From 4bd2ccaa016746be3d0730e728f2dfe2cd793189 Mon Sep 17 00:00:00 2001 From: Abel Carreras Date: Mon, 21 Oct 2024 14:30:00 +0200 Subject: [PATCH] Update test --- tests/Eth00_ras22.yaml | 170 +++++++++---------- tests/Eth00_ras44.yaml | 170 +++++++++---------- tests/Eth00_ras66.yaml | 146 ++++++++--------- tests/Eth90_ras22.yaml | 240 +++++++++++++-------------- tests/Eth90_ras44.yaml | 342 +++++++++++++++++++-------------------- tests/Eth90_ras66.yaml | 214 ++++++++++++------------ tests/EthDist_ras22.yaml | 204 +++++++++++------------ tests/EthDist_ras44.yaml | 272 +++++++++++++++---------------- tests/EthDist_ras66.yaml | 312 +++++++++++++++++------------------ tests/test_data.db | Bin 17690624 -> 18464768 bytes 10 files changed, 1035 insertions(+), 1035 deletions(-) diff --git a/tests/Eth00_ras22.yaml b/tests/Eth00_ras22.yaml index 3b60cc6..4d117d3 100644 --- a/tests/Eth00_ras22.yaml +++ b/tests/Eth00_ras22.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '10' - amplitude: 0.97723329605467 + amplitude: 0.97723329605466 beta: '10' hole: '' occupations: @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.19675421357781 + amplitude: -0.1967542135778 beta: '01' hole: '' occupations: @@ -247,17 +247,17 @@ excited_states: - 0.127969 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -289,7 +289,7 @@ excited_states: transition_moment: null - configurations: - alpha: '01' - amplitude: 0.69917790456712 + amplitude: 0.69917790456711 beta: '10' hole: '' occupations: @@ -537,15 +537,15 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -582,9 +582,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '10' + - alpha: '11' amplitude: 0.68904848347275 - beta: '11' + beta: '10' hole: '7' occupations: alpha: @@ -594,6 +594,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -637,7 +638,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -645,7 +645,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -689,10 +688,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '11' - amplitude: -0.68904848347273 - beta: '10' + - alpha: '10' + amplitude: -0.68904848347274 + beta: '11' hole: '7' occupations: alpha: @@ -702,7 +702,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -746,6 +745,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -753,6 +753,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -796,7 +797,6 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - alpha: '01' amplitude: 0.14055934784772 @@ -907,7 +907,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.14055934784771 + amplitude: -0.14055934784772 beta: '01' hole: '5' occupations: @@ -1045,9 +1045,9 @@ excited_states: - 0.252608 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -1092,9 +1092,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '11' - amplitude: -0.66521057773374 - beta: '10' + - alpha: '10' + amplitude: -0.66521057773375 + beta: '11' hole: '7' occupations: alpha: @@ -1104,7 +1104,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1148,6 +1147,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1155,6 +1155,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1198,11 +1199,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '10' - amplitude: -0.66521057773372 - beta: '11' + - alpha: '11' + amplitude: -0.66521057773374 + beta: '10' hole: '7' occupations: alpha: @@ -1212,6 +1212,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1255,7 +1256,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -1263,7 +1263,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1307,10 +1306,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '10' - amplitude: 0.17213907232531 - beta: '00' + - alpha: '00' + amplitude: 0.17213907232524 + beta: '10' hole: '' occupations: alpha: @@ -1321,10 +1321,10 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -1372,10 +1372,10 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -1416,9 +1416,9 @@ excited_states: - 0 - 0 part: '11' - - alpha: '00' - amplitude: 0.17213907232529 - beta: '10' + - alpha: '10' + amplitude: 0.17213907232524 + beta: '00' hole: '' occupations: alpha: @@ -1429,10 +1429,10 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -1480,10 +1480,10 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -1524,9 +1524,9 @@ excited_states: - 0 - 0 part: '11' - - alpha: '11' - amplitude: -0.16212744155819 - beta: '01' + - alpha: '01' + amplitude: 0.16212744155818 + beta: '11' hole: '5' occupations: alpha: @@ -1534,10 +1534,10 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -1585,10 +1585,10 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1632,9 +1632,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '01' - amplitude: -0.16212744155818 - beta: '11' + - alpha: '11' + amplitude: 0.16212744155818 + beta: '01' hole: '5' occupations: alpha: @@ -1642,10 +1642,10 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1693,10 +1693,10 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -1775,13 +1775,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -1818,9 +1818,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '00' - amplitude: 0.69363903297743 - beta: '10' + - alpha: '10' + amplitude: 0.69363903297741 + beta: '00' hole: '' occupations: alpha: @@ -1831,9 +1831,9 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -1882,9 +1882,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -1926,9 +1926,9 @@ excited_states: - 0 - 0 part: '10' - - alpha: '10' + - alpha: '00' amplitude: -0.6936390329774 - beta: '00' + beta: '10' hole: '' occupations: alpha: @@ -1939,9 +1939,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -1990,9 +1990,9 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2047,7 +2047,7 @@ excited_states: - 0.0 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 10.257449319701 + - 10.257449319702 excitation_energy_units: eV mulliken_population: charge: @@ -2065,9 +2065,9 @@ excited_states: - -0.105451 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -2363,13 +2363,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -2635,7 +2635,7 @@ excited_states: - 0.0 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 10.488683972607 + - 10.488683972608 excitation_energy_units: eV mulliken_population: charge: @@ -2653,17 +2653,17 @@ excited_states: - 0.126787 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -2836,7 +2836,7 @@ interstate_properties: - 5 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-0.354729985j' + - !!python/complex '0.354729985j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.498999 @@ -3076,7 +3076,7 @@ interstate_properties: - 2 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '0.354729985j' + - !!python/complex '-0.354729985j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.498999 diff --git a/tests/Eth00_ras44.yaml b/tests/Eth00_ras44.yaml index f22079c..65ef2d7 100644 --- a/tests/Eth00_ras44.yaml +++ b/tests/Eth00_ras44.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '1100' - amplitude: 0.97695219438872 + amplitude: 0.97695219438873 beta: '1100' hole: '' occupations: @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.18545064535523 + amplitude: -0.18545064535522 beta: '1010' hole: '' occupations: @@ -247,7 +247,7 @@ excited_states: - 0.121512 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -255,9 +255,9 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -304,9 +304,9 @@ excited_states: total_energy_units: au transition_moment: null - configurations: - - alpha: '1100' + - alpha: '1010' amplitude: 0.69815389889988 - beta: '1010' + beta: '1100' hole: '' occupations: alpha: @@ -317,8 +317,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -368,7 +368,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -411,10 +410,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '1010' - amplitude: -0.69815389889987 - beta: '1100' + - alpha: '1100' + amplitude: -0.69815389889988 + beta: '1010' hole: '' occupations: alpha: @@ -425,7 +425,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -468,6 +467,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -476,8 +476,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -551,17 +551,17 @@ excited_states: - 0.131326 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -615,7 +615,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: -0.68629978659598 + amplitude: 0.686299786596 beta: '1100' hole: '' occupations: @@ -723,7 +723,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.68629978659598 + amplitude: -0.68629978659597 beta: '0110' hole: '' occupations: @@ -830,9 +830,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1010' - amplitude: 0.12564522832445 - beta: '1110' + - alpha: '1110' + amplitude: 0.12564522832446 + beta: '1010' hole: '5' occupations: alpha: @@ -840,10 +840,10 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -891,10 +891,10 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -938,9 +938,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1110' + - alpha: '1010' amplitude: -0.12564522832445 - beta: '1010' + beta: '1110' hole: '5' occupations: alpha: @@ -948,10 +948,10 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -999,10 +999,10 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1081,13 +1081,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -1146,9 +1146,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '0110' - amplitude: -0.67096273667123 - beta: '1100' + - alpha: '1100' + amplitude: 0.67096273667126 + beta: '0110' hole: '' occupations: alpha: @@ -1158,7 +1158,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1202,6 +1201,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1209,6 +1209,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1252,11 +1253,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '1100' - amplitude: -0.67096273667123 - beta: '0110' + - alpha: '0110' + amplitude: 0.67096273667121 + beta: '1100' hole: '' occupations: alpha: @@ -1266,6 +1266,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1309,7 +1310,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -1317,7 +1317,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1361,9 +1360,10 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - alpha: '1010' - amplitude: -0.1505443170787 + amplitude: 0.15054431707871 beta: '1110' hole: '5' occupations: @@ -1471,7 +1471,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.1505443170787 + amplitude: 0.1505443170787 beta: '1010' hole: '5' occupations: @@ -1579,7 +1579,7 @@ excited_states: - 0 part: '' - alpha: '1000' - amplitude: 0.13360585859931 + amplitude: 0.1336058585993 beta: '1100' hole: '' occupations: @@ -1687,7 +1687,7 @@ excited_states: - 0 part: '11' - alpha: '1100' - amplitude: 0.1336058585993 + amplitude: 0.13360585859928 beta: '1000' hole: '' occupations: @@ -1825,17 +1825,17 @@ excited_states: - 0.217041 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -1894,9 +1894,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '1010' - amplitude: 0.69348495552703 - beta: '1100' + - alpha: '1100' + amplitude: 0.69348495552702 + beta: '1010' hole: '' occupations: alpha: @@ -1907,7 +1907,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1950,6 +1949,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1958,8 +1958,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2002,9 +2002,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1100' - amplitude: 0.69348495552702 - beta: '1010' + - alpha: '1010' + amplitude: 0.69348495552701 + beta: '1100' hole: '' occupations: alpha: @@ -2015,8 +2015,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2066,7 +2066,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -2109,6 +2108,7 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -2141,17 +2141,17 @@ excited_states: - 0.121003 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -2209,7 +2209,7 @@ excited_states: - 0.0 - configurations: - alpha: '1100' - amplitude: 0.68952022780717 + amplitude: 0.68952022780705 beta: '1001' hole: '' occupations: @@ -2317,7 +2317,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -0.68952022780685 + amplitude: -0.68952022780702 beta: '1100' hole: '' occupations: @@ -2437,7 +2437,7 @@ excited_states: - 0.0 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 9.994185098971 + - 9.994185098972 excitation_energy_units: eV mulliken_population: charge: @@ -2459,13 +2459,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -2525,7 +2525,7 @@ excited_states: - 0.0 - configurations: - alpha: '1001' - amplitude: 0.68501218380079 + amplitude: 0.68501218380067 beta: '1100' hole: '' occupations: @@ -2633,7 +2633,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.68501218380047 + amplitude: 0.68501218380064 beta: '1001' hole: '' occupations: @@ -2741,7 +2741,7 @@ excited_states: - 0 part: '' - alpha: '1000' - amplitude: 0.11789628078528 + amplitude: 0.11789628078531 beta: '1010' hole: '' occupations: @@ -2849,7 +2849,7 @@ excited_states: - 0 part: '12' - alpha: '1010' - amplitude: 0.11789628078524 + amplitude: 0.1178962807853 beta: '1000' hole: '' occupations: @@ -2969,7 +2969,7 @@ excited_states: - 0.0 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 10.250332667052 + - 10.250332667053 excitation_energy_units: eV mulliken_population: charge: @@ -2987,9 +2987,9 @@ excited_states: - -0.044555 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3088,7 +3088,7 @@ interstate_properties: - 1 - 4 : angular_momentum: - - !!python/complex '1.418634772j' + - !!python/complex '-1.418634772j' - !!python/complex '0.0' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3328,7 +3328,7 @@ interstate_properties: - 4 - 1 : angular_momentum: - - !!python/complex '-1.418634772j' + - !!python/complex '1.418634772j' - !!python/complex '0.0' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3494,7 +3494,7 @@ interstate_properties: - 7 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '0.225714407j' + - !!python/complex '-0.225714407j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.477973 @@ -3659,7 +3659,7 @@ interstate_properties: - 5 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-0.225714407j' + - !!python/complex '0.225714407j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.477973 diff --git a/tests/Eth00_ras66.yaml b/tests/Eth00_ras66.yaml index 69aa066..781c4f3 100644 --- a/tests/Eth00_ras66.yaml +++ b/tests/Eth00_ras66.yaml @@ -247,13 +247,13 @@ excited_states: - 0.116536 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -330,9 +330,9 @@ excited_states: total_energy_units: au transition_moment: null - configurations: - - alpha: '110100' + - alpha: '111000' amplitude: 0.69547543407302 - beta: '111000' + beta: '110100' hole: '' occupations: alpha: @@ -343,7 +343,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -386,6 +385,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -394,8 +394,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -438,9 +438,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '111000' + - alpha: '110100' amplitude: -0.69547543407301 - beta: '110100' + beta: '111000' hole: '' occupations: alpha: @@ -451,8 +451,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -502,7 +502,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -545,6 +544,7 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -577,17 +577,17 @@ excited_states: - 0.136765 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -667,7 +667,7 @@ excited_states: - 0.0 - configurations: - alpha: '111000' - amplitude: 0.67924963535061 + amplitude: 0.67924963535066 beta: '101100' hole: '' occupations: @@ -775,7 +775,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: -0.67924963535052 + amplitude: -0.67924963535046 beta: '111000' hole: '' occupations: @@ -883,7 +883,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.11320261380882 + amplitude: 0.11320261380883 beta: '111100' hole: '5' occupations: @@ -991,7 +991,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: 0.11320261380881 + amplitude: -0.11320261380879 beta: '110100' hole: '5' occupations: @@ -1099,7 +1099,7 @@ excited_states: - 0 part: '' - alpha: '110001' - amplitude: 0.10431519494611 + amplitude: -0.10431519494612 beta: '111000' hole: '' occupations: @@ -1207,7 +1207,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.10431519494608 + amplitude: 0.10431519494608 beta: '110001' hole: '' occupations: @@ -1345,9 +1345,9 @@ excited_states: - 0.21563 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -1431,16 +1431,16 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.747497481559 + - -77.747497481558 total_energy_units: au transition_moment: - 0.0 - 0.0 - 0.0 - configurations: - - alpha: '111000' - amplitude: 0.68386658227381 - beta: '110100' + - alpha: '110100' + amplitude: 0.68386658227382 + beta: '111000' hole: '' occupations: alpha: @@ -1451,8 +1451,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1502,7 +1502,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1545,10 +1544,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '110100' - amplitude: 0.6838665822738 - beta: '111000' + - alpha: '111000' + amplitude: 0.68386658227381 + beta: '110100' hole: '' occupations: alpha: @@ -1559,7 +1559,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1602,6 +1601,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1610,8 +1610,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1685,9 +1685,9 @@ excited_states: - 0.141304 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -1783,7 +1783,7 @@ excited_states: - 0.0 - configurations: - alpha: '101100' - amplitude: 0.65019228882773 + amplitude: -0.6501922888279 beta: '111000' hole: '' occupations: @@ -1891,7 +1891,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.65019228882764 + amplitude: -0.65019228882771 beta: '101100' hole: '' occupations: @@ -1998,9 +1998,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110001' - amplitude: 0.20668444593691 - beta: '111000' + - alpha: '111000' + amplitude: 0.20668444593653 + beta: '110001' hole: '' occupations: alpha: @@ -2011,10 +2011,10 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2062,10 +2062,10 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2106,9 +2106,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '111000' - amplitude: 0.20668444593691 - beta: '110001' + - alpha: '110001' + amplitude: 0.2066844459365 + beta: '111000' hole: '' occupations: alpha: @@ -2119,10 +2119,10 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2170,10 +2170,10 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2215,7 +2215,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: -0.13470664138837 + amplitude: -0.1347066413884 beta: '110100' hole: '5' occupations: @@ -2323,7 +2323,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.13470664138835 + amplitude: -0.13470664138837 beta: '111100' hole: '5' occupations: @@ -2465,13 +2465,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -2555,7 +2555,7 @@ excited_states: - 0.0 - configurations: - alpha: '111000' - amplitude: 0.68479730986909 + amplitude: 0.68479730986883 beta: '110010' hole: '' occupations: @@ -2663,7 +2663,7 @@ excited_states: - 0 part: '' - alpha: '110010' - amplitude: -0.68479730986849 + amplitude: -0.68479730986873 beta: '111000' hole: '' occupations: @@ -2783,7 +2783,7 @@ excited_states: - 0.0 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 9.792856176237 + - 9.792856176238 excitation_energy_units: eV mulliken_population: charge: @@ -2805,13 +2805,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -2901,7 +2901,7 @@ excited_states: - 0.0 - configurations: - alpha: '110010' - amplitude: 0.68091276095634 + amplitude: 0.68091276095608 beta: '111000' hole: '' occupations: @@ -3009,7 +3009,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.68091276095574 + amplitude: 0.68091276095598 beta: '110010' hole: '' occupations: @@ -3117,7 +3117,7 @@ excited_states: - 0 part: '' - alpha: '110000' - amplitude: 0.10466542991709 + amplitude: -0.10466542991708 beta: '110100' hole: '' occupations: @@ -3225,7 +3225,7 @@ excited_states: - 0 part: '12' - alpha: '110100' - amplitude: 0.10466542991702 + amplitude: -0.10466542991707 beta: '110000' hole: '' occupations: @@ -3345,7 +3345,7 @@ excited_states: - 0.0 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 10.036339229135 + - 10.036339229136 excitation_energy_units: eV mulliken_population: charge: @@ -3363,9 +3363,9 @@ excited_states: - -0.012592 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3509,7 +3509,7 @@ interstate_properties: - 1 - 5 : angular_momentum: - - !!python/complex '1.407151992j' + - !!python/complex '-1.407151992j' - !!python/complex '0.0' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3810,7 +3810,7 @@ interstate_properties: - 7 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '0.219405859j' + - !!python/complex '-0.219405859j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.475597 @@ -3824,7 +3824,7 @@ interstate_properties: - 5 - 1 : angular_momentum: - - !!python/complex '-1.407151992j' + - !!python/complex '1.407151992j' - !!python/complex '0.0' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -4050,7 +4050,7 @@ interstate_properties: - 4 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-0.219405859j' + - !!python/complex '0.219405859j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.475597 diff --git a/tests/Eth90_ras22.yaml b/tests/Eth90_ras22.yaml index 61f025d..1c4ea82 100644 --- a/tests/Eth90_ras22.yaml +++ b/tests/Eth90_ras22.yaml @@ -1,8 +1,8 @@ excited_states: - configurations: - - alpha: '01' - amplitude: 0.7071067811866 - beta: '10' + - alpha: '10' + amplitude: 0.70710678118657 + beta: '01' hole: '' occupations: alpha: @@ -13,7 +13,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -44,6 +43,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -52,8 +52,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -84,9 +84,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '10' - amplitude: -0.70710678118649 - beta: '01' + - alpha: '01' + amplitude: -0.70710678118652 + beta: '10' hole: '' occupations: alpha: @@ -97,8 +97,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -136,7 +136,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -167,6 +166,7 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -199,13 +199,13 @@ excited_states: - 0.176601 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -234,13 +234,13 @@ excited_states: - 1.0 oscillator_strength: null total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.942732007254 + - -77.942732007253 total_energy_units: au transition_moment: null - configurations: - - alpha: '10' - amplitude: 0.7070816991208 - beta: '01' + - alpha: '01' + amplitude: 0.70708169912077 + beta: '10' hole: '' occupations: alpha: @@ -251,8 +251,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -290,7 +290,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -321,10 +320,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '01' - amplitude: 0.70708169912069 - beta: '10' + - alpha: '10' + amplitude: 0.70708169912072 + beta: '01' hole: '' occupations: alpha: @@ -335,7 +335,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -366,6 +365,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -374,8 +374,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -439,15 +439,15 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -473,7 +473,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.939550271806 + - -77.939550271805 total_energy_units: au transition_moment: - 0.0 @@ -481,7 +481,7 @@ excited_states: - 0.0 - configurations: - alpha: '10' - amplitude: 0.64552426867116 + amplitude: 0.64552426867158 beta: '10' hole: '' occupations: @@ -565,7 +565,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.64552425261286 + amplitude: -0.64552425261244 beta: '01' hole: '' occupations: @@ -649,7 +649,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.1744253124371 + amplitude: -0.17442531243722 beta: '11' hole: '6' occupations: @@ -733,7 +733,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.1744253124371 + amplitude: -0.17442531243722 beta: '10' hole: '6' occupations: @@ -817,7 +817,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.17442530815017 + amplitude: -0.17442530815005 beta: '11' hole: '5' occupations: @@ -901,7 +901,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.17442530815017 + amplitude: -0.17442530815005 beta: '01' hole: '5' occupations: @@ -1015,17 +1015,17 @@ excited_states: - 0.202158 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -1063,7 +1063,7 @@ excited_states: - 0.0 - configurations: - alpha: '01' - amplitude: 0.64225524564108 + amplitude: 0.64225524564151 beta: '01' hole: '' occupations: @@ -1147,7 +1147,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.64225522951067 + amplitude: 0.64225522951025 beta: '10' hole: '' occupations: @@ -1231,7 +1231,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.17523348057711 + amplitude: 0.17523348057723 beta: '11' hole: '5' occupations: @@ -1315,7 +1315,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.17523348057711 + amplitude: 0.17523348057723 beta: '01' hole: '5' occupations: @@ -1399,7 +1399,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.17523347613308 + amplitude: -0.17523347613297 beta: '11' hole: '6' occupations: @@ -1483,7 +1483,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.17523347613308 + amplitude: -0.17523347613297 beta: '10' hole: '6' occupations: @@ -1597,17 +1597,17 @@ excited_states: - 0.197965 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -1645,7 +1645,7 @@ excited_states: - 0.0 - configurations: - alpha: '00' - amplitude: 0.48090779144817 + amplitude: 0.48090779144015 beta: '10' hole: '' occupations: @@ -1729,7 +1729,7 @@ excited_states: - 0 part: '10' - alpha: '10' - amplitude: -0.48090777395645 + amplitude: -0.48090777394844 beta: '00' hole: '' occupations: @@ -1813,7 +1813,7 @@ excited_states: - 0 part: '10' - alpha: '10' - amplitude: 0.40492126210392 + amplitude: 0.4049212620943 beta: '00' hole: '' occupations: @@ -1897,7 +1897,7 @@ excited_states: - 0 part: '11' - alpha: '00' - amplitude: -0.4049212143254 + amplitude: -0.40492121431577 beta: '10' hole: '' occupations: @@ -1981,7 +1981,7 @@ excited_states: - 0 part: '11' - alpha: '11' - amplitude: -0.28545514292356 + amplitude: -0.28545514291761 beta: '01' hole: '7' occupations: @@ -2065,7 +2065,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.28545512888834 + amplitude: 0.28545512888238 beta: '11' hole: '7' occupations: @@ -2149,7 +2149,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.12993473401244 + amplitude: -0.1299347340098 beta: '11' hole: '4' occupations: @@ -2233,7 +2233,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.12993463319755 + amplitude: 0.12993463319491 beta: '01' hole: '4' occupations: @@ -2329,7 +2329,7 @@ excited_states: - -0.9758 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 8.375461974037 + - 8.375461974036 excitation_energy_units: eV mulliken_population: charge: @@ -2347,9 +2347,9 @@ excited_states: - 0.192295 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -2387,16 +2387,16 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 5.0e-05 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.634939436734 + - -77.634939436733 total_energy_units: au transition_moment: - 0.0 - 0.0156 - 0.0 - configurations: - - alpha: '00' - amplitude: 0.4809077585936 - beta: '01' + - alpha: '01' + amplitude: 0.4809077585828 + beta: '00' hole: '' occupations: alpha: @@ -2408,7 +2408,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -2438,6 +2437,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -2447,8 +2447,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2478,9 +2478,9 @@ excited_states: - 0 - 0 part: '10' - - alpha: '01' - amplitude: -0.4809077585936 - beta: '00' + - alpha: '00' + amplitude: -0.48090775858279 + beta: '01' hole: '' occupations: alpha: @@ -2492,8 +2492,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2531,7 +2531,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -2561,10 +2560,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '10' - - alpha: '00' - amplitude: 0.40492117444021 - beta: '01' + - alpha: '01' + amplitude: 0.40492117443391 + beta: '00' hole: '' occupations: alpha: @@ -2576,9 +2576,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2615,9 +2615,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2646,9 +2646,9 @@ excited_states: - 0 - 0 part: '11' - - alpha: '01' - amplitude: -0.40492117444021 - beta: '00' + - alpha: '00' + amplitude: -0.4049211744339 + beta: '01' hole: '' occupations: alpha: @@ -2660,9 +2660,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2699,9 +2699,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2731,7 +2731,7 @@ excited_states: - 0 part: '11' - alpha: '11' - amplitude: -0.28545512541041 + amplitude: 0.28545512540445 beta: '10' hole: '7' occupations: @@ -2815,7 +2815,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.2854551254104 + amplitude: -0.28545512540444 beta: '11' hole: '7' occupations: @@ -2899,7 +2899,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.12993499370311 + amplitude: -0.12993499370048 beta: '11' hole: '4' occupations: @@ -2983,7 +2983,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.12993499370311 + amplitude: 0.12993499370048 beta: '10' hole: '4' occupations: @@ -3079,7 +3079,7 @@ excited_states: - 0.9758 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 8.375461976213 + - 8.375461976212 excitation_energy_units: eV mulliken_population: charge: @@ -3097,17 +3097,17 @@ excited_states: - -0.162007 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -3137,7 +3137,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 5.0e-05 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.634939436654 + - -77.634939436653 total_energy_units: au transition_moment: - 0.0156 @@ -3145,7 +3145,7 @@ excited_states: - 0.0 - configurations: - alpha: '00' - amplitude: -0.48582762289869 + amplitude: -0.48582762290041 beta: '10' hole: '' occupations: @@ -3229,7 +3229,7 @@ excited_states: - 0 part: '10' - alpha: '10' - amplitude: -0.48582739361135 + amplitude: -0.48582739361304 beta: '00' hole: '' occupations: @@ -3313,7 +3313,7 @@ excited_states: - 0 part: '10' - alpha: '00' - amplitude: 0.48038685295723 + amplitude: 0.48038685295555 beta: '10' hole: '' occupations: @@ -3397,7 +3397,7 @@ excited_states: - 0 part: '11' - alpha: '10' - amplitude: 0.48038685097799 + amplitude: 0.48038685097627 beta: '00' hole: '' occupations: @@ -3481,7 +3481,7 @@ excited_states: - 0 part: '11' - alpha: '01' - amplitude: -0.12786868913873 + amplitude: -0.12786868913865 beta: '11' hole: '7' occupations: @@ -3565,7 +3565,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.12786851496175 + amplitude: -0.12786851496171 beta: '01' hole: '7' occupations: @@ -3719,7 +3719,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.620089218068 + - -77.620089218067 total_energy_units: au transition_moment: - 0.0 @@ -3775,8 +3775,8 @@ interstate_properties: - 1 - 5 : angular_momentum: - - !!python/complex '-0.575095243j' - - !!python/complex '2.956e-06j' + - !!python/complex '0.575095243j' + - !!python/complex '-4.675e-06j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.5 @@ -3790,8 +3790,8 @@ interstate_properties: - 1 - 6 : angular_momentum: - - !!python/complex '-2.956e-06j' - - !!python/complex '-0.57509514j' + - !!python/complex '4.675e-06j' + - !!python/complex '0.575095139j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.5 @@ -3805,7 +3805,7 @@ interstate_properties: - 1 - 7 : angular_momentum: - - !!python/complex '-1.2e-08j' + - !!python/complex '1.2e-08j' - !!python/complex '0.0' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3837,7 +3837,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '0.746556178j' + - !!python/complex '-0.746556178j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.933113 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3852,7 +3852,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '-9e-09j' + - !!python/complex '9e-09j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.212609 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3927,7 +3927,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '-0.746556178j' + - !!python/complex '0.746556178j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.933113 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3956,7 +3956,7 @@ interstate_properties: - 5 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '2.4e-07j' + - !!python/complex '-2.4e-07j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.464607 @@ -3986,7 +3986,7 @@ interstate_properties: - 7 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '0.625251133j' + - !!python/complex '-0.625251133j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.463107 @@ -4017,7 +4017,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '9e-09j' + - !!python/complex '-9e-09j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.212609 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -4046,7 +4046,7 @@ interstate_properties: - 5 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '1.36e-07j' + - !!python/complex '-1.36e-07j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.463156 @@ -4076,7 +4076,7 @@ interstate_properties: - 7 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '0.371688183j' + - !!python/complex '-0.371688183j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.461772 @@ -4090,8 +4090,8 @@ interstate_properties: - 5 - 1 : angular_momentum: - - !!python/complex '0.575095243j' - - !!python/complex '-2.956e-06j' + - !!python/complex '-0.575095243j' + - !!python/complex '4.675e-06j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.5 @@ -4121,7 +4121,7 @@ interstate_properties: - 3 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-2.4e-07j' + - !!python/complex '2.4e-07j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.464607 @@ -4136,7 +4136,7 @@ interstate_properties: - 4 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-1.36e-07j' + - !!python/complex '1.36e-07j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.463156 @@ -4180,8 +4180,8 @@ interstate_properties: - 6 - 1 : angular_momentum: - - !!python/complex '2.956e-06j' - - !!python/complex '0.57509514j' + - !!python/complex '-4.675e-06j' + - !!python/complex '-0.575095139j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.5 @@ -4270,7 +4270,7 @@ interstate_properties: - 7 - 1 : angular_momentum: - - !!python/complex '1.2e-08j' + - !!python/complex '-1.2e-08j' - !!python/complex '0.0' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -4301,7 +4301,7 @@ interstate_properties: - 3 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-0.625251133j' + - !!python/complex '0.625251133j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.463107 @@ -4316,7 +4316,7 @@ interstate_properties: - 4 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-0.371688183j' + - !!python/complex '0.371688183j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.461772 diff --git a/tests/Eth90_ras44.yaml b/tests/Eth90_ras44.yaml index 2335af6..4a09528 100644 --- a/tests/Eth90_ras44.yaml +++ b/tests/Eth90_ras44.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '1100' - amplitude: 0.70555919336448 + amplitude: 0.70555919336397 beta: '1010' hole: '' occupations: @@ -85,7 +85,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.70555919336297 + amplitude: -0.70555919336349 beta: '1100' hole: '' occupations: @@ -201,15 +201,15 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -263,7 +263,7 @@ excited_states: transition_moment: null - configurations: - alpha: '1010' - amplitude: 0.7054180537599 + amplitude: 0.70541805375938 beta: '1100' hole: '' occupations: @@ -347,7 +347,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.70541805375838 + amplitude: 0.7054180537589 beta: '1010' hole: '' occupations: @@ -461,13 +461,13 @@ excited_states: - 0.170929 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -527,7 +527,7 @@ excited_states: - 0.0 - configurations: - alpha: '1100' - amplitude: 0.6529672839668 + amplitude: 0.65296728396454 beta: '1100' hole: '' occupations: @@ -611,7 +611,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.65296707405525 + amplitude: -0.65296707405751 beta: '1010' hole: '' occupations: @@ -695,7 +695,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.15256248862628 + amplitude: -0.15256248862575 beta: '1110' hole: '6' occupations: @@ -779,7 +779,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.15256248862628 + amplitude: -0.15256248862575 beta: '1100' hole: '6' occupations: @@ -863,7 +863,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.15256243982199 + amplitude: -0.15256243982252 beta: '1110' hole: '5' occupations: @@ -947,7 +947,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: 0.15256243982199 + amplitude: -0.15256243982252 beta: '1010' hole: '5' occupations: @@ -1061,17 +1061,17 @@ excited_states: - 0.197532 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -1135,7 +1135,7 @@ excited_states: - 0.0 - configurations: - alpha: '1010' - amplitude: 0.64913343344257 + amplitude: 0.6491334334403 beta: '1010' hole: '' occupations: @@ -1219,7 +1219,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.64913322228744 + amplitude: 0.64913322228972 beta: '1100' hole: '' occupations: @@ -1303,7 +1303,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.1511239652451 + amplitude: 0.15112396524457 beta: '1110' hole: '5' occupations: @@ -1387,7 +1387,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.1511239652451 + amplitude: 0.15112396524457 beta: '1010' hole: '5' occupations: @@ -1471,7 +1471,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.15112391598408 + amplitude: -0.15112391598461 beta: '1110' hole: '6' occupations: @@ -1555,7 +1555,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.15112391598408 + amplitude: -0.15112391598461 beta: '1100' hole: '6' occupations: @@ -1669,15 +1669,15 @@ excited_states: - 0.191252 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 units: au @@ -1742,9 +1742,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '1001' - amplitude: -0.52284648494987 - beta: '1010' + - alpha: '1010' + amplitude: -0.52284648492718 + beta: '1001' hole: '' occupations: alpha: @@ -1756,7 +1756,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -1786,6 +1785,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1795,8 +1795,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1826,9 +1826,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1010' - amplitude: 0.52284648490392 - beta: '1001' + - alpha: '1001' + amplitude: 0.5228464849263 + beta: '1010' hole: '' occupations: alpha: @@ -1840,8 +1840,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1879,7 +1879,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -1909,10 +1908,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '1100' - amplitude: -0.33956084453783 - beta: '0110' + - alpha: '0110' + amplitude: -0.33956084453611 + beta: '1100' hole: '' occupations: alpha: @@ -1922,6 +1922,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1953,7 +1954,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -1961,7 +1961,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1993,10 +1992,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '0110' - amplitude: 0.33956084453407 - beta: '1100' + - alpha: '1100' + amplitude: 0.33956084453604 + beta: '0110' hole: '' occupations: alpha: @@ -2006,7 +2006,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -2038,6 +2037,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -2045,6 +2045,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -2076,11 +2077,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '1010' - amplitude: 0.28210924147857 - beta: '1000' + - alpha: '1000' + amplitude: 0.28210924147344 + beta: '1010' hole: '' occupations: alpha: @@ -2092,9 +2092,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2131,9 +2131,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2162,9 +2162,9 @@ excited_states: - 0 - 0 part: '11' - - alpha: '1000' - amplitude: -0.28210924146873 - beta: '1010' + - alpha: '1010' + amplitude: -0.28210924147328 + beta: '1000' hole: '' occupations: alpha: @@ -2176,9 +2176,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2215,9 +2215,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2246,16 +2246,15 @@ excited_states: - 0 - 0 part: '11' - - alpha: '1110' - amplitude: 0.11348546415999 - beta: '1100' + - alpha: '1100' + amplitude: 0.11348546415774 + beta: '1110' hole: '4' occupations: alpha: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -2290,10 +2289,12 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -2328,17 +2329,17 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '1100' - amplitude: -0.11348546415549 - beta: '1110' + - alpha: '1110' + amplitude: -0.11348546415767 + beta: '1100' hole: '4' occupations: alpha: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -2373,12 +2374,10 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -2413,6 +2412,7 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -2445,9 +2445,9 @@ excited_states: - -0.074405 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -2518,9 +2518,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '1001' - amplitude: -0.52283033130444 - beta: '1100' + - alpha: '1100' + amplitude: -0.52283033130419 + beta: '1001' hole: '' occupations: alpha: @@ -2531,9 +2531,9 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2570,9 +2570,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2602,9 +2602,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1100' - amplitude: 0.52282709242016 - beta: '1001' + - alpha: '1001' + amplitude: 0.52282709242009 + beta: '1100' hole: '' occupations: alpha: @@ -2615,9 +2615,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2654,9 +2654,9 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2686,9 +2686,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1010' - amplitude: -0.33956138063133 - beta: '0110' + - alpha: '0110' + amplitude: -0.33956138063137 + beta: '1010' hole: '' occupations: alpha: @@ -2698,9 +2698,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 1 + - 1 - 0 - 0 - 0 @@ -2737,8 +2737,8 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 + - 0 - 1 - 0 - 0 @@ -2770,9 +2770,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '0110' - amplitude: 0.33956055608365 - beta: '1010' + - alpha: '1010' + amplitude: 0.33956055608371 + beta: '0110' hole: '' occupations: alpha: @@ -2782,8 +2782,8 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 + - 0 - 1 - 0 - 0 @@ -2821,9 +2821,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 1 + - 1 - 0 - 0 - 0 @@ -2854,9 +2854,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1000' - amplitude: 0.28214378177334 - beta: '1100' + - alpha: '1100' + amplitude: 0.28214378177313 + beta: '1000' hole: '' occupations: alpha: @@ -2867,10 +2867,10 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2906,10 +2906,10 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2938,9 +2938,9 @@ excited_states: - 0 - 0 part: '11' - - alpha: '1100' - amplitude: -0.28213942933125 - beta: '1000' + - alpha: '1000' + amplitude: -0.28213942933114 + beta: '1100' hole: '' occupations: alpha: @@ -2951,10 +2951,10 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2990,10 +2990,10 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -3022,20 +3022,20 @@ excited_states: - 0 - 0 part: '11' - - alpha: '1010' - amplitude: 0.11350543323928 - beta: '1110' + - alpha: '1110' + amplitude: 0.11350543323926 + beta: '1010' hole: '4' occupations: alpha: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -3070,11 +3070,11 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -3106,20 +3106,20 @@ excited_states: - 0 - 0 part: '' - - alpha: '1110' - amplitude: -0.11348483448108 - beta: '1010' + - alpha: '1010' + amplitude: -0.11348483448107 + beta: '1110' hole: '4' occupations: alpha: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -3154,11 +3154,11 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -3200,10 +3200,10 @@ excited_states: dipole_moment: - 0.0 - 0.0 - - -0.8532 + - -0.853 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 8.103825160229 + - 8.10382516023 excitation_energy_units: eV mulliken_population: charge: @@ -3221,17 +3221,17 @@ excited_states: - 0.19813 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -1.3e-05 + - 1.3e-05 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - 9.0e-06 + - -9.0e-06 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - 3.0e-06 + - -3.0e-06 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - 3.0e-06 + - -3.0e-06 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -1.0e-06 + - 1.0e-06 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -1.0e-06 + - 1.0e-06 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -3287,16 +3287,16 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.003007 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.649865194428 + - -77.649865194427 total_energy_units: au transition_moment: - 0.0 - 0.1231 - 0.0 - configurations: - - alpha: '1100' - amplitude: 0.5939445048201 - beta: '0110' + - alpha: '0110' + amplitude: 0.59394450474236 + beta: '1100' hole: '' occupations: alpha: @@ -3306,6 +3306,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -3337,7 +3338,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -3345,7 +3345,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -3377,10 +3376,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '0110' - amplitude: -0.59394450466196 - beta: '1100' + - alpha: '1100' + amplitude: -0.59394450473947 + beta: '0110' hole: '' occupations: alpha: @@ -3390,7 +3390,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -3422,6 +3421,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -3429,6 +3429,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -3460,11 +3461,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '1010' - amplitude: 0.30424214908749 - beta: '1001' + - alpha: '1001' + amplitude: 0.3042421487559 + beta: '1010' hole: '' occupations: alpha: @@ -3476,8 +3476,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -3515,7 +3515,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -3545,10 +3544,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '1001' - amplitude: -0.30424214841148 - beta: '1010' + - alpha: '1010' + amplitude: -0.30424214874352 + beta: '1001' hole: '' occupations: alpha: @@ -3560,7 +3560,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -3590,6 +3589,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -3599,8 +3599,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -3630,9 +3630,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1010' - amplitude: 0.16380415668057 - beta: '1000' + - alpha: '1000' + amplitude: 0.1638041564059 + beta: '1010' hole: '' occupations: alpha: @@ -3644,9 +3644,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -3683,9 +3683,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -3714,9 +3714,9 @@ excited_states: - 0 - 0 part: '11' - - alpha: '1000' - amplitude: -0.16380415612101 - beta: '1010' + - alpha: '1010' + amplitude: -0.16380415639564 + beta: '1000' hole: '' occupations: alpha: @@ -3728,9 +3728,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -3767,9 +3767,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -3833,13 +3833,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -3891,7 +3891,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.002912 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.634914423767 + - -77.634914423766 total_energy_units: au transition_moment: - 0.1182 @@ -3947,8 +3947,8 @@ interstate_properties: - 1 - 5 : angular_momentum: - - !!python/complex '-1.2e-08j' - - !!python/complex '0.455319494j' + - !!python/complex '-3.19e-07j' + - !!python/complex '-0.455319494j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.483441 @@ -3962,8 +3962,8 @@ interstate_properties: - 1 - 6 : angular_momentum: - - !!python/complex '-0.455351717j' - - !!python/complex '-1.2e-08j' + - !!python/complex '0.455351717j' + - !!python/complex '-3.19e-07j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.483443 @@ -3977,8 +3977,8 @@ interstate_properties: - 1 - 7 : angular_momentum: - - !!python/complex '-7e-09j' - - !!python/complex '-0.811311515j' + - !!python/complex '-2e-08j' + - !!python/complex '0.811311515j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.499479 @@ -4262,8 +4262,8 @@ interstate_properties: - 5 - 1 : angular_momentum: - - !!python/complex '1.2e-08j' - - !!python/complex '-0.455319494j' + - !!python/complex '3.19e-07j' + - !!python/complex '0.455319494j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.483441 @@ -4339,7 +4339,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '7e-09j' + - !!python/complex '-1.5e-07j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.075347 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -4352,8 +4352,8 @@ interstate_properties: - 6 - 1 : angular_momentum: - - !!python/complex '0.455351717j' - - !!python/complex '1.2e-08j' + - !!python/complex '-0.455351717j' + - !!python/complex '3.19e-07j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.483443 @@ -4442,8 +4442,8 @@ interstate_properties: - 7 - 1 : angular_momentum: - - !!python/complex '7e-09j' - - !!python/complex '0.811311515j' + - !!python/complex '2e-08j' + - !!python/complex '-0.811311515j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.499479 @@ -4504,7 +4504,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '-7e-09j' + - !!python/complex '1.5e-07j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.075347 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk diff --git a/tests/Eth90_ras66.yaml b/tests/Eth90_ras66.yaml index da620f3..ba98b4e 100644 --- a/tests/Eth90_ras66.yaml +++ b/tests/Eth90_ras66.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '111000' - amplitude: 0.70103994404534 + amplitude: 0.70103994404193 beta: '110100' hole: '' occupations: @@ -85,7 +85,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.70103994403744 + amplitude: -0.70103994404085 beta: '111000' hole: '' occupations: @@ -201,15 +201,15 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -285,7 +285,7 @@ excited_states: transition_moment: null - configurations: - alpha: '110100' - amplitude: 0.70009153584755 + amplitude: 0.70009153584414 beta: '111000' hole: '' occupations: @@ -369,7 +369,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.70009153583964 + amplitude: 0.70009153584306 beta: '110100' hole: '' occupations: @@ -483,13 +483,13 @@ excited_states: - 0.165972 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -569,7 +569,7 @@ excited_states: - 0.0 - configurations: - alpha: '111000' - amplitude: 0.9104126175896 + amplitude: 0.91041261758965 beta: '111000' hole: '' occupations: @@ -653,7 +653,7 @@ excited_states: - 0 part: '' - alpha: '011100' - amplitude: -0.21972940604518 + amplitude: -0.2197294060452 beta: '111000' hole: '' occupations: @@ -737,7 +737,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.21972940604518 + amplitude: -0.2197294060452 beta: '011100' hole: '' occupations: @@ -833,7 +833,7 @@ excited_states: - 0.7705 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 2.859084264966 + - 2.859084264965 excitation_energy_units: eV mulliken_population: charge: @@ -851,17 +851,17 @@ excited_states: - 0.169011 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -931,7 +931,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.857398701057 + - -77.857398701058 total_energy_units: au transition_moment: - 0.0 @@ -939,7 +939,7 @@ excited_states: - 0.0 - configurations: - alpha: '110100' - amplitude: 0.92155088370316 + amplitude: 0.92155088370321 beta: '110100' hole: '' occupations: @@ -1023,7 +1023,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.19367320278678 + amplitude: 0.19367320278678 beta: '111100' hole: '5' occupations: @@ -1107,7 +1107,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: -0.19367320278678 + amplitude: 0.19367320278678 beta: '110100' hole: '5' occupations: @@ -1203,7 +1203,7 @@ excited_states: - -0.729 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 3.090953614761 + - 3.09095361476 excitation_energy_units: eV mulliken_population: charge: @@ -1223,13 +1223,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 units: au @@ -1304,9 +1304,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '110100' - amplitude: 0.53719177128411 - beta: '110010' + - alpha: '110010' + amplitude: -0.53719177128427 + beta: '110100' hole: '' occupations: alpha: @@ -1318,8 +1318,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1357,7 +1357,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -1387,10 +1386,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '110010' - amplitude: -0.53719177128409 - beta: '110100' + - alpha: '110100' + amplitude: 0.53719177128418 + beta: '110010' hole: '' occupations: alpha: @@ -1402,7 +1402,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -1432,6 +1431,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1441,8 +1441,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1472,9 +1472,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110100' - amplitude: 0.34298762270032 - beta: '110001' + - alpha: '110001' + amplitude: -0.34298762270006 + beta: '110100' hole: '' occupations: alpha: @@ -1486,9 +1486,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -1525,9 +1525,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -1556,9 +1556,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110001' - amplitude: -0.34298762270024 - beta: '110100' + - alpha: '110100' + amplitude: 0.34298762270003 + beta: '110001' hole: '' occupations: alpha: @@ -1570,9 +1570,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -1609,9 +1609,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -1641,7 +1641,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.22437246210401 + amplitude: -0.22437246210406 beta: '101100' hole: '' occupations: @@ -1725,7 +1725,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: 0.22437246210399 + amplitude: 0.22437246210403 beta: '111000' hole: '' occupations: @@ -1809,7 +1809,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.10208407018561 + amplitude: -0.10208407018563 beta: '111100' hole: '4' occupations: @@ -1893,7 +1893,7 @@ excited_states: - 0 part: '' - alpha: '111100' - amplitude: 0.1020840701856 + amplitude: 0.10208407018561 beta: '111000' hole: '4' occupations: @@ -2015,9 +2015,9 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -2097,7 +2097,7 @@ excited_states: - 0.0 - configurations: - alpha: '110010' - amplitude: 0.57507956927747 + amplitude: 0.57507956927745 beta: '111000' hole: '' occupations: @@ -2181,7 +2181,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.57504017332249 + amplitude: -0.57504017332222 beta: '110010' hole: '' occupations: @@ -2265,7 +2265,7 @@ excited_states: - 0 part: '' - alpha: '110001' - amplitude: -0.29288377848349 + amplitude: -0.29288377848394 beta: '111000' hole: '' occupations: @@ -2349,7 +2349,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.29284545480549 + amplitude: 0.2928454548058 beta: '110001' hole: '' occupations: @@ -2433,7 +2433,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.19923408383523 + amplitude: 0.19923408383513 beta: '101100' hole: '' occupations: @@ -2517,7 +2517,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: -0.19922199631685 + amplitude: -0.19922199631675 beta: '110100' hole: '' occupations: @@ -2613,7 +2613,7 @@ excited_states: - -1.0267 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 7.884243491087 + - 7.884243491086 excitation_energy_units: eV mulliken_population: charge: @@ -2722,9 +2722,9 @@ excited_states: - 0.1533 - 0.0 - configurations: - - alpha: '110100' - amplitude: 0.48591834559573 - beta: '110010' + - alpha: '110010' + amplitude: 0.48591834559605 + beta: '110100' hole: '' occupations: alpha: @@ -2736,8 +2736,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2775,7 +2775,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -2805,10 +2804,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '110010' - amplitude: 0.48591834559566 - beta: '110100' + - alpha: '110100' + amplitude: 0.48591834559597 + beta: '110010' hole: '' occupations: alpha: @@ -2820,7 +2820,6 @@ excited_states: - 1 - 1 - 0 - - 0 - 1 - 0 - 0 @@ -2850,6 +2849,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -2859,8 +2859,8 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2890,9 +2890,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110001' - amplitude: 0.46001828416735 - beta: '110100' + - alpha: '110100' + amplitude: 0.46001828416701 + beta: '110001' hole: '' occupations: alpha: @@ -2904,9 +2904,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -2943,9 +2943,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -2974,9 +2974,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110100' - amplitude: 0.46001828416721 - beta: '110001' + - alpha: '110001' + amplitude: 0.46001828416691 + beta: '110100' hole: '' occupations: alpha: @@ -2988,9 +2988,9 @@ excited_states: - 1 - 1 - 0 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -3027,9 +3027,9 @@ excited_states: - 1 - 1 - 0 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -3058,9 +3058,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '111000' + - alpha: '101100' amplitude: 0.12717799802672 - beta: '101100' + beta: '111000' hole: '' occupations: alpha: @@ -3070,6 +3070,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -3101,7 +3102,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -3109,7 +3109,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -3141,10 +3140,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '101100' - amplitude: 0.1271779980266 - beta: '111000' + - alpha: '111000' + amplitude: 0.12717799802641 + beta: '101100' hole: '' occupations: alpha: @@ -3154,7 +3154,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -3186,6 +3185,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -3193,6 +3193,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -3224,7 +3225,6 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3239,7 +3239,7 @@ excited_states: - 1.1594 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 8.177884966973 + - 8.177884966971 excitation_energy_units: eV mulliken_population: charge: @@ -3259,7 +3259,7 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3337,7 +3337,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.661936367728 + - -77.661936367729 total_energy_units: au transition_moment: - 0.0 @@ -3394,7 +3394,7 @@ interstate_properties: - 5 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '0.352875151j' + - !!python/complex '-0.352875151j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.475817 @@ -3455,7 +3455,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '-0.471429933j' + - !!python/complex '0.471429933j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.628524 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3470,7 +3470,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '0.571844169j' + - !!python/complex '-0.571844169j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.71702 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3514,7 +3514,7 @@ interstate_properties: - 7 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-0.34456723j' + - !!python/complex '0.34456723j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.476381 @@ -3545,7 +3545,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '0.471429933j' + - !!python/complex '-0.471429933j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.628524 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3589,7 +3589,7 @@ interstate_properties: - 6 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '1.2015e-05j' + - !!python/complex '-1.2015e-05j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.620563 @@ -3635,7 +3635,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '-0.571844169j' + - !!python/complex '0.571844169j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.71702 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3679,7 +3679,7 @@ interstate_properties: - 6 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '4.594e-06j' + - !!python/complex '-4.594e-06j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.219888 @@ -3709,7 +3709,7 @@ interstate_properties: - 1 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-0.352875151j' + - !!python/complex '0.352875151j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.475817 @@ -3770,7 +3770,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '0.192816478j' + - !!python/complex '-0.192816478j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.187555 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3829,7 +3829,7 @@ interstate_properties: - 3 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-1.2015e-05j' + - !!python/complex '1.2015e-05j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.620563 @@ -3844,7 +3844,7 @@ interstate_properties: - 4 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '-4.594e-06j' + - !!python/complex '4.594e-06j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.219888 @@ -3860,7 +3860,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '-0.192816478j' + - !!python/complex '0.192816478j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.187555 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3875,7 +3875,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '1.1365e-05j' + - !!python/complex '-1.1365e-05j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.176498 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3904,7 +3904,7 @@ interstate_properties: - 2 : angular_momentum: - !!python/complex '0.0' - - !!python/complex '0.34456723j' + - !!python/complex '-0.34456723j' - !!python/complex '0.0' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.476381 @@ -3965,7 +3965,7 @@ interstate_properties: : angular_momentum: - !!python/complex '0.0' - !!python/complex '0.0' - - !!python/complex '-1.1365e-05j' + - !!python/complex '1.1365e-05j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.176498 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk diff --git a/tests/EthDist_ras22.yaml b/tests/EthDist_ras22.yaml index da76335..bd115c0 100644 --- a/tests/EthDist_ras22.yaml +++ b/tests/EthDist_ras22.yaml @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.24283608475253 + amplitude: -0.24283608475252 beta: '01' hole: '' occupations: @@ -216,9 +216,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '10' - amplitude: 0.11244693244643 - beta: '01' + - alpha: '01' + amplitude: 0.11244693244642 + beta: '10' hole: '' occupations: alpha: @@ -229,8 +229,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -280,7 +280,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -323,10 +322,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '01' + - alpha: '10' amplitude: 0.11244693244642 - beta: '10' + beta: '01' hole: '' occupations: alpha: @@ -337,7 +337,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -380,6 +379,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -388,8 +388,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -465,15 +465,15 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -505,7 +505,7 @@ excited_states: transition_moment: null - configurations: - alpha: '01' - amplitude: 0.68774432967028 + amplitude: -0.68774432967028 beta: '10' hole: '' occupations: @@ -613,7 +613,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.68774432967028 + amplitude: 0.68774432967028 beta: '01' hole: '' occupations: @@ -751,17 +751,17 @@ excited_states: - 0.09773 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -1015,7 +1015,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: 0.13991657922898 + amplitude: 0.13991657922899 beta: '11' hole: '6' occupations: @@ -1123,7 +1123,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.13991657922898 + amplitude: -0.13991657922899 beta: '10' hole: '6' occupations: @@ -1261,17 +1261,17 @@ excited_states: - 0.26899 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -1309,7 +1309,7 @@ excited_states: - 0.0 - configurations: - alpha: '10' - amplitude: 0.47596348913597 + amplitude: 0.47596348913596 beta: '11' hole: '7' occupations: @@ -1417,7 +1417,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.47596348913597 + amplitude: 0.47596348913595 beta: '10' hole: '7' occupations: @@ -1525,7 +1525,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.45795085814012 + amplitude: -0.45795085814013 beta: '10' hole: '' occupations: @@ -1633,7 +1633,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.45795085814012 + amplitude: -0.45795085814013 beta: '01' hole: '' occupations: @@ -1741,7 +1741,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.16221583786119 + amplitude: 0.16221583786118 beta: '01' hole: '' occupations: @@ -1957,7 +1957,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.14149320479775 + amplitude: -0.14149320479776 beta: '11' hole: '6' occupations: @@ -2065,7 +2065,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.14149320479775 + amplitude: -0.14149320479776 beta: '10' hole: '6' occupations: @@ -2205,13 +2205,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 units: au @@ -2251,7 +2251,7 @@ excited_states: - 0.128 - configurations: - alpha: '10' - amplitude: 0.47952023327836 + amplitude: 0.47952023327837 beta: '11' hole: '7' occupations: @@ -2359,7 +2359,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.47952023327836 + amplitude: 0.47952023327837 beta: '10' hole: '7' occupations: @@ -2683,7 +2683,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.21365570908233 + amplitude: -0.21365570908232 beta: '01' hole: '' occupations: @@ -2791,7 +2791,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.18657909599629 + amplitude: -0.18657909599627 beta: '10' hole: '' occupations: @@ -2899,7 +2899,7 @@ excited_states: - 0 part: '' - alpha: '00' - amplitude: -0.16321199334685 + amplitude: -0.1632119933469 beta: '10' hole: '' occupations: @@ -3007,7 +3007,7 @@ excited_states: - 0 part: '10' - alpha: '10' - amplitude: -0.16321199334685 + amplitude: -0.1632119933469 beta: '00' hole: '' occupations: @@ -3363,11 +3363,11 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3408,9 +3408,9 @@ excited_states: - -0.0418 - 0.18 - configurations: - - alpha: '11' - amplitude: 0.62033181401322 - beta: '10' + - alpha: '10' + amplitude: 0.62033181401319 + beta: '11' hole: '6' occupations: alpha: @@ -3419,7 +3419,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -3464,12 +3463,14 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -3514,11 +3515,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '10' - amplitude: -0.62033181401321 - beta: '11' + - alpha: '11' + amplitude: -0.62033181401319 + beta: '10' hole: '6' occupations: alpha: @@ -3527,6 +3527,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -3571,14 +3572,12 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -3623,9 +3622,10 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - alpha: '00' - amplitude: 0.2145030458 + amplitude: -0.21450304580008 beta: '10' hole: '' occupations: @@ -3733,7 +3733,7 @@ excited_states: - 0 part: '10' - alpha: '10' - amplitude: -0.2145030458 + amplitude: 0.21450304580008 beta: '00' hole: '' occupations: @@ -3841,7 +3841,7 @@ excited_states: - 0 part: '10' - alpha: '01' - amplitude: 0.13285592977105 + amplitude: -0.13285592977104 beta: '11' hole: '6' occupations: @@ -3949,7 +3949,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.13285592977105 + amplitude: 0.13285592977104 beta: '01' hole: '6' occupations: @@ -4057,7 +4057,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.12386556031926 + amplitude: -0.12386556031926 beta: '11' hole: '7' occupations: @@ -4165,7 +4165,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.12386556031926 + amplitude: 0.12386556031926 beta: '01' hole: '7' occupations: @@ -4273,7 +4273,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.1138713687601 + amplitude: 0.11387136876011 beta: '11' hole: '7' occupations: @@ -4381,7 +4381,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.1138713687601 + amplitude: -0.11387136876011 beta: '10' hole: '7' occupations: @@ -4501,7 +4501,7 @@ excited_states: - -0.9435 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 6.251504949745 + - 6.251504949744 excitation_energy_units: eV mulliken_population: charge: @@ -4519,17 +4519,17 @@ excited_states: - 0.12629 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -4567,7 +4567,7 @@ excited_states: - 0.0 - configurations: - alpha: '10' - amplitude: 0.57692176754158 + amplitude: 0.5769217675416 beta: '11' hole: '6' occupations: @@ -4675,7 +4675,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: 0.57692176754158 + amplitude: 0.57692176754159 beta: '10' hole: '6' occupations: @@ -4783,7 +4783,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: 0.27754798988401 + amplitude: 0.277547989884 beta: '01' hole: '' occupations: @@ -4891,7 +4891,7 @@ excited_states: - 0 part: '' - alpha: '01' - amplitude: -0.20258438524783 + amplitude: -0.20258438524781 beta: '11' hole: '7' occupations: @@ -4999,7 +4999,7 @@ excited_states: - 0 part: '' - alpha: '11' - amplitude: -0.20258438524782 + amplitude: -0.20258438524781 beta: '01' hole: '7' occupations: @@ -5322,9 +5322,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '10' - amplitude: 0.13080942142207 - beta: '11' + - alpha: '11' + amplitude: 0.13080942142205 + beta: '10' hole: '5' occupations: alpha: @@ -5332,6 +5332,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -5377,13 +5378,11 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -5429,10 +5428,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '11' - amplitude: 0.13080942142206 - beta: '10' + - alpha: '10' + amplitude: 0.13080942142204 + beta: '11' hole: '5' occupations: alpha: @@ -5440,7 +5440,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -5486,11 +5485,13 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -5536,10 +5537,9 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - alpha: '01' - amplitude: -0.11939476776825 + amplitude: -0.11939476776824 beta: '10' hole: '' occupations: @@ -5647,7 +5647,7 @@ excited_states: - 0 part: '' - alpha: '10' - amplitude: -0.11939476776825 + amplitude: -0.11939476776824 beta: '01' hole: '' occupations: @@ -5755,7 +5755,7 @@ excited_states: - 0 part: '' - alpha: '00' - amplitude: 0.10169194606555 + amplitude: 0.10169194606556 beta: '10' hole: '' occupations: @@ -5863,7 +5863,7 @@ excited_states: - 0 part: '12' - alpha: '10' - amplitude: 0.10169194606555 + amplitude: 0.10169194606556 beta: '00' hole: '' occupations: @@ -6001,13 +6001,13 @@ excited_states: - 0.130595 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6041,7 +6041,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.094373 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.5565141818 + - -77.556514181801 total_energy_units: au transition_moment: - 0.5853 @@ -6157,9 +6157,9 @@ interstate_properties: - 2 - 3 : angular_momentum: - - !!python/complex '0.214046605j' - - !!python/complex '-0.315462635j' - - !!python/complex '-0.377199187j' + - !!python/complex '-0.214046605j' + - !!python/complex '0.315462635j' + - !!python/complex '0.377199187j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.489952 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6247,9 +6247,9 @@ interstate_properties: - 3 - 2 : angular_momentum: - - !!python/complex '-0.214046605j' - - !!python/complex '0.315462635j' - - !!python/complex '0.377199187j' + - !!python/complex '0.214046605j' + - !!python/complex '-0.315462635j' + - !!python/complex '-0.377199187j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.489952 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6292,9 +6292,9 @@ interstate_properties: - 3 - 6 : angular_momentum: - - !!python/complex '0.235886443j' - - !!python/complex '0.116845088j' - - !!python/complex '0.634295818j' + - !!python/complex '-0.235886443j' + - !!python/complex '-0.116845088j' + - !!python/complex '-0.634295818j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.458525 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6532,9 +6532,9 @@ interstate_properties: - 6 - 3 : angular_momentum: - - !!python/complex '-0.235886443j' - - !!python/complex '-0.116845088j' - - !!python/complex '-0.634295818j' + - !!python/complex '0.235886443j' + - !!python/complex '0.116845088j' + - !!python/complex '0.634295818j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.458525 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk diff --git a/tests/EthDist_ras44.yaml b/tests/EthDist_ras44.yaml index 0fc4951..2227df0 100644 --- a/tests/EthDist_ras44.yaml +++ b/tests/EthDist_ras44.yaml @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.22345173771419 + amplitude: -0.22345173771417 beta: '1010' hole: '' occupations: @@ -217,7 +217,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.11310942435921 + amplitude: 0.1131094243592 beta: '1100' hole: '' occupations: @@ -325,7 +325,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.11310942435921 + amplitude: 0.1131094243592 beta: '1010' hole: '' occupations: @@ -465,7 +465,7 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -473,7 +473,7 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -524,9 +524,9 @@ excited_states: total_energy_units: au transition_moment: null - configurations: - - alpha: '1100' - amplitude: 0.68115132367625 - beta: '1010' + - alpha: '1010' + amplitude: -0.68115132367624 + beta: '1100' hole: '' occupations: alpha: @@ -537,8 +537,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -588,7 +588,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -631,10 +630,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '1010' - amplitude: -0.68115132367623 - beta: '1100' + - alpha: '1100' + amplitude: 0.68115132367624 + beta: '1010' hole: '' occupations: alpha: @@ -645,7 +645,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -688,6 +687,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -696,8 +696,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -773,13 +773,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 units: au @@ -838,9 +838,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '1100' - amplitude: 0.6711332404907 - beta: '0110' + - alpha: '0110' + amplitude: -0.67113324049061 + beta: '1100' hole: '' occupations: alpha: @@ -850,6 +850,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -893,7 +894,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -901,7 +901,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -945,10 +944,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '0110' - amplitude: -0.67113324049053 - beta: '1100' + - alpha: '1100' + amplitude: 0.67113324049061 + beta: '0110' hole: '' occupations: alpha: @@ -958,7 +958,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1002,6 +1001,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1009,6 +1009,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1052,10 +1053,9 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - alpha: '1100' - amplitude: -0.12413604787739 + amplitude: -0.12413604787738 beta: '1110' hole: '6' occupations: @@ -1163,7 +1163,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: 0.12413604787737 + amplitude: 0.12413604787738 beta: '1100' hole: '6' occupations: @@ -1303,13 +1303,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 units: au @@ -1373,7 +1373,7 @@ excited_states: - 0.0 - configurations: - alpha: '0110' - amplitude: 0.53216594730788 + amplitude: 0.53216594730776 beta: '1100' hole: '' occupations: @@ -1481,7 +1481,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.5321659473077 + amplitude: 0.53216594730776 beta: '0110' hole: '' occupations: @@ -1589,7 +1589,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.39498860839619 + amplitude: -0.39498860839622 beta: '1100' hole: '' occupations: @@ -1697,7 +1697,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.39498860839618 + amplitude: -0.39498860839622 beta: '1010' hole: '' occupations: @@ -1805,7 +1805,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.13526926313558 + amplitude: 0.13526926313559 beta: '1010' hole: '' occupations: @@ -1912,9 +1912,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1110' - amplitude: -0.10897420330507 - beta: '1100' + - alpha: '1100' + amplitude: -0.10897420330506 + beta: '1110' hole: '6' occupations: alpha: @@ -1923,7 +1923,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -1968,12 +1967,14 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -2018,11 +2019,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '1100' - amplitude: -0.10897420330503 - beta: '1110' + - alpha: '1110' + amplitude: -0.10897420330506 + beta: '1100' hole: '6' occupations: alpha: @@ -2031,6 +2031,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -2075,14 +2076,12 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -2127,6 +2126,7 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -2159,17 +2159,17 @@ excited_states: - 0.219505 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -2231,7 +2231,7 @@ excited_states: - 0.0821 - configurations: - alpha: '1010' - amplitude: 0.44162427178534 + amplitude: 0.44162427178531 beta: '1100' hole: '' occupations: @@ -2339,7 +2339,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.44162427178533 + amplitude: 0.4416242717853 beta: '1010' hole: '' occupations: @@ -2447,7 +2447,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 0.40012797263242 + amplitude: 0.40012797263243 beta: '1100' hole: '' occupations: @@ -2555,7 +2555,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.40012797263237 + amplitude: 0.40012797263242 beta: '0110' hole: '' occupations: @@ -2663,7 +2663,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.22169170037593 + amplitude: -0.22169170037591 beta: '1100' hole: '' occupations: @@ -2771,7 +2771,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.1986917603886 + amplitude: -0.19869176038857 beta: '1010' hole: '' occupations: @@ -2879,7 +2879,7 @@ excited_states: - 0 part: '' - alpha: '1001' - amplitude: -0.15297047576706 + amplitude: -0.15297047576708 beta: '1100' hole: '' occupations: @@ -2987,7 +2987,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.15297047576706 + amplitude: -0.15297047576708 beta: '1001' hole: '' occupations: @@ -3095,7 +3095,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: -0.14716268471162 + amplitude: -0.14716268471163 beta: '1010' hole: '' occupations: @@ -3323,7 +3323,7 @@ excited_states: - -0.4436 dipole_moment_units: ua excitation_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - 5.123413624258 + - 5.123413624257 excitation_energy_units: eV mulliken_population: charge: @@ -3341,17 +3341,17 @@ excited_states: - 0.126157 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -3412,9 +3412,9 @@ excited_states: - 0.093 - 0.1074 - configurations: - - alpha: '1110' - amplitude: 0.57826000306773 - beta: '1100' + - alpha: '1100' + amplitude: 0.57826000306763 + beta: '1110' hole: '6' occupations: alpha: @@ -3423,7 +3423,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -3468,12 +3467,14 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -3518,11 +3519,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '1100' - amplitude: -0.5782600030677 - beta: '1110' + - alpha: '1110' + amplitude: -0.57826000306762 + beta: '1100' hole: '6' occupations: alpha: @@ -3531,6 +3531,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -3575,14 +3576,12 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -3627,9 +3626,10 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - alpha: '1001' - amplitude: 0.2716326994647 + amplitude: -0.27163269946484 beta: '1100' hole: '' occupations: @@ -3737,7 +3737,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.2716326994647 + amplitude: 0.27163269946484 beta: '1001' hole: '' occupations: @@ -3845,7 +3845,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: 0.12130783126458 + amplitude: -0.12130783126456 beta: '1110' hole: '6' occupations: @@ -3953,7 +3953,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.12130783126458 + amplitude: 0.12130783126456 beta: '1010' hole: '6' occupations: @@ -4060,9 +4060,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '0101' - amplitude: -0.11476032206276 - beta: '1100' + - alpha: '1100' + amplitude: -0.11476032206284 + beta: '0101' hole: '' occupations: alpha: @@ -4072,9 +4072,7 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - - 0 - 1 - 0 - 0 @@ -4116,6 +4114,8 @@ excited_states: - 0 - 0 - 0 + - 0 + - 0 beta: - 1 - 1 @@ -4123,10 +4123,10 @@ excited_states: - 1 - 1 - 1 - - 1 - - 1 - 0 + - 1 - 0 + - 1 - 0 - 0 - 0 @@ -4168,9 +4168,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '1100' - amplitude: 0.11476032206276 - beta: '0101' + - alpha: '0101' + amplitude: 0.11476032206283 + beta: '1100' hole: '' occupations: alpha: @@ -4180,10 +4180,10 @@ excited_states: - 1 - 1 - 1 - - 1 - - 1 - 0 + - 1 - 0 + - 1 - 0 - 0 - 0 @@ -4231,9 +4231,7 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - - 0 - 1 - 0 - 0 @@ -4275,6 +4273,8 @@ excited_states: - 0 - 0 - 0 + - 0 + - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -4307,7 +4307,7 @@ excited_states: - 0.129775 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -4315,9 +4315,9 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -4381,7 +4381,7 @@ excited_states: - 0.0 - configurations: - alpha: '1001' - amplitude: 0.42637183745965 + amplitude: -0.42637183746052 beta: '1100' hole: '' occupations: @@ -4489,7 +4489,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: -0.4263718374596 + amplitude: 0.42637183746051 beta: '1001' hole: '' occupations: @@ -4597,7 +4597,7 @@ excited_states: - 0 part: '' - alpha: '0101' - amplitude: -0.31619820407367 + amplitude: 0.31619820407326 beta: '1100' hole: '' occupations: @@ -4705,7 +4705,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.31619820407362 + amplitude: -0.31619820407326 beta: '0101' hole: '' occupations: @@ -4813,7 +4813,7 @@ excited_states: - 0 part: '' - alpha: '1110' - amplitude: -0.27093259791293 + amplitude: 0.27093259791343 beta: '1100' hole: '6' occupations: @@ -4921,7 +4921,7 @@ excited_states: - 0 part: '' - alpha: '1100' - amplitude: 0.27093259791262 + amplitude: -0.27093259791335 beta: '1110' hole: '6' occupations: @@ -5029,7 +5029,7 @@ excited_states: - 0 part: '' - alpha: '0110' - amplitude: 0.24733187982588 + amplitude: -0.24733187982441 beta: '1010' hole: '' occupations: @@ -5137,7 +5137,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.24733187982571 + amplitude: 0.24733187982436 beta: '0110' hole: '' occupations: @@ -5245,7 +5245,7 @@ excited_states: - 0 part: '' - alpha: '0011' - amplitude: 0.11390554242099 + amplitude: -0.1139055424208 beta: '1010' hole: '' occupations: @@ -5353,7 +5353,7 @@ excited_states: - 0 part: '' - alpha: '1010' - amplitude: -0.11390554242096 + amplitude: 0.11390554242079 beta: '0011' hole: '' occupations: @@ -5495,13 +5495,13 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -5559,7 +5559,7 @@ excited_states: oscillator_strength: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 total_energy: !!python/object/new:pyqchem.parsers.common.float_asterisk - - -77.579699715661 + - -77.57969971566 total_energy_units: au transition_moment: - 0.0 @@ -5720,9 +5720,9 @@ interstate_properties: - 2 - 6 : angular_momentum: - - !!python/complex '-0.364894537j' - - !!python/complex '-0.164222563j' - - !!python/complex '0.196758677j' + - !!python/complex '0.364894537j' + - !!python/complex '0.164222563j' + - !!python/complex '-0.196758677j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.454088 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -5735,9 +5735,9 @@ interstate_properties: - 2 - 7 : angular_momentum: - - !!python/complex '0.43351986j' - - !!python/complex '0.256262813j' - - !!python/complex '-0.291203123j' + - !!python/complex '-0.43351986j' + - !!python/complex '-0.256262813j' + - !!python/complex '0.291203123j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.406696 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -5810,9 +5810,9 @@ interstate_properties: - 3 - 6 : angular_momentum: - - !!python/complex '-0.271437956j' - - !!python/complex '-0.273635908j' - - !!python/complex '-0.471314117j' + - !!python/complex '0.271437956j' + - !!python/complex '0.273635908j' + - !!python/complex '0.471314117j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.430766 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -5825,9 +5825,9 @@ interstate_properties: - 3 - 7 : angular_momentum: - - !!python/complex '0.197916509j' - - !!python/complex '-0.132451983j' - - !!python/complex '0.332146765j' + - !!python/complex '-0.197916509j' + - !!python/complex '0.132451983j' + - !!python/complex '-0.332146765j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.337292 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6035,9 +6035,9 @@ interstate_properties: - 6 - 2 : angular_momentum: - - !!python/complex '0.364894537j' - - !!python/complex '0.164222563j' - - !!python/complex '-0.196758677j' + - !!python/complex '-0.364894537j' + - !!python/complex '-0.164222563j' + - !!python/complex '0.196758677j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.454088 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6050,9 +6050,9 @@ interstate_properties: - 6 - 3 : angular_momentum: - - !!python/complex '0.271437956j' - - !!python/complex '0.273635908j' - - !!python/complex '0.471314117j' + - !!python/complex '-0.271437956j' + - !!python/complex '-0.273635908j' + - !!python/complex '-0.471314117j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.430766 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6125,9 +6125,9 @@ interstate_properties: - 7 - 2 : angular_momentum: - - !!python/complex '-0.43351986j' - - !!python/complex '-0.256262813j' - - !!python/complex '0.291203123j' + - !!python/complex '0.43351986j' + - !!python/complex '0.256262813j' + - !!python/complex '-0.291203123j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.406696 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -6140,9 +6140,9 @@ interstate_properties: - 7 - 3 : angular_momentum: - - !!python/complex '-0.197916509j' - - !!python/complex '0.132451983j' - - !!python/complex '-0.332146765j' + - !!python/complex '0.197916509j' + - !!python/complex '-0.132451983j' + - !!python/complex '0.332146765j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.337292 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk diff --git a/tests/EthDist_ras66.yaml b/tests/EthDist_ras66.yaml index 59dff54..89c34cf 100644 --- a/tests/EthDist_ras66.yaml +++ b/tests/EthDist_ras66.yaml @@ -1,7 +1,7 @@ excited_states: - configurations: - alpha: '111000' - amplitude: 0.92022769787962 + amplitude: 0.92022769787963 beta: '111000' hole: '' occupations: @@ -109,7 +109,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.19953428295126 + amplitude: -0.19953428295124 beta: '110100' hole: '' occupations: @@ -463,17 +463,17 @@ excited_states: - 0.147337 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -551,7 +551,7 @@ excited_states: transition_moment: null - configurations: - alpha: '110100' - amplitude: 0.67063135147657 + amplitude: 0.67063135147656 beta: '111000' hole: '' occupations: @@ -797,13 +797,13 @@ excited_states: - 0.14491 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -888,9 +888,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '101100' - amplitude: 0.66610894559991 - beta: '111000' + - alpha: '111000' + amplitude: 0.66610894559994 + beta: '101100' hole: '' occupations: alpha: @@ -900,7 +900,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -944,6 +943,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -951,6 +951,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -994,11 +995,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '111000' - amplitude: -0.6661089455999 - beta: '101100' + - alpha: '101100' + amplitude: -0.66610894559986 + beta: '111000' hole: '' occupations: alpha: @@ -1008,6 +1008,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1051,7 +1052,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -1059,7 +1059,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1103,6 +1102,7 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' contributions_wfn: active: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -1135,17 +1135,17 @@ excited_states: - 0.255203 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -1228,9 +1228,9 @@ excited_states: - 0.0 - 0.0 - configurations: - - alpha: '111000' - amplitude: 0.51716216253239 - beta: '101100' + - alpha: '101100' + amplitude: 0.51716216253238 + beta: '111000' hole: '' occupations: alpha: @@ -1240,6 +1240,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1283,7 +1284,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -1291,7 +1291,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1335,10 +1334,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '101100' - amplitude: 0.51716216253238 - beta: '111000' + - alpha: '111000' + amplitude: 0.5171621625323 + beta: '101100' hole: '' occupations: alpha: @@ -1348,7 +1348,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -1392,6 +1391,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1399,6 +1399,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -1442,11 +1443,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '111000' - amplitude: -0.39996913506267 - beta: '110100' + - alpha: '110100' + amplitude: -0.39996913506271 + beta: '111000' hole: '' occupations: alpha: @@ -1457,8 +1457,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1508,7 +1508,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1551,10 +1550,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '110100' - amplitude: -0.39996913506265 - beta: '111000' + - alpha: '111000' + amplitude: -0.39996913506271 + beta: '110100' hole: '' occupations: alpha: @@ -1565,7 +1565,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -1608,6 +1607,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -1616,8 +1616,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -1769,7 +1769,7 @@ excited_states: - 0 part: '' - alpha: '011100' - amplitude: -0.11269864759469 + amplitude: -0.1126986475947 beta: '111000' hole: '' occupations: @@ -1877,7 +1877,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.11269864759468 + amplitude: -0.11269864759469 beta: '011100' hole: '' occupations: @@ -2017,7 +2017,7 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -2110,9 +2110,9 @@ excited_states: - 0.0073 - 0.0388 - configurations: - - alpha: '111000' - amplitude: 0.41833874031219 - beta: '110100' + - alpha: '110100' + amplitude: 0.41833874031215 + beta: '111000' hole: '' occupations: alpha: @@ -2123,8 +2123,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2174,7 +2174,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -2217,10 +2216,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '110100' - amplitude: 0.41833874031217 - beta: '111000' + - alpha: '111000' + amplitude: 0.41833874031214 + beta: '110100' hole: '' occupations: alpha: @@ -2231,7 +2231,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -2274,6 +2273,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -2282,8 +2282,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -2326,9 +2326,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '111000' - amplitude: 0.40499940695092 - beta: '101100' + - alpha: '101100' + amplitude: 0.40499940695097 + beta: '111000' hole: '' occupations: alpha: @@ -2338,6 +2338,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -2381,7 +2382,6 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 @@ -2389,7 +2389,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -2433,10 +2432,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '101100' - amplitude: 0.40499940695091 - beta: '111000' + - alpha: '111000' + amplitude: 0.40499940695095 + beta: '101100' hole: '' occupations: alpha: @@ -2446,7 +2446,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 0 @@ -2490,6 +2489,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -2497,6 +2497,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 0 @@ -2540,10 +2541,9 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - alpha: '111000' - amplitude: -0.21982430297599 + amplitude: -0.21982430297597 beta: '111000' hole: '' occupations: @@ -2867,7 +2867,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: -0.14423975979803 + amplitude: -0.14423975979799 beta: '110100' hole: '' occupations: @@ -2974,9 +2974,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '101100' + - alpha: '110100' amplitude: -0.13473141260442 - beta: '110100' + beta: '101100' hole: '' occupations: alpha: @@ -2986,8 +2986,8 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 + - 0 - 1 - 0 - 0 @@ -3037,9 +3037,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 1 + - 1 - 0 - 0 - 0 @@ -3082,9 +3082,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110100' - amplitude: -0.13473141260442 - beta: '101100' + - alpha: '101100' + amplitude: -0.13473141260441 + beta: '110100' hole: '' occupations: alpha: @@ -3094,9 +3094,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 1 + - 1 - 0 - 0 - 0 @@ -3145,8 +3145,8 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 + - 0 - 1 - 0 - 0 @@ -3191,7 +3191,7 @@ excited_states: - 0 part: '' - alpha: '110010' - amplitude: -0.11993477610009 + amplitude: -0.1199347761001 beta: '111000' hole: '' occupations: @@ -3299,7 +3299,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: -0.11993477610007 + amplitude: -0.11993477610009 beta: '110010' hole: '' occupations: @@ -3439,7 +3439,7 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -3532,9 +3532,9 @@ excited_states: - 0.0792 - 0.094 - configurations: - - alpha: '011100' - amplitude: 0.62044502034336 - beta: '111000' + - alpha: '111000' + amplitude: 0.62044502034333 + beta: '011100' hole: '' occupations: alpha: @@ -3543,7 +3543,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -3588,12 +3587,14 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -3638,11 +3639,10 @@ excited_states: - 0 - 0 - 0 - - 0 part: '' - - alpha: '111000' - amplitude: -0.62044502034334 - beta: '011100' + - alpha: '011100' + amplitude: -0.62044502034332 + beta: '111000' hole: '' occupations: alpha: @@ -3651,6 +3651,7 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - 1 @@ -3695,14 +3696,12 @@ excited_states: - 0 - 0 - 0 - - 0 beta: - 1 - 1 - 1 - 1 - 1 - - 0 - 1 - 1 - 1 @@ -3747,10 +3746,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '110010' - amplitude: 0.14622446855273 - beta: '111000' + - alpha: '111000' + amplitude: 0.14622446855279 + beta: '110010' hole: '' occupations: alpha: @@ -3761,9 +3761,9 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -3812,9 +3812,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -3856,9 +3856,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '111000' - amplitude: -0.14622446855272 - beta: '110010' + - alpha: '110010' + amplitude: -0.14622446855278 + beta: '111000' hole: '' occupations: alpha: @@ -3869,9 +3869,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 0 + - 1 - 0 - 0 - 0 @@ -3920,9 +3920,9 @@ excited_states: - 1 - 1 - 1 + - 1 - 0 - 0 - - 1 - 0 - 0 - 0 @@ -3995,17 +3995,17 @@ excited_states: - 0.161555 spin: - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 2.0 @@ -4091,7 +4091,7 @@ excited_states: - 0.0 - configurations: - alpha: '011100' - amplitude: 0.5503211220518 + amplitude: 0.55032112205184 beta: '111000' hole: '' occupations: @@ -4199,7 +4199,7 @@ excited_states: - 0 part: '' - alpha: '111000' - amplitude: 0.55032112205179 + amplitude: 0.5503211220518 beta: '011100' hole: '' occupations: @@ -4307,7 +4307,7 @@ excited_states: - 0 part: '' - alpha: '110100' - amplitude: 0.24303182823619 + amplitude: 0.2430318282362 beta: '110100' hole: '' occupations: @@ -4414,9 +4414,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '101100' - amplitude: -0.18469209522707 - beta: '110100' + - alpha: '110100' + amplitude: -0.18469209522699 + beta: '101100' hole: '' occupations: alpha: @@ -4426,8 +4426,8 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 + - 0 - 1 - 0 - 0 @@ -4477,9 +4477,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 1 + - 1 - 0 - 0 - 0 @@ -4522,9 +4522,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110100' - amplitude: -0.18469209522698 - beta: '101100' + - alpha: '101100' + amplitude: -0.18469209522693 + beta: '110100' hole: '' occupations: alpha: @@ -4534,9 +4534,9 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 - 1 + - 1 - 0 - 0 - 0 @@ -4585,8 +4585,8 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 + - 0 - 1 - 0 - 0 @@ -4630,9 +4630,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '111000' - amplitude: -0.17593016757224 - beta: '110100' + - alpha: '110100' + amplitude: -0.17593016757223 + beta: '111000' hole: '' occupations: alpha: @@ -4643,8 +4643,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -4694,7 +4694,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -4737,10 +4736,11 @@ excited_states: - 0 - 0 - 0 + - 0 part: '' - - alpha: '110100' - amplitude: -0.17593016757222 - beta: '111000' + - alpha: '111000' + amplitude: -0.17593016757223 + beta: '110100' hole: '' occupations: alpha: @@ -4751,7 +4751,6 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -4794,6 +4793,7 @@ excited_states: - 0 - 0 - 0 + - 0 beta: - 1 - 1 @@ -4802,8 +4802,8 @@ excited_states: - 1 - 1 - 1 - - 1 - 0 + - 1 - 0 - 0 - 0 @@ -4846,9 +4846,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '110100' - amplitude: -0.12656424462537 - beta: '011100' + - alpha: '011100' + amplitude: -0.12656424462539 + beta: '110100' hole: '' occupations: alpha: @@ -4857,9 +4857,9 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -4908,9 +4908,9 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -4954,9 +4954,9 @@ excited_states: - 0 - 0 part: '' - - alpha: '011100' - amplitude: -0.12656424462535 - beta: '110100' + - alpha: '110100' + amplitude: -0.12656424462538 + beta: '011100' hole: '' occupations: alpha: @@ -4965,9 +4965,9 @@ excited_states: - 1 - 1 - 1 - - 0 - 1 - 1 + - 0 - 1 - 0 - 0 @@ -5016,9 +5016,9 @@ excited_states: - 1 - 1 - 1 + - 0 - 1 - 1 - - 0 - 1 - 0 - 0 @@ -5063,7 +5063,7 @@ excited_states: - 0 part: '' - alpha: '101100' - amplitude: -0.10339500340898 + amplitude: -0.10339500340899 beta: '101100' hole: '' occupations: @@ -5203,15 +5203,15 @@ excited_states: - !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 - !!python/object/new:pyqchem.parsers.common.float_asterisk - - -0.0 + - 0.0 units: au multiplicity: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.0 @@ -5407,9 +5407,9 @@ interstate_properties: - 2 - 3 : angular_momentum: - - !!python/complex '0.221237595j' - - !!python/complex '-0.26475157j' - - !!python/complex '-0.383828435j' + - !!python/complex '-0.221237595j' + - !!python/complex '0.26475157j' + - !!python/complex '0.383828435j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.47673 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -5452,9 +5452,9 @@ interstate_properties: - 2 - 6 : angular_momentum: - - !!python/complex '0.350062204j' - - !!python/complex '0.298461188j' - - !!python/complex '-0.278294336j' + - !!python/complex '-0.350062204j' + - !!python/complex '-0.298461188j' + - !!python/complex '0.278294336j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.440493 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -5497,9 +5497,9 @@ interstate_properties: - 3 - 2 : angular_momentum: - - !!python/complex '-0.221237595j' - - !!python/complex '0.26475157j' - - !!python/complex '0.383828435j' + - !!python/complex '0.221237595j' + - !!python/complex '-0.26475157j' + - !!python/complex '-0.383828435j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.47673 gamma_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk @@ -5767,9 +5767,9 @@ interstate_properties: - 6 - 2 : angular_momentum: - - !!python/complex '-0.350062204j' - - !!python/complex '-0.298461188j' - - !!python/complex '0.278294336j' + - !!python/complex '0.350062204j' + - !!python/complex '0.298461188j' + - !!python/complex '-0.278294336j' gamma_anti_sym: !!python/object/new:pyqchem.parsers.common.float_asterisk - 0.440493 gamma_sym: 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