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CoreExt_Test.py
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import copy
from pyscf import tools
import pyscf
import Util_CoreExt
Mole_Geometry = {
"CO": '''
C 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.128400
''',
"CO2": '''
C 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.160000
O 0.000000 0.000000 -1.160000
''',
"CH4": '''
C 0.0000000 0.0000000 0.0000000
H 0.0000000 0.0000000 1.0861000
H 0.0000000 -1.0239849 -0.3620333
H -0.8867969 0.5119924 -0.3620333
H 0.8867969 0.5119924 -0.3620333
''',
"NH3": '''
N 0.00000000 0.46869816 0.37922759
H 0.81180903 0.00000000 0.00000000
H 0.00000000 1.40609449 0.00000000
H -0.81180903 0.00000000 0.00000000
''',
"H2O": '''
O 0.000000 0.0000000 -0.1172519
H 0.000000 -0.7571643 0.4690074
H 0.000000 0.7571643 0.4690074
''',
"HF": '''
F 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.916800
''',
"C2H2": '''
C 0.000000 0.000000 -0.601500
C 0.000000 0.000000 0.601500
H 0.000000 0.000000 -1.663000
H 0.000000 0.000000 1.663000
''',
"H2CO": '''
C 0.0000000 0.0000000 -0.5296279
O 0.0000000 0.0000000 0.6741721
H 0.0000000 0.9361475 -1.1078044
H 0.0000000 -0.9361475 -1.1078044
''',
"N2": '''
N 0.000000 0.000000 0.000000
N 0.000000 0.000000 1.097600
''',
"O2": '''
O 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.207700
''', # NOTE: 基态是个三重态！
"SiH4": '''
Si 0.000000 0.000000 0.000000
H 0.854400 0.854400 0.854400
H -0.854400 -0.854400 0.854400
H -0.854400 0.854400 -0.854400
H 0.854400 -0.854400 -0.854400
''',
"PH3": '''
P 0.00000000 0.59312580 0.76512855
H 1.02732402 0.00000000 0.00000000
H 0.00000000 1.77937741 0.00000000
H -1.02732402 0.00000000 0.00000000
''',
"H2S": '''
S 0.000000 0.000000 -0.1855710
H 0.000000 0.9608222 0.7422841
H 0.000000 -0.9608222 0.7422841
''',
"HCl": '''
Cl 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.274400
''',
"SO2": '''
S 0.0000000 0.0000000 -0.3618316
O 0.0000000 1.2359241 0.3618316
O 0.0000000 -1.2359241 0.3618316
''',
"H3COH": '''
C -0.0503000 0.6685000 0.0000000
O -0.0503000 -0.7585000 0.0000000
H -1.0807000 1.0417000 0.0000000
H 0.4650000 1.0417000 0.8924000
H 0.4650000 1.0417000 -0.8924000
H 0.8544000 -1.0417000 0.0000000
''',
"Cl2": '''
Cl 0.000000 0.000000 0.000000
Cl 0.000000 0.000000 1.987900
''',
"NNO": '''
N 0.0000 0.0000 0.0000
N 1.0256 0.0000 0.0000
O 2.0000 0.0000 0.0000
''',
"CH3CN": '''
N 1.2608 0.0000 0.0000
C -1.3613 0.0000 0.0000
C 0.1006 0.0000 0.0000
H -1.7500 -0.8301 0.5974
H -1.7501 -0.1022 -1.0175
H -1.7500 0.9324 0.4202
''',
"HCN": '''
N -0.5800 0.0000 0.0000
C 0.5800 0.0000 0.0000
H 1.6450 0.0000 0.0000
''',
"O3": '''
O -0.0950 -0.4943 0.0000
O 1.1489 0.2152 0.0000
O -1.0540 0.2791 0.0000
'''
}
##### GEOMETRY OPTIMIZED VIA B3LYP aug-ccpvtz in Bohr #####
Mole_Geometry_Bohr = {
"CO": '''
C 0. 0. 0.002402
O 0. 0. 2.12996496
''',
"CO2": '''
C 0. 0. 0.
O 0. 0. 2.19297627
O 0. 0. -2.19297627
''',
"CH4": '''
C 4.68249694e-14 -1.01868188e-06 -2.69392358e-07
H 7.35241212e-14 -1.90735245e-07 2.05654391e+00
H -1.30449729e-13 -1.93892934e+00 -6.85514063e-01
H -1.67916106e+00 9.69465181e-01 -6.85514693e-01
H 1.67916106e+00 9.69465181e-01 -6.85514693e-01
''',
"NH3": '''
N -1.45354658e-14 8.85711161e-01 7.10648982e-01
H 1.54081995e+00 -3.88178152e-03 1.99576692e-03
H 3.56290566e-14 2.66489705e+00 1.99576837e-03
H -1.54081995e+00 -3.88178152e-03 1.99576692e-03
''',
"H2O": '''
O 0. 0. -0.22000133
H 0. -1.44281777 0.88550921
H 0. 1.44281777 0.88550921
''',
"HF": '''
F 0. 0. -0.00692527
H 0. 0. 1.73942619
''',
"C2H2": '''
C 0. 0. -1.13045612
C 0. 0. 1.13045612
H 0. 0. -3.13661966
H 0. 0. 3.13661966
''',
"H2CO": '''
C 0. 0. -0.99260976
O 0. 0. 1.27567854
H 0. 1.77341306 -2.09840683
H 0. -1.77341306 -2.09840683
''',
"N2": '''
N 0. 0. -1.0309951
N 0. 0. 1.0309951
''',
"O2": '''
O 0. 0. -1.13791786
O 0. 0. 1.13791786
''', # NOTE: 基态是个三重态！
"SiH4": '''
Si -1.53358317e-13 4.83937748e-13 -4.36697869e-13
H 1.61747223e+00 1.61747223e+00 1.61747223e+00
H -1.61747223e+00 -1.61747223e+00 1.61747223e+00
H -1.61747223e+00 1.61747223e+00 -1.61747223e+00
H 1.61747223e+00 -1.61747223e+00 -1.61747223e+00
''',
"PH3": '''
P 8.31537687e-14 1.12084654e+00 1.44917485e+00
H 1.95612313e+00 -8.52643878e-03 -1.09740995e-03
H -1.53388980e-13 3.37958764e+00 -1.09662522e-03
H -1.95612313e+00 -8.52643878e-03 -1.09740995e-03
''',
"H2S": '''
S 0. 0. -0.35232488
H 0. 1.83662056 1.40353691
H 0. -1.83662056 1.40353691
''',
"HCl": '''
Cl 0. 0. -0.00868048
H 0. 0. 2.41694745
''',
"SO2": '''
S 0. 0. -0.71086447
O 0. 2.35338623 0.69731355
O 0. -2.35338623 0.69731355
''',
"H3COH": '''
C -0.06153042 1.27161433 0.
O -0.11262059 -1.41864888 0.
H -2.01894885 1.90072611 0.
H 0.87002457 2.02742646 1.6835658
H 0.87002457 2.02742646 -1.6835658
H 1.59274454 -2.04156444 0.
''',
"Cl2": '''
Cl 0. 0. -1.91175365
Cl 0. 0. 1.91175365
''',
"NNO": '''
N -2.52146955e-01 0.00000000e+00 0.00000000e+00
N 1.86622219e+00 0.00000000e+00 0.00000000e+00
O 4.10348013e+00 0.00000000e+00 0.00000000e+00
''',
"CH3CN": '''
N 2.34428892e+00 -3.52234270e-06 -2.96776429e-05
C -2.57636409e+00 3.46414736e-05 4.38525144e-05
C 1.72212306e-01 9.57945287e-06 -2.08898454e-05
H -3.28705613e+00 -1.56847662e+00 1.12879623e+00
H -3.28712060e+00 -1.93192614e-01 -1.92267752e+00
H -3.28702256e+00 1.76181751e+00 7.94076978e-01
''',
"HCN": '''
N -1.07874586e+00 0.00000000e+00 -2.39529697e-16
C 1.08686968e+00 0.00000000e+00 2.41333548e-16
H 3.10047565e+00 0.00000000e+00 6.88443891e-16
''',
"O3": '''
O -0.03647225 -0.81030057 0.
O 2.05158405 0.31377831 0.
O -2.01530078 0.49652226 0.
'''
}
BASIS = [
"unc-aug-cc-pVDZ",
# "aug-cc-pVTZ",
# "aug-cc-pVDZ-DK",
# "aug-cc-pVTZ-DK",
]
basis_test = "cc-pVDZ"
#### describe the task ####
def _get_gt_nsegment(mol, cas_orb):
"""Get the nsegment for the ground state
"""
nocc = mol.nelectron // 2
nsegment = "0 %d %d %d %d 0" % (
nocc-cas_orb[0], cas_orb[0], cas_orb[1], mol.nao - nocc - cas_orb[1])
return nsegment
def _dump_FCIDUMP(mol, hf, filename):
mo = copy.deepcopy(hf.mo_coeff)
orbsym = pyscf.symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, mo)
tools.fcidump.from_mo(mol, filename, mo, orbsym)
Vert_Ext = {
"CO": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [1, 2],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1",
"task": "0 0 2 1 1 0 2 1 1 0 3 1 1",
"type": "C1s",
},
"O1s": {
"loc": [0, 1],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1",
"task": "0 0 2 1 1 0 2 1 1 0 3 1 1",
"type": "O1s",
},
},
"CO2": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [2, 3],
"cas": [4, 4],
# "task": "0 0 1 1 0 5 1 1 0 6 1 1 0 7 1 1 2 0 1 1 2 5 1 1 2 6 1 1 2 7 1 1",
"task": "0 0 1 1 0 5 1 1 0 6 1 1 0 7 1 1",
"type": "C1s",
}
},
"CH4": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [0, 1],
"cas": [4, 4],
# "task": "0 0 1 1 0 1 1 1 0 2 1 1 0 3 1 1 2 0 1 1 2 1 1 1 2 2 1 1 2 3 1 1",
"task": "0 0 1 1 0 1 1 1 0 2 1 1 0 3 1 1",
"type": "C1s",
}
},
"C2H2": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [0, 2],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 5 2 1 1 2 0 2 1 1 2 5 2 1 1", # TODO: not correct!
# "task": "0 0 2 1 1 0 2 2 1 1 0 3 2 1 1 0 5 2 1 1 0 6 2 1 1 0 7 2 1 1",
"task": "0 0 2 1 1 0 2 1 1 0 3 1 1 0 5 2 1 1 0 6 1 1 0 7 1 1",
"type": "C1s",
}
},
"H2CO": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [1, 2],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1",
"task": "0 0 2 1 1 0 2 1 1 0 3 1 1",
"type": "C1s",
},
"O1s": {
"loc": [0, 1],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1",
"task": "0 0 2 1 1 0 2 1 1 0 3 1 1",
"type": "O1s",
}
},
"N2": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"N1s": {
"loc": [0, 2],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 0 5 2 1 1 0 6 1 1 0 7 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1 2 5 2 1 1 2 6 1 1 2 7 1 1",
"task": "0 0 2 1 1 0 2 2 1 1 0 3 2 1 1 0 5 2 1 1 0 6 2 1 1 0 7 2 1 1",
"type": "N1s",
}
},
"O2": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"O1s": {
"loc": [0, 2],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 3 1 1 0 5 2 1 1 0 6 1 1 2 0 2 1 1 2 3 1 1 2 5 2 1 1 2 6 1 1", # TODO: not correct!
"task": "0 0 3 1 1 1 0 2 2 1 1 0 3 2 1 1 0 5 3 1 1 1 0 6 2 1 1 0 7 2 1 1",
"type": "O1s",
}
},
"SiH4": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"Si1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "0 0 1 1",
"type": "Si1s",
},
# "Si2s": {
# "loc": [1, 2],
# "cas": [4, 4],
# "task": "0 0 1 1 2 0 1 1",
# "type": "Si2s",
# },
# "Si2p": {
# "loc": [2, 5],
# "cas": [4, 4],
# "task": "0 1 1 1 0 2 1 1 0 3 1 1 2 1 1 1 2 2 1 1 2 3 1 1",
# "type": "Si2p",
# },
},
"PH3": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"P1s": {
"loc": [0, 1],
"cas": [4, 5],
"task": "0 0 2 1 1 0 1 1 1",
"type": "P1s",
},
# "P2p": {
# "loc": [2, 5],
# "cas": [4, 5],
# "task": "0 0 8 1 1 1 1 1 1 1 1 0 1 7 1 1 1 1 1 1 1 2 0 8 1 1 1 1 1 1 1 1 2 1 7 1 1 1 1 1 1 1",
# "type": "P2p",
# },
},
"H2S": {
# "gt": {
# "task": "0 0 1 1",
# "cas": [4, 4],
# },
# "S1s": {
# "loc": [0, 1],
# "cas": [4, 4],
# # "task": "0 0 1 1 0 3 1 1 2 0 1 1 2 3 1 1", # seems to be problematic
# "task": "0 0 3 1 1 1 0 2 1 1 0 3 2 1 1",
# "type": "S1s",
# },
"S2s": {
"loc": [1, 2],
"cas": [4, 4],
"task": "0 0 1 1 0 3 1 1 2 0 1 1 2 3 1 1",
"type": "S2s",
},
"S2p": {
"loc": [2, 5],
"cas": [4, 4],
"task": "0 0 2 1 1 0 1 1 1 0 2 1 1 0 3 2 1 1 2 0 2 1 1 2 1 1 1 2 2 1 1 2 3 2 1 1",
"type": "S2p",
},
},
"HCl": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"Cl1s": {
"loc": [0, 1],
"cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1",
"task": "0 0 2 1 1 0 2 1 1 0 3 1 1",
"type": "Cl1s",
},
# "Cl2s": {
# "loc": [1, 2],
# "cas": [4, 4],
# "task": "0 0 2 1 1 0 2 1 1 0 3 1 1 2 0 2 1 1 2 2 1 1 2 3 1 1",
# "type": "Cl2s",
# },
# "Cl2p": {
# "loc": [2, 5],
# "cas": [4, 4],
# "task": "0 0 4 1 1 1 1 0 1 2 1 1 0 2 3 1 1 1 0 3 3 1 1 1 2 0 4 1 1 1 1 2 1 2 1 1 2 2 3 1 1 1 2 3 3 1 1 1",
# "type": "Cl2p",
# },
},
"SO2": {
"gt": {
"task": "0 0 1 1",
"cas": [3, 3],
},
"S1s": {
"loc": [0, 1],
"cas": [3, 3],
"task": "0 0 1 1 0 2 1 1 0 3 1 1",
"type": "S1s",
},
# "S2p": {
# "loc": [4, 7],
# "cas": [3, 3],
# "task": "0 0 3 1 1 1 0 1 2 1 1 0 2 2 1 1 0 3 2 1 1 2 0 3 1 1 1 2 1 2 1 1 2 2 2 1 1 2 3 2 1 1",
# "type": "S2p",
# },
},
"Cl2": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 3],
},
"Cl1s": {
"loc": [0, 2],
"cas": [4, 3],
# "task": "0 0 1 1 0 5 1 1 2 0 1 1 2 5 1 1",
"task": "0 0 1 1 0 5 1 1",
"type": "Cl1s",
},
# "Cl2s": {
# "loc": [2, 4],
# "cas": [4, 3],
# "task": "0 0 1 1 0 5 1 1 2 0 1 1 2 5 1 1",
# "type": "Cl2s",
# },
# "Cl2p": {
# "loc": [4, 10],
# "cas": [4, 3],
# "task": "0 0 1 1 0 2 1 1 0 3 1 1 0 5 1 1 0 6 1 1 0 7 1 1 2 0 1 1 2 2 1 1 2 3 1 1 2 5 1 1 2 6 1 1 2 7 1 1",
# "type": "Cl2p",
# },
},
"NNO": {
"gt": {
"task": "0 0 1 1",
"cas": [3, 4],
},
"N1s": {
"loc": [1, 3],
"cas": [3, 4],
"task": "0 0 4 1 1 1 1 0 2 2 1 1 0 3 2 1 1",
"type": "N1s",
},
},
# "O3": {
# "gt": {
# "task": "0 0 1 1",
# "cas": [1, 2],
# },
# "O1s": {
# "loc": [0, 3],
# "cas": [1, 4],
# "task": "0 0 6 1 1 1 1 1 1 0 1 3 1 1 1",
# "type": "O1s",
# },
# }, ### TO TEST ###
}
Ion_Ene = {
"H3COH": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [1, 2],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "C1s",
},
"O1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "O1s",
},
},
"CO": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [1, 2],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "C1s",
},
"O1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "O1s",
},
},
"H2CO": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [1, 2],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "C1s",
},
"O1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "O1s",
},
},
"CH4": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"C1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "C1s",
},
},
"NH3": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"N1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "N1s",
},
},
"H2O": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"O1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "O1s",
},
},
"HF": {
"gt": {
"task": "0 0 1 1",
"cas": [4, 4],
},
"F1s": {
"loc": [0, 1],
"cas": [4, 4],
"task": "1 0 1 1",
"type": "F1s",
},
},
"CH3CN": {
"gt": {
"task": "0 0 1 1",
"cas": [2, 3],
},
"C1s": {
"loc": [1, 3],
"cas": [2, 3],
"task": "1 0 2 1 1",
"type": "C1s",
},
"N1s": {
"loc": [0, 1],
"cas": [2, 3],
"task": "1 0 1 1",
"type": "N1s",
},
},
"HCN": {
"gt": {
"task": "0 0 1 1",
"cas": [2, 3],
},
"C1s": {
"loc": [1, 2],
"cas": [2, 3],
"task": "1 0 1 1",
"type": "C1s",
},
"N1s": {
"loc": [0, 1],
"cas": [2, 3],
"task": "1 0 1 1",
"type": "N1s",
},
},
}
def _Generate_InputFile_SiCI(File,
Segment,
nelec_val,
rotatemo=0, # HF orbitals!
cmin=0.0,
perturbation=1,
dumprdm=0,
relative=0,
Task=None,
tol=1e-8,
selection=1
):
"""Generate the input file
"""
with open(File, "w") as f:
f.write("nsegment=%s\n" % Segment)
f.write("nvalelec=%d\n" % nelec_val)
f.write("rotatemo=%d\n" % rotatemo)
f.write("cmin=%s\n" % cmin)
f.write("perturbation=%d 0\n" % perturbation)
f.write("dumprdm=%d\n" % dumprdm)
f.write("relative=%d\n" % relative)
f.write("task=%s\n" % Task)
f.write("etol=%e\n" % tol)
f.write("selection=%d\n" % selection)
CMIN = "1e-4"
if __name__ == "__main__":
#### test the orb ####
for mole, geometry in Mole_Geometry.items():
continue
mol = pyscf.gto.M(
verbose=1,
atom=geometry,
basis=basis_test,
spin=0,
charge=0,
symmetry=True,
)
mol.build()
print(mole, " has symmetry ", mol.groupname)
if mol.groupname == "Dooh":
mol.symmetry = "D2h"
mol.build()
elif mol.groupname == "Coov":
mol.symmetry = "C2v"
mol.build()
scf = pyscf.scf.RHF(mol).x2c()
scf.kernel()
mo_energy = scf.mo_energy
# print(mo_energy)
# label the symmetry of each orbital
mo_symm = pyscf.symm.label_orb_symm(
mol, mol.irrep_id, mol.symm_orb, scf.mo_coeff)
for x, y in zip(mo_energy, mo_symm):
print("%15.8f %2d" % (x, y))
# exit(1)
### test the vert ext ###
for mole, info in Vert_Ext.items():
# if mole != "H2S":
# continue
for basis in BASIS:
mol = pyscf.gto.M(
verbose=4,
atom=Mole_Geometry_Bohr[mole],
basis=basis,
spin=0,
charge=0,
symmetry=True,
unit="Bohr",
)
if mole == "O2":
mol.spin = 2
mol.build()
if mol.groupname == "Dooh":
mol.symmetry = "D2h"
mol.build()
elif mol.groupname == "Coov":
mol.symmetry = "C2v"
mol.build()
scf = pyscf.scf.RHF(mol).x2c()
scf.kernel()
print(scf.mo_energy)
for task, subinfo in info.items():
if task == "gt":
_dump_FCIDUMP(mol, scf, "FCIDUMP_%s_gt_%s_Vert" %
(mole, basis))
# generate the input file
_Generate_InputFile_SiCI(
"input_%s_gt_%s_Vert" % (mole, basis),
_get_gt_nsegment(mol, subinfo["cas"]),
subinfo["cas"][0] * 2,
Task=subinfo["task"],
cmin=CMIN,
)
else:
res = Util_CoreExt._dump_CoreExt_FCIDUMP(
mol, scf, [subinfo], "FCIDUMP_Vert_%s_%s_" % (mole, basis))
nsegment = res[0]["nsegment"]
ncore = subinfo["loc"][1] - subinfo["loc"][0]
_Generate_InputFile_SiCI(
"input_%s_%s_%s_Vert" % (
mole, subinfo["type"], basis),
nsegment,
subinfo["cas"][0] * 2 + ncore * 2,
Task=subinfo["task"],
cmin=CMIN,
)
### test the Ion_Ene ###
for mole, info in Ion_Ene.items():
# continue
for basis in BASIS:
mol = pyscf.gto.M(
verbose=4,
atom=Mole_Geometry_Bohr[mole],
basis=basis,
spin=0,
charge=0,
symmetry=True,
unit="Bohr",
)
if mole == "O2":
mol.spin = 2
mol.build()
if mol.groupname == "Dooh":
mol.symmetry = "D2h"
mol.build()
elif mol.groupname == "Coov":
mol.symmetry = "C2v"
mol.build()
scf = pyscf.scf.RHF(mol).x2c()
scf.kernel()
for task, subinfo in info.items():
if task == "gt":
_dump_FCIDUMP(mol, scf, "FCIDUMP_%s_gt_%s_Ion" %
(mole, basis))
# generate the input file
_Generate_InputFile_SiCI(
"input_%s_gt_%s_Ion" % (mole, basis),
_get_gt_nsegment(mol, subinfo["cas"]),
subinfo["cas"][0] * 2,
Task=subinfo["task"],
cmin=CMIN,
)
else:
# print("subinfo: ", subinfo)
res = Util_CoreExt._dump_CoreExt_FCIDUMP(
mol, scf, [subinfo], "FCIDUMP_Ion_%s_%s_" % (mole, basis))
nsegment = res[0]["nsegment"]
ncore = subinfo["loc"][1] - subinfo["loc"][0]
_Generate_InputFile_SiCI(
"input_%s_%s_%s_Ion" % (mole, subinfo["type"], basis),
nsegment,
subinfo["cas"][0] * 2 + ncore * 2 - 1,
Task=subinfo["task"],
cmin=CMIN,
)