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Solving embedding calculation issue (#105).
Added tests for Erkale localization, reading fchk files (for issue #103) and the WF-in-DFT method I implemented in my PhD thesis.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,46 @@ | ||
| SYSTEM_DESCRIPTION='C2OPs-TZ.geom' | ||
| GEOMETRY | ||
| e-[C] STO-3G 1.35434340389923 0.55988211198946 0.05525260812571 | ||
| e-[H] STO-3G 2.45225753052674 -0.98466341806837 1.07188979363580 | ||
| e-[C] STO-3G 2.63375141553823 -0.31899480577184 0.15987177742197 | ||
| e-[H] STO-3G 2.54816069399926 -1.05872534257274 -0.70810872288146 | ||
| e-[O] AUG-CC-PVDZ 3.78583048843762 0.37815496854981 0.19288336791534 addParticles=1 fragmentNumber=1 | ||
| e-[H] STO-3G 1.39075957854909 1.17998258883901 -0.86139956877665 | ||
| e-[H] STO-3G 1.29803871966429 1.25456719019296 0.91570797583479 | ||
| e-[H] STO-3G 0.41993816938556 -0.04623329315828 0.03157276872451 | ||
| E+ PSX-DZ 3.78583048843762 0.37815496854981 0.19288336791534 fragmentNumber=1 | ||
| C dirac 1.35434340389923 0.55988211198946 0.05525260812571 | ||
| H dirac 2.45225753052674 -0.98466341806837 1.07188979363580 | ||
| C dirac 2.63375141553823 -0.31899480577184 0.15987177742197 | ||
| H dirac 2.54816069399926 -1.05872534257274 -0.70810872288146 | ||
| O dirac 3.78583048843762 0.37815496854981 0.19288336791534 | ||
| H dirac 1.39075957854909 1.17998258883901 -0.86139956877665 | ||
| H dirac 1.29803871966429 1.25456719019296 0.91570797583479 | ||
| H dirac 0.41993816938556 -0.04623329315828 0.03157276872451 | ||
| END GEOMETRY | ||
|
|
||
| TASKS | ||
| propagatorTheoryCorrection = 2 | ||
| mollerPlessetCorrection = 2 | ||
| configurationInteractionLevel = "CISD" | ||
| subsystemEmbedding=.T. | ||
| method = "UKS" | ||
| END TASKS | ||
|
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||
| CONTROL | ||
| electronExchangeCorrelationFunctional="B3LYP" | ||
| subsystemBasisThreshold=0.001 | ||
| subsystemOrbitalThreshold=0.2 | ||
| erkaleLocalizationMethod="IAO" | ||
| forceClosedShell=.T. | ||
| readCoefficients=.F. | ||
| localizeOrbitals=.T. | ||
| totalEnergyTolerance=1E-10 | ||
| scfGlobalMaxIterations=1000 | ||
| integralsTransformationMethod = "C" | ||
| ionizeMO=1 | ||
| ionizeSpecies = "POSITRON" | ||
| ptJustOneOrbital=T | ||
| mpFrozenCoreBoundary=1 | ||
| CIdiagonalizationMethod = "JADAMILU" | ||
| END CONTROL |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,76 @@ | ||
| #!/usr/bin/env python | ||
| from __future__ import print_function | ||
| import os | ||
| import sys | ||
| from colorstring import * | ||
|
|
||
| if len(sys.argv)==2: | ||
| lowdinbin = sys.argv[1] | ||
| else: | ||
| lowdinbin = "lowdin2" | ||
|
|
||
| testName = sys.argv[0][:-3] | ||
| inputName = testName + ".lowdin" | ||
| outputName = testName + ".out" | ||
|
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||
| # Reference values and tolerance | ||
|
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||
| refValues = { | ||
| "HF energy" : [-153.536301213424,1E-6], | ||
| "Embedded HF energy" : [-153.118946505217,1E-6], | ||
| "Embedded CISD" : [-153.310526831872,1E-6], | ||
| "Embedded MP2" : [-153.352174869549,1E-6], | ||
| "Embedded P2 H_1" : [-5.328000,1E-3] | ||
| } | ||
|
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| testValues = dict(refValues) #copy | ||
| for value in testValues: #reset | ||
| testValues[value] = 0 #reset | ||
|
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| # Run calculation | ||
|
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| status = os.system(lowdinbin + " -i " + inputName) | ||
|
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||
| if status: | ||
| print(testName + str_red(" ... NOT OK")) | ||
| sys.exit(1) | ||
|
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| output = open(outputName, "r") | ||
| outputRead = output.readlines() | ||
|
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| # Values | ||
| flag=1 | ||
| for i in range(0,len(outputRead)): | ||
| line = outputRead[i] | ||
| if "TOTAL ENERGY =" in line and flag==1: | ||
| testValues["HF energy"] = float(line.split()[3]) | ||
| flag=2 | ||
| continue | ||
| if "TOTAL ENERGY =" in line and flag==2: | ||
| testValues["Embedded HF energy"] = float(line.split()[3]) | ||
| flag=3 | ||
| continue | ||
| if "STATE: 1 ENERGY =" in line: | ||
| testValues["Embedded CISD"] = float(line.split()[4]) | ||
| if "E(MP2) =" in line: | ||
| testValues["Embedded MP2"] = float(line.split()[2]) | ||
| if "Optimized second order pole:" in line: | ||
| testValues["Embedded P2 H_1"] = float(line.split()[4]) | ||
|
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| passTest = True | ||
|
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| for value in refValues: | ||
| diffValue = abs(refValues[value][0] - testValues[value]) | ||
| if ( diffValue <= refValues[value][1] ): | ||
| passTest = passTest * True | ||
| else : | ||
| passTest = passTest * False | ||
| print("%s %.8f %.8f %.2e" % ( value, refValues[value][0], testValues[value], diffValue)) | ||
|
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||
| if passTest : | ||
| print(testName + str_green(" ... OK")) | ||
| else: | ||
| print(testName + str_red(" ... NOT OK")) | ||
| sys.exit(1) | ||
|
|
||
| output.close() |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,39 @@ | ||
| SYSTEM_DESCRIPTION='glicina con postiron' | ||
|
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||
| GEOMETRY | ||
| e-(N) 6-311G 0.92914 0.65159 0.25796 | ||
| e-(C) 6-311G 0.08973 -0.44202 0.82116 | ||
| e-(C) 6-311G 0.09416 -0.39610 2.35537 | ||
| e-(O) 6-311G 0.79215 0.47431 2.87347 | ||
| e-(O) 6-311G -0.60778 -1.24843 2.89495 | ||
| e-(H) 6-311G 1.89448 0.53627 0.52036 | ||
| e-(H) 6-311G 0.48806 -1.38246 0.47040 | ||
| e-(H) 6-311G -0.91478 -0.32058 0.44545 | ||
| e+ PSX-TZ -0.60778 -1.24843 2.89495 | ||
| N dirac 0.92914 0.65159 0.25796 | ||
| C dirac 0.08973 -0.44202 0.82116 | ||
| C dirac 0.09416 -0.39610 2.35537 | ||
| O dirac 0.79215 0.47431 2.87347 | ||
| O dirac -0.60778 -1.24843 2.89495 | ||
| H dirac 1.89448 0.53627 0.52036 | ||
| H dirac 0.48806 -1.38246 0.47040 | ||
| H dirac -0.91478 -0.32058 0.44545 | ||
| END GEOMETRY | ||
|
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| TASKS | ||
| method = "RHF" | ||
| END TASKS | ||
|
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| CONTROL | ||
| readCoefficients=F | ||
| localizeOrbitals=.T. | ||
| erkaleLocalizationMethod="MU" | ||
| END CONTROL | ||
|
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| OUTPUTS | ||
| moldenFile | ||
| END OUTPUTS | ||
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