From c454c0eafc14b08a8358c386c760349d8b000864 Mon Sep 17 00:00:00 2001 From: jacharrym Date: Mon, 12 Feb 2024 14:58:26 +0100 Subject: [PATCH 1/2] Generalized the polarization potential fitting script for 3D systems - Tests were updated --- Makefile | 2 +- .../GRIBAKIN-POTENTIAL/GRIBAKIN.2.00 | 228 +++++++++++++ lib/potentials/GRIBAKIN-POTENTIAL/clean.sh | 0 .../GRIBAKIN-POTENTIAL/generatePotential.py | 112 +++++-- .../generatePotentialPsH.py | 132 -------- lib/potentials/GRIBAKIN.1.75 | 228 ------------- lib/potentials/GRIBAKIN.2.00 | 300 +++++++++--------- lib/potentials/GRIBAKIN.2.25 | 228 ------------- test/HCN.e+.gribakin.py | 4 +- test/HCN.e+.gribakin.uhf.py | 4 +- 10 files changed, 467 insertions(+), 771 deletions(-) create mode 100644 lib/potentials/GRIBAKIN-POTENTIAL/GRIBAKIN.2.00 mode change 100644 => 100755 lib/potentials/GRIBAKIN-POTENTIAL/clean.sh delete mode 100644 lib/potentials/GRIBAKIN-POTENTIAL/generatePotentialPsH.py delete mode 100644 lib/potentials/GRIBAKIN.1.75 delete mode 100644 lib/potentials/GRIBAKIN.2.25 diff --git a/Makefile b/Makefile index 42148954..f9bd4686 100644 --- a/Makefile +++ b/Makefile @@ -31,7 +31,7 @@ install:: bin/lowdin bin/lowdin.x cp -rf $(TOPDIR)/bin/*.x $(PREFIX)/.lowdin2/bin cp -rf $(TOPDIR)/bin/lowdin $(TOPDIR) $(SED) -i 's|PREFIX|$(PREFIX)|g' $(TOPDIR)/lowdin - cp -rf $(TOPDIR)/lowdin $(PREFIX)/lowdin2 + cp -rf $(TOPDIR)/lowdin $(PREFIX)/openlowdin rm -rf $(TOPDIR)/lowdin rm -rf $(TOPDIR)/lowdinvars.sh diff --git a/lib/potentials/GRIBAKIN-POTENTIAL/GRIBAKIN.2.00 b/lib/potentials/GRIBAKIN-POTENTIAL/GRIBAKIN.2.00 new file mode 100644 index 00000000..ad3ae31b --- /dev/null +++ b/lib/potentials/GRIBAKIN-POTENTIAL/GRIBAKIN.2.00 @@ -0,0 +1,228 @@ +O-E+ +# +75 +1 0 +0.00100000 5.54184931e-05 +0.0 0.0 0.0 +2 0 +0.00200000 -3.13779492e-04 +0.0 0.0 0.0 +3 0 +0.00400000 9.04049799e-04 +0.0 0.0 0.0 +4 0 +0.00800000 -2.12522077e-03 +0.0 0.0 0.0 +5 0 +0.01600000 3.87173851e-03 +0.0 0.0 0.0 +6 0 +0.03200000 -8.73601204e-03 +0.0 0.0 0.0 +7 0 +0.06400000 1.14735475e-02 +0.0 0.0 0.0 +8 0 +0.12800000 -4.72928673e-02 +0.0 0.0 0.0 +9 0 +0.25600000 2.69561602e-02 +0.0 0.0 0.0 +10 0 +0.51200000 -5.99547227e-01 +0.0 0.0 0.0 +11 0 +1.00000000 2.49567001e+00 +0.0 0.0 0.0 +12 0 +2.00000000 -1.58853626e+01 +0.0 0.0 0.0 +13 0 +3.00000000 1.02869857e+02 +0.0 0.0 0.0 +14 0 +4.00000000 -4.84505922e+02 +0.0 0.0 0.0 +15 0 +5.00000000 1.57737036e+03 +0.0 0.0 0.0 +16 0 +6.00000000 -3.49472769e+03 +0.0 0.0 0.0 +17 0 +7.00000000 5.16289083e+03 +0.0 0.0 0.0 +18 0 +8.00000000 -4.86613802e+03 +0.0 0.0 0.0 +19 0 +9.00000000 2.64938801e+03 +0.0 0.0 0.0 +20 0 +10.00000000 -6.35277087e+02 +0.0 0.0 0.0 +21 0 +20.00000000 2.96324097e+00 +0.0 0.0 0.0 +22 0 +30.00000000 -1.33083641e+00 +0.0 0.0 0.0 +23 0 +40.00000000 6.90328891e-01 +0.0 0.0 0.0 +24 0 +50.00000000 -1.91894701e-01 +0.0 0.0 0.0 +25 0 +100.00000000 3.28071254e-03 +0.0 0.0 0.0 +26 0 +0.00100000 1.83725966e-04 +0.0 0.0 2.00122407 +27 0 +0.00200000 -1.04025627e-03 +0.0 0.0 2.00122407 +28 0 +0.00400000 2.99714747e-03 +0.0 0.0 2.00122407 +29 0 +0.00800000 -7.04562920e-03 +0.0 0.0 2.00122407 +30 0 +0.01600000 1.28357643e-02 +0.0 0.0 2.00122407 +31 0 +0.03200000 -2.89620251e-02 +0.0 0.0 2.00122407 +32 0 +0.06400000 3.80376269e-02 +0.0 0.0 2.00122407 +33 0 +0.12800000 -1.56787465e-01 +0.0 0.0 2.00122407 +34 0 +0.25600000 8.93662878e-02 +0.0 0.0 2.00122407 +35 0 +0.51200000 -1.98764623e+00 +0.0 0.0 2.00122407 +36 0 +1.00000000 8.27375871e+00 +0.0 0.0 2.00122407 +37 0 +2.00000000 -5.26638762e+01 +0.0 0.0 2.00122407 +38 0 +3.00000000 3.41038823e+02 +0.0 0.0 2.00122407 +39 0 +4.00000000 -1.60625604e+03 +0.0 0.0 2.00122407 +40 0 +5.00000000 5.22936981e+03 +0.0 0.0 2.00122407 +41 0 +6.00000000 -1.15858798e+04 +0.0 0.0 2.00122407 +42 0 +7.00000000 1.71162498e+04 +0.0 0.0 2.00122407 +43 0 +8.00000000 -1.61324413e+04 +0.0 0.0 2.00122407 +44 0 +9.00000000 8.78337112e+03 +0.0 0.0 2.00122407 +45 0 +10.00000000 -2.10609936e+03 +0.0 0.0 2.00122407 +46 0 +20.00000000 9.82387002e+00 +0.0 0.0 2.00122407 +47 0 +30.00000000 -4.41204866e+00 +0.0 0.0 2.00122407 +48 0 +40.00000000 2.28860929e+00 +0.0 0.0 2.00122407 +49 0 +50.00000000 -6.36177904e-01 +0.0 0.0 2.00122407 +50 0 +100.00000000 1.08763645e-02 +0.0 0.0 2.00122407 +51 0 +0.00100000 1.36899585e-04 +0.0 0.0 4.13094978 +52 0 +0.00200000 -7.75125193e-04 +0.0 0.0 4.13094978 +53 0 +0.00400000 2.23326139e-03 +0.0 0.0 4.13094978 +54 0 +0.00800000 -5.24990156e-03 +0.0 0.0 4.13094978 +55 0 +0.01600000 9.56429738e-03 +0.0 0.0 4.13094978 +56 0 +0.03200000 -2.15804360e-02 +0.0 0.0 4.13094978 +57 0 +0.06400000 2.83429270e-02 +0.0 0.0 4.13094978 +58 0 +0.12800000 -1.16826829e-01 +0.0 0.0 4.13094978 +59 0 +0.25600000 6.65893826e-02 +0.0 0.0 4.13094978 +60 0 +0.51200000 -1.48105207e+00 +0.0 0.0 4.13094978 +61 0 +1.00000000 6.16501432e+00 +0.0 0.0 4.13094978 +62 0 +2.00000000 -3.92413610e+01 +0.0 0.0 4.13094978 +63 0 +3.00000000 2.54117786e+02 +0.0 0.0 4.13094978 +64 0 +4.00000000 -1.19686735e+03 +0.0 0.0 4.13094978 +65 0 +5.00000000 3.89655315e+03 +0.0 0.0 4.13094978 +66 0 +6.00000000 -8.63297077e+03 +0.0 0.0 4.13094978 +67 0 +7.00000000 1.27538079e+04 +0.0 0.0 4.13094978 +68 0 +8.00000000 -1.20207441e+04 +0.0 0.0 4.13094978 +69 0 +9.00000000 6.54474144e+03 +0.0 0.0 4.13094978 +70 0 +10.00000000 -1.56931497e+03 +0.0 0.0 4.13094978 +71 0 +20.00000000 7.32004731e+00 +0.0 0.0 4.13094978 +72 0 +30.00000000 -3.28754407e+00 +0.0 0.0 4.13094978 +73 0 +40.00000000 1.70530849e+00 +0.0 0.0 4.13094978 +74 0 +50.00000000 -4.74034426e-01 +0.0 0.0 4.13094978 +75 0 +100.00000000 8.10429178e-03 +0.0 0.0 4.13094978 diff --git a/lib/potentials/GRIBAKIN-POTENTIAL/clean.sh b/lib/potentials/GRIBAKIN-POTENTIAL/clean.sh old mode 100644 new mode 100755 diff --git a/lib/potentials/GRIBAKIN-POTENTIAL/generatePotential.py b/lib/potentials/GRIBAKIN-POTENTIAL/generatePotential.py index ba4977c1..e2e3ccbb 100644 --- a/lib/potentials/GRIBAKIN-POTENTIAL/generatePotential.py +++ b/lib/potentials/GRIBAKIN-POTENTIAL/generatePotential.py @@ -4,28 +4,77 @@ import os import subprocess -potentialName = sys.argv[1] +if len(sys.argv) > 1: + potentialName = sys.argv[1] +else: + print ("ERROR Please provide a name for the potential file, and run like 'python generatePotential.py POTNAME'") + exit() + outFile = open (potentialName,"w") +# units angstromToBohr = 1.88973 -# "input"... -species="E+" -origin = ((0.000, 0.000, 0.000),(0.000, 0.000, 2.001),(0.000, 0.000, 4.130)) # a.u -polarizabilities =(0.387, 1.283, 0.956) # angstrom +# ----------------------------- +# Declaring the system +# species name +species="E+" +# molecule = atom, x, y, z, alpha_a, cutoff +# [string, ang, ang, ang, a.u.**3, a.u.] +# benzene example +molecule = """ +C 0.0000 1.4066 0.0000 10.887 2.25 +C 1.2182 0.7033 0.0000 10.887 2.25 +C 1.2182 -0.7033 0.0000 10.887 2.25 +C 0.0000 -1.4066 0.0000 10.887 2.25 +C -1.2182 -0.7033 0.0000 10.887 2.25 +C -1.2182 0.7033 0.0000 10.887 2.25 +H 0.0000 2.4998 0.0000 1.366 2.25 +H 2.1649 1.2499 0.0000 1.366 2.25 +H 2.1649 -1.2499 0.0000 1.366 2.25 +H 0.0000 -2.4998 0.0000 1.366 2.25 +H -2.1649 -1.2499 0.0000 1.366 2.25 +H -2.1649 1.2499 0.0000 1.366 2.25 +""" +# HCN example +# [string, ang, ang, ang, ang**3, a.u.] +molecule = """ +H 0.000 0.000 0.000 0.387 2.00 +C 0.000 0.000 1.059 1.283 2.00 +N 0.000 0.000 2.186 0.956 2.00 +""" + +# ----------------------------- + +# reshaping to an array format +molecule = molecule.split("\n") +molecule = molecule[1:] #removing the first jump (just for nice formatting) +molecule = molecule[:-1] #removing the last jump +n_atoms = len(molecule) +for i in range(0,n_atoms) : + molecule[i] = molecule[i].split() + +# convert units to a.u. (if needed) +for i in range(0,n_atoms): + molecule[i][1] = float(molecule[i][1])*angstromToBohr + molecule[i][2] = float(molecule[i][2])*angstromToBohr + molecule[i][3] = float(molecule[i][3])*angstromToBohr + molecule[i][4] = float(molecule[i][4])*angstromToBohr**3 +# molecule[i][4] = float(molecule[i][4]) + molecule[i][5] = float(molecule[i][5]) + #molecule[i][4] = molecule[i][4]*angstromToBohr**3 + +# ----------------------------- # parameters exponents = (0.001,0.002,0.004,0.008,0.016,0.032,0.064,0.128,0.256,0.512,1,2,3,4,5,6,7,8,9,10,20,30,40,50,100) -cutoff = 2.00 # a.u maxR = 100 # a.u step = 0.04 # a.u -####### - -polarizabilities = [(angstromToBohr**3)*x for x in polarizabilities] # a.u. +# ----------------------------- +# Temporal arrays maxR = int(maxR/step) -print(maxR) angularMoment = list() for i in range(0,len(exponents)) : @@ -36,34 +85,43 @@ auxcoef = auxcoef + "c"+str(i)+", " auxcoef = auxcoef[:-2] -###### +# ----------------------------- +# Potential headers outFile.write("O-"+species+"\n") outFile.write("#\n") -outFile.write("%i\n" % (len(exponents)*len(origin))) +outFile.write("%i\n" % (len(exponents)*n_atoms)) +# ----------------------------- +# Potential fitting ii = 0 -for atom in range(0,len(origin)): - print(origin[atom]) - realPotentialFileName = potentialName + "."+ str(origin[atom][2]) +".data" +print "Fitting potential for: atom, x, y, z, alpha, cutoff" +print " [string, ang, ang, ang, a.u.**3, a.u.]" + +for atom in range(0,n_atoms): + print ( "%s %.4f %.4f %.4f %.4f %.4f " % ( molecule[atom][0] , molecule[atom][1], molecule[atom][2] , molecule[atom][3], molecule[atom][4], molecule[atom][5] ) ) + realPotentialFileName = potentialName + "."+ str(molecule[atom][0]) +".data" - alpha = polarizabilities[atom] - r = origin[atom][2] + alpha = molecule[atom][4] + # all potential will be centered on zero + r = 0.0 realPotentialFile = open (realPotentialFileName, "w") - for i in range(1,maxR+1,1): + # calculating the potential in a line + for i in xrange(1,maxR+1,1): i = i*step - realPotentialFile.write(str(i) + " "+ str( -1.0*alpha/(2.0*(i-r)**4) * (1 - math.exp(-((i-r)**6)/(cutoff**6))) ) + "\n" ) + cutoff = molecule[atom][5] + realPotentialFile.write(str(i) + " "+ str( -1.0*alpha/(2.0*(i-r)**4) * (1 - math.exp(-((i-r)**6)/(cutoff **6))) ) + "\n" ) realPotentialFile.close() + # saving in a string the fitting potential auxfunction = "g(x) = " for i in range(0,len(exponents)) : auxfunction = auxfunction + "c"+str(i)+"*exp(-"+str(exponents[i])+"*(x-"+str(r)+")**2) + " auxfunction = auxfunction[:-2] - #print auxfunction - gnuplotFileName = potentialName + "."+ str(origin[atom][2]) +".gnp" + gnuplotFileName = potentialName + "."+ str(molecule[atom][0]) +".gnp" gnuplotFile = open(gnuplotFileName,"w") gnuplotFile.write(""" set terminal pdf transparent size 18.3 cm,14.6 cm lw 3 enhanced font "Nimbus,11" @@ -91,6 +149,7 @@ """) gnuplotFile.close() + # calling gnuplot to fit the potential os.system("gnuplot "+gnuplotFileName + " 2> "+gnuplotFileName+".log") gnuplotOutput = open(gnuplotFileName+".log","r") @@ -99,6 +158,7 @@ coeff = list() coefficients = list() + # extract the fitting parameters from gnuplot log for j in range(0,len(gnuplotOut)): line = gnuplotOut[j] @@ -111,6 +171,7 @@ print("Fitting error, results not found") continue + # writting the fitted potential to Lowdin format coefficients = [float(k) for k in coeff] for i in range(0,len(exponents)) : @@ -118,14 +179,9 @@ outFile.write( "%.8f %.8e\n" % (exponents[i], coefficients[i]) ) aux = "" for k in range(0,3): - aux = aux + str(origin[atom][k]) + " " + aux = aux + str(molecule[atom][k+1]) + " " outFile.write( aux + "\n") ii = ii + i + 1 outFile.close() - - - - - - +print ("The new fitted potential is stored in: %s " % potentialName) diff --git a/lib/potentials/GRIBAKIN-POTENTIAL/generatePotentialPsH.py b/lib/potentials/GRIBAKIN-POTENTIAL/generatePotentialPsH.py deleted file mode 100644 index 64d9087c..00000000 --- a/lib/potentials/GRIBAKIN-POTENTIAL/generatePotentialPsH.py +++ /dev/null @@ -1,132 +0,0 @@ -#!/usr/bin/python -import math -import sys -import os -import subprocess - -potentialName = sys.argv[1] -outFile = open (potentialName,"w") - - -# "input"... -species="E+" -origin = [(0.000, 0.000, 0.000)] # a.u -polarizabilities = [24.330] # angstrom Li - -angstromToBohr = 1.88973 -#angstromToBohr = 1 - -# parameters - -exponents = (0.001,0.002,0.004,0.008,0.016,0.032,0.064,0.128,0.256,0.512,1,2,3,4,5,6,7,8,9,10,20,30,40,50,100) -cutoff = 2.00 # a.u -maxR = 100 # a.u -step = 0.04 # a.u - -####### - -polarizabilities = [(angstromToBohr**3)*x for x in polarizabilities] # a.u. -maxR = int(maxR/step) -print maxR - -angularMoment = list() -for i in range(0,len(exponents)) : - angularMoment.append(0) - -auxcoef = "" -for i in range(0,len(exponents)) : - auxcoef = auxcoef + "c"+str(i)+", " -auxcoef = auxcoef[:-2] - -###### - -outFile.write("O-"+species+"\n") -outFile.write("#\n") -outFile.write("%i\n" % (len(exponents)*len(origin))) - - -ii = 0 -for atom in range(0,len(origin)): - print origin[atom] - realPotentialFileName = potentialName + "."+ str(origin[atom][2]) +".data" - - alpha = polarizabilities[atom] - r = origin[atom][2] - realPotentialFile = open (realPotentialFileName, "w") - - for i in xrange(1,maxR+1,1): - i = i*step - realPotentialFile.write(str(i) + " "+ str( -1.0*alpha/(2.0*(i-r)**4) * (1 - math.exp(-((i-r)**6)/(cutoff**6))) ) + "\n" ) - realPotentialFile.close() - - auxfunction = "g(x) = " - for i in range(0,len(exponents)) : - auxfunction = auxfunction + "c"+str(i)+"*exp(-"+str(exponents[i])+"*(x-"+str(r)+")**2) + " - auxfunction = auxfunction[:-2] - #print auxfunction - - gnuplotFileName = potentialName + "."+ str(origin[atom][2]) +".gnp" - gnuplotFile = open(gnuplotFileName,"w") - gnuplotFile.write(""" -set terminal pdf transparent size 18.3 cm,14.6 cm lw 3 enhanced font "Nimbus,11" - -inputdata = '"""+realPotentialFileName+"""' - -mean(x)= m -fit mean(x) inputdata u 1:2 via m -SST = FIT_WSSR/(FIT_NDF+1) -"""+auxfunction+""" -fit g(x) inputdata u 1:2 via """+auxcoef+""" -SSE=FIT_WSSR/(FIT_NDF) -SSR=SST-SSE -R2=SSR/SST -print R2 -set xrange[0:100] -outputName = '"""+gnuplotFileName+'.pdf'+"""' -set output outputName - - -plot g(x), inputdata u 1:2 -print "BEGIN RESULTS" -print """+auxcoef+""" -""") - gnuplotFile.close() - - os.system("gnuplot "+gnuplotFileName + " 2> "+gnuplotFileName+".log") - - gnuplotOutput = open(gnuplotFileName+".log","r") - gnuplotOut = gnuplotOutput.readlines() - - coeff = list() - coefficients = list() - - for j in range(0,len(gnuplotOut)): - line = gnuplotOut[j] - - if "BEGIN RESULTS" in line: - coeff = (gnuplotOut[j+1].split()) - - gnuplotOutput.close() - - if len(coeff) == 0: - print "Fitting error, results not found" - continue - - coefficients = [float(k) for k in coeff] - - for i in range(0,len(exponents)) : - outFile.write( str(i+ii+1) + " "+ str(angularMoment[i])+"\n" ) - outFile.write( "%.8f %.8e\n" % (exponents[i], coefficients[i]) ) - aux = "" - for k in range(0,3): - aux = aux + str(origin[atom][k]) + " " - outFile.write( aux + "\n") - ii = ii + i + 1 - -outFile.close() - - - - - - diff --git a/lib/potentials/GRIBAKIN.1.75 b/lib/potentials/GRIBAKIN.1.75 deleted file mode 100644 index 93286889..00000000 --- a/lib/potentials/GRIBAKIN.1.75 +++ /dev/null @@ -1,228 +0,0 @@ -O-E+ -# -75 -1 0 -0.00100000 4.22613111e-05 -0 0 0 -2 0 -0.00200000 -2.42148588e-04 -0 0 0 -3 0 -0.00400000 6.91245640e-04 -0 0 0 -4 0 -0.00800000 -1.63955608e-03 -0 0 0 -5 0 -0.01600000 2.87862931e-03 -0 0 0 -6 0 -0.03200000 -6.73574090e-03 -0 0 0 -7 0 -0.06400000 7.16829750e-03 -0 0 0 -8 0 -0.12800000 -3.63825925e-02 -0 0 0 -9 0 -0.25600000 -1.04743556e-02 -0 0 0 -10 0 -0.51200000 -3.79803329e-01 -0 0 0 -11 0 -1.00000000 -3.38181794e-01 -0 0 0 -12 0 -2.00000000 2.59346460e+01 -0 0 0 -13 0 -3.00000000 -2.88362643e+02 -0 0 0 -14 0 -4.00000000 1.83069081e+03 -0 0 0 -15 0 -5.00000000 -7.30612804e+03 -0 0 0 -16 0 -6.00000000 1.88648403e+04 -0 0 0 -17 0 -7.00000000 -3.14721948e+04 -0 0 0 -18 0 -8.00000000 3.27815290e+04 -0 0 0 -19 0 -9.00000000 -1.94161630e+04 -0 0 0 -20 0 -10.00000000 5.00441994e+03 -0 0 0 -21 0 -20.00000000 -3.48814135e+01 -0 0 0 -22 0 -30.00000000 1.86413885e+01 -0 0 0 -23 0 -40.00000000 -1.06418612e+01 -0 0 0 -24 0 -50.00000000 3.13757521e+00 -0 0 0 -25 0 -100.00000000 -5.93383626e-02 -0 0 0 -26 0 -0.00100000 1.83293410e-04 -0 0 2.001 -27 0 -0.00200000 -1.03651116e-03 -0 0 2.001 -28 0 -0.00400000 2.97807764e-03 -0 0 2.001 -29 0 -0.00800000 -6.96766406e-03 -0 0 2.001 -30 0 -0.01600000 1.25456296e-02 -0 0 2.001 -31 0 -0.03200000 -2.79102936e-02 -0 0 2.001 -32 0 -0.06400000 3.41235934e-02 -0 0 2.001 -33 0 -0.12800000 -1.40836252e-01 -0 0 2.001 -34 0 -0.25600000 9.93835490e-03 -0 0 2.001 -35 0 -0.51200000 -1.38677011e+00 -0 0 2.001 -36 0 -1.00000000 -5.89293976e-01 -0 0 2.001 -37 0 -2.00000000 7.84718452e+01 -0 0 2.001 -38 0 -3.00000000 -8.71671251e+02 -0 0 2.001 -39 0 -4.00000000 5.49269121e+03 -0 0 2.001 -40 0 -5.00000000 -2.17653940e+04 -0 0 2.001 -41 0 -6.00000000 5.58634270e+04 -0 0 2.001 -42 0 -7.00000000 -9.27364319e+04 -0 0 2.001 -43 0 -8.00000000 9.61990094e+04 -0 0 2.001 -44 0 -9.00000000 -5.67824593e+04 -0 0 2.001 -45 0 -10.00000000 1.45929621e+04 -0 0 2.001 -46 0 -20.00000000 -1.00197403e+02 -0 0 2.001 -47 0 -30.00000000 5.32274185e+01 -0 0 2.001 -48 0 -40.00000000 -3.02829549e+01 -0 0 2.001 -49 0 -50.00000000 8.90787285e+00 -0 0 2.001 -50 0 -100.00000000 -1.67394333e-01 -0 0 2.001 -51 0 -0.00100000 1.51270517e-04 -0 0 4.13 -52 0 -0.00200000 -8.51171414e-04 -0 0 4.13 -53 0 -0.00400000 2.44664020e-03 -0 0 4.13 -54 0 -0.00800000 -5.68247548e-03 -0 0 4.13 -55 0 -0.01600000 1.02425119e-02 -0 0 4.13 -56 0 -0.03200000 -2.22105040e-02 -0 0 4.13 -57 0 -0.06400000 2.71240834e-02 -0 0 4.13 -58 0 -0.12800000 -1.04715854e-01 -0 0 4.13 -59 0 -0.25600000 -3.06443205e-03 -0 0 4.13 -60 0 -0.51200000 -9.79478785e-01 -0 0 4.13 -61 0 -1.00000000 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3.14914005e-02 -0 0 4.13 -57 0 -0.06400000 -7.12276128e-02 -0 0 4.13 -58 0 -0.12800000 8.17051311e-02 -0 0 4.13 -59 0 -0.25600000 -4.00161028e-01 -0 0 4.13 -60 0 -0.51200000 4.90993495e-02 -0 0 4.13 -61 0 -1.00000000 3.34427427e+00 -0 0 4.13 -62 0 -2.00000000 -4.53553877e+01 -0 0 4.13 -63 0 -3.00000000 4.46743588e+02 -0 0 4.13 -64 0 -4.00000000 -2.80386091e+03 -0 0 4.13 -65 0 -5.00000000 1.12867183e+04 -0 0 4.13 -66 0 -6.00000000 -2.94905317e+04 -0 0 4.13 -67 0 -7.00000000 4.97562433e+04 -0 0 4.13 -68 0 -8.00000000 -5.23401381e+04 -0 0 4.13 -69 0 -9.00000000 3.12638496e+04 -0 0 4.13 -70 0 -10.00000000 -8.11656106e+03 -0 0 4.13 -71 0 -20.00000000 5.86948044e+01 -0 0 4.13 -72 0 -30.00000000 -3.17887292e+01 -0 0 4.13 -73 0 -40.00000000 1.82677664e+01 -0 0 4.13 -74 0 -50.00000000 -5.40653729e+00 -0 0 4.13 -75 0 -100.00000000 1.02876596e-01 -0 0 4.13 diff --git a/test/HCN.e+.gribakin.py b/test/HCN.e+.gribakin.py index 0762e19c..9676d918 100644 --- a/test/HCN.e+.gribakin.py +++ b/test/HCN.e+.gribakin.py @@ -16,8 +16,8 @@ # Reference values refValues = { - "HF energy" : [-92.903413346616,1E-7], - "KT 1" : [-0.0016701317,1E-6] + "HF energy" : [-92.9034152787,1E-7], + "KT 1" : [-0.0016720654,1E-6] } testValues = dict(refValues) #copy diff --git a/test/HCN.e+.gribakin.uhf.py b/test/HCN.e+.gribakin.uhf.py index 88c878d3..b09b4ba6 100644 --- a/test/HCN.e+.gribakin.uhf.py +++ b/test/HCN.e+.gribakin.uhf.py @@ -16,8 +16,8 @@ # Reference values refValues = { - "HF energy" : [-92.903413350633,1E-7], - "KT 1" : [-0.0016701915,1E-6] + "HF energy" : [-92.9034152806,1E-7], + "KT 1" : [-0.0016721214,1E-6] } testValues = dict(refValues) #copy From c7dc34d2f5a3ed53518f7da2ef0626fa7ae2de60 Mon Sep 17 00:00:00 2001 From: jacharrym Date: Mon, 12 Feb 2024 15:18:36 +0100 Subject: [PATCH 2/2] Undo the binary name change --- Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Makefile b/Makefile index f9bd4686..42148954 100644 --- a/Makefile +++ b/Makefile @@ -31,7 +31,7 @@ install:: bin/lowdin bin/lowdin.x cp -rf $(TOPDIR)/bin/*.x $(PREFIX)/.lowdin2/bin cp -rf $(TOPDIR)/bin/lowdin $(TOPDIR) $(SED) -i 's|PREFIX|$(PREFIX)|g' $(TOPDIR)/lowdin - cp -rf $(TOPDIR)/lowdin $(PREFIX)/openlowdin + cp -rf $(TOPDIR)/lowdin $(PREFIX)/lowdin2 rm -rf $(TOPDIR)/lowdin rm -rf $(TOPDIR)/lowdinvars.sh