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+ +#X-X 2 particle potential from He2C60-Ih +O-HEB3HEB3 +25 +0 0 + 10.000000000000 16.533492358000 +0.0 0.0 0.0 +1 0 + 7.498942093300 -6.924850494800 +0.0 0.0 0.0 +2 0 + 5.623413251900 5.780268985500 +0.0 0.0 0.0 +3 0 + 4.216965034300 1.957403910100 +0.0 0.0 0.0 +4 0 + 3.162277660200 -5.166130478700 +0.0 0.0 0.0 +5 0 + 2.371373705700 -5.453338614800 +0.0 0.0 0.0 +6 0 + 1.778279410000 14.041332271000 +0.0 0.0 0.0 +7 0 + 1.333521432200 -8.195941750800 +0.0 0.0 0.0 +8 0 + 1.000000000000 2.661365964600 +0.0 0.0 0.0 +9 0 + 0.749894209330 0.363831061610 +0.0 0.0 0.0 +10 0 + 0.562341325190 0.287533316820 +0.0 0.0 0.0 +11 0 + 0.421696503430 0.026387463695 +0.0 0.0 0.0 +12 0 + 0.316227766020 0.150974095830 +0.0 0.0 0.0 +13 0 + 0.237137370570 0.000269261787 +0.0 0.0 0.0 +14 0 + 0.177827941000 0.000024735421 +0.0 0.0 0.0 +15 0 + 0.133352143220 0.000083165507 +0.0 0.0 0.0 +16 0 + 0.100000000000 0.000021928109 +0.0 0.0 0.0 +17 0 + 0.074989420933 -0.000014214509 +0.0 0.0 0.0 +18 0 + 0.056234132519 -0.000232263517 +0.0 0.0 0.0 +19 0 + 0.042169650343 -0.000003439242 +0.0 0.0 0.0 +20 0 + 0.031622776602 0.000000029184 +0.0 0.0 0.0 +21 0 + 0.023713737057 0.000000002147 +0.0 0.0 0.0 +22 0 + 0.017782794100 -0.000000000022 +0.0 0.0 0.0 +23 0 + 0.013335214322 0.000000000164 +0.0 0.0 0.0 +24 0 + 0.010000000000 -0.000000000048 +0.0 0.0 0.0 + +#X-X 2 particle potential from He2C60-Ih +O-HES3HES3 +25 +0 0 + 10.000000000000 16.533492358000 +0.0 0.0 0.0 +1 0 + 7.498942093300 -6.924850494800 +0.0 0.0 0.0 +2 0 + 5.623413251900 5.780268985500 +0.0 0.0 0.0 +3 0 + 4.216965034300 1.957403910100 +0.0 0.0 0.0 +4 0 + 3.162277660200 -5.166130478700 +0.0 0.0 0.0 +5 0 + 2.371373705700 -5.453338614800 +0.0 0.0 0.0 +6 0 + 1.778279410000 14.041332271000 +0.0 0.0 0.0 +7 0 + 1.333521432200 -8.195941750800 +0.0 0.0 0.0 +8 0 + 1.000000000000 2.661365964600 +0.0 0.0 0.0 +9 0 + 0.749894209330 0.363831061610 +0.0 0.0 0.0 +10 0 + 0.562341325190 0.287533316820 +0.0 0.0 0.0 +11 0 + 0.421696503430 0.026387463695 +0.0 0.0 0.0 +12 0 + 0.316227766020 0.150974095830 +0.0 0.0 0.0 +13 0 + 0.237137370570 0.000269261787 +0.0 0.0 0.0 +14 0 + 0.177827941000 0.000024735421 +0.0 0.0 0.0 +15 0 + 0.133352143220 0.000083165507 +0.0 0.0 0.0 +16 0 + 0.100000000000 0.000021928109 +0.0 0.0 0.0 +17 0 + 0.074989420933 -0.000014214509 +0.0 0.0 0.0 +18 0 + 0.056234132519 -0.000232263517 +0.0 0.0 0.0 +19 0 + 0.042169650343 -0.000003439242 +0.0 0.0 0.0 +20 0 + 0.031622776602 0.000000029184 +0.0 0.0 0.0 +21 0 + 0.023713737057 0.000000002147 +0.0 0.0 0.0 +22 0 + 0.017782794100 -0.000000000022 +0.0 0.0 0.0 +23 0 + 0.013335214322 0.000000000164 +0.0 0.0 0.0 +24 0 + 0.010000000000 -0.000000000048 +0.0 0.0 0.0 + diff --git a/src/NOCI/NonOrthogonalCI.f90 b/src/NOCI/NonOrthogonalCI.f90 index f73e96c..87d0b39 100644 --- a/src/NOCI/NonOrthogonalCI.f90 +++ b/src/NOCI/NonOrthogonalCI.f90 @@ -1,5 +1,5 @@ !****************************************************************************** -!! This code is part of LOWDIN Quantum chemistry package +!! This code is part of LOWDIN Quantum chemistry package !! !! this program has been developed under direction of: !! @@ -42,6 +42,7 @@ module NonOrthogonalCI_ use Libint2Interface_ use MultiSCF_ use WaveFunction_ + use String_ use omp_lib implicit none @@ -280,8 +281,6 @@ subroutine NonOrthogonalCI_displaceGeometries(this) !Apply the transformation given by transformationCounter to each center, the result is saved in molecularSystemInstance call NonOrthogonalCI_transformCoordinates(this,transformationCounter(1:this%numberOfTransformedCenters),originalMolecularSystem,displacedMolecularSystem,skip) - write(displacedMolecularSystem%description, '(10I6)') transformationCounter(:) - call MolecularSystem_showCartesianMatrix(displacedMolecularSystem,unit=coordsUnit) !Classify the system according to its distance matrix (symmetry) @@ -351,12 +350,12 @@ subroutine NonOrthogonalCI_displaceGeometries(this) " geometries outside the ellipsoids area" if(this%numberOfPPdistanceRejectedSystems .gt. 0) & - write (*,'(A10,I10,A,F18.12,A,F18.12)') "Rejected ", this%numberOfPPdistanceRejectedSystems, & + write (*,'(A10,I10,A,ES18.8,A,ES18.8)') "Rejected ", this%numberOfPPdistanceRejectedSystems, & " geometries with separation between same charge basis sets smaller than", CONTROL_instance%CONFIGURATION_MIN_PP_DISTANCE, & " or larger than", CONTROL_instance%CONFIGURATION_MAX_PP_DISTANCE if(this%numberOfNPdistanceRejectedSystems .gt. 0) & - write (*,'(A10,I10,A,F18.12)') "Rejected ", this%numberOfNPdistanceRejectedSystems, & + write (*,'(A10,I10,A,ES18.8)') "Rejected ", this%numberOfNPdistanceRejectedSystems, & " geometries with separation between positive and negative basis sets larger than", CONTROL_instance%CONFIGURATION_MAX_NP_DISTANCE if(this%numberOfEquivalentSystems .gt. 0) & @@ -481,14 +480,16 @@ subroutine NonOrthogonalCI_transformCoordinates(this,transformationCounter,origi integer :: center, displacementId real(8),allocatable :: X(:), Y(:), Z(:), W(:) integer :: i,j,k,p,q,mu + character(200) :: description skip=.false. call MolecularSystem_copyConstructor(displacedMolecularSystem, originalMolecularSystem) - - displacedMolecularSystem%description="" - do i=1,this%numberOfTransformedCenters - write(MolecularSystem_instance%description, '(A,I6)') trim(originalMolecularSystem%description), transformationCounter(i) + + write(displacedMolecularSystem%description, '(I10)') transformationCounter(1) + do i=2,this%numberOfTransformedCenters + write(description, '(A)') adjustl(adjustr(displacedMolecularSystem%description)//"-"//adjustl(String_convertIntegerToString(transformationCounter(i)))) + displacedMolecularSystem%description=trim(description) end do particleManager_instance => displacedMolecularSystem%allParticles @@ -917,7 +918,7 @@ subroutine NonOrthogonalCI_runHFs(this) write (coordsUnit,'(A10,I10,A10,ES20.12,A20,ES20.12)') "Geometry ", sysI, "Energy", this%configurationHamiltonianMatrix%values(sysI,sysI), & "Correlation energy", this%configurationCorrelationEnergies%values(sysI) call MolecularSystem_showCartesianMatrix(MolecularSystem_instance,unit=coordsUnit) - print *, "" + if (this%numberOfDisplacedSystems .le. this%printMatrixThreshold) then write (*,'(A10,I10,A10,ES20.12,A20,ES20.12)') "Geometry ", sysI, "Energy", this%configurationHamiltonianMatrix%values(sysI,sysI), & "Correlation energy", this%configurationCorrelationEnergies%values(sysI) diff --git a/src/scf/MultiSCF.f90 b/src/scf/MultiSCF.f90 index 6de7a48..ce04b33 100644 --- a/src/scf/MultiSCF.f90 +++ b/src/scf/MultiSCF.f90 @@ -731,7 +731,7 @@ subroutine MultiSCF_solveHartreeFockRoothan(this,wfObjects,libint2Objects) end if if(MultiSCF_getNumberOfIterations(this) .ge. CONTROL_instance%SCF_GLOBAL_MAX_ITERATIONS) then - write(*,"(A,I4,A)") "The number of Iterations was exceded, the convergence had failed after", MultiSCF_getNumberOfIterations(this), "global iterations" + write(convergenceMessage,"(A,I4,A)") "The number of Iterations was exceded, the convergence had failed after", MultiSCF_getNumberOfIterations(this), "global iterations" GLOBAL_SCF_CONTINUE=.false. end if diff --git a/test/He2-C60potential-NOCI.lowdin b/test/He2-C60potential-NOCI.lowdin new file mode 100644 index 0000000..c06d737 --- /dev/null +++ b/test/He2-C60potential-NOCI.lowdin @@ -0,0 +1,34 @@ +SYSTEM_DESCRIPTION='H' + +GEOMETRY +N0 dirac 0.0 0.0 0.0 rotationPoint=1 +HEA3 HE2-1S 1.818207 0.0 -0.347193 rotateAround=1 +HEB3 HE2-1S -1.818207 0.0 0.347193 rotateAround=1 +END GEOMETRY + +TASKS + method = "UHF" + nonOrthogonalConfigurationInteraction=.T. +END TASKS + +CONTROL + units="BOHRS" + rotationalScanGrid=110 + integralStorage="DIRECT" + readCoefficients=.F. + totalEnergyTolerance=1E-10 + scfGlobalMaxIterations=2000 + configurationMinPPDistance=3.7 + numberOfCIstates=110 +END CONTROL + +EXTERPOTENTIAL + HEA3 HE2C60-IH-1P + HEB3 HE2C60-IH-1P +END EXTERPOTENTIAL + +INTERPOTENTIAL + HEA3 HEA3 HE2C60-IH-2P + HEA3 HEB3 HE2C60-IH-2P + HEB3 HEB3 HE2C60-IH-2P +END INTERPOTENTIAL diff --git a/test/He2-C60potential-NOCI.py b/test/He2-C60potential-NOCI.py new file mode 100644 index 0000000..4a5df89 --- /dev/null +++ b/test/He2-C60potential-NOCI.py @@ -0,0 +1,65 @@ +#!/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" + +# Reference values and tolerance + +refValues = { +"HF energy" : [0.008213298877,1E-8], +"NOCI 1" : [0.007629269049,1E-8], +"NOCI 2" : [0.007658047003,1E-8] +} + +testValues = dict(refValues) #copy +for value in testValues: #reset + testValues[value] = 0 #reset + +# Run calculation + +status = os.system(lowdinbin + " -i " + inputName) + +if status: + print(testName + str_red(" ... NOT OK")) + sys.exit(1) + +output = open(outputName, "r") +outputRead = output.readlines() + +# Values +for i in range(0,len(outputRead)): + line = outputRead[i] + if "TOTAL ENERGY =" in line: + testValues["HF energy"] = float(line.split()[3]) + if "STATE: 1 ENERGY =" in line: + testValues["NOCI 1"] = float(line.split()[4]) + if "STATE: 2 ENERGY =" in line: + testValues["NOCI 2"] = float(line.split()[4]) + +passTest = True + +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)) + +if passTest : + print(testName + str_green(" ... OK")) +else: + print(testName + str_red(" ... NOT OK")) + sys.exit(1) + +output.close() diff --git a/test/He3-C60potential-NOCI.lowdin b/test/He3-C60potential-NOCI.lowdin new file mode 100644 index 0000000..16870c5 --- /dev/null +++ b/test/He3-C60potential-NOCI.lowdin @@ -0,0 +1,34 @@ +SYSTEM_DESCRIPTION='H' + +GEOMETRY +N0 dirac 0.0 0.0 0.0 rotationPoint=1 +HEA3 HE2-1S 2.159 0.0 0.0 rotateAround=1 +HEA3 HE2-1S 0.0 2.159 0.0 rotateAround=1 +HEB3 HE2-1S 0.0 0.0 2.159 rotateAround=1 +END GEOMETRY + +TASKS + method = "UHF" + nonOrthogonalConfigurationInteraction=.T. +END TASKS + +CONTROL + units="BOHRS" + integralStorage="MEMORY" + rotationalScanGrid=50 + configurationMinPPDistance=3.7 + configurationMaxPPDistance=3.8 + numberOfCIstates=10 +END CONTROL + +EXTERPOTENTIAL + HEA3 HE2C60-IH-1P + HEB3 HE2C60-IH-1P +END EXTERPOTENTIAL + +INTERPOTENTIAL + HEA3 HEA3 HE2C60-IH-2P + HEA3 HEB3 HE2C60-IH-2P + HEB3 HEB3 HE2C60-IH-2P +END INTERPOTENTIAL + diff --git a/test/He3-C60potential-NOCI.py b/test/He3-C60potential-NOCI.py new file mode 100644 index 0000000..402e3e2 --- /dev/null +++ b/test/He3-C60potential-NOCI.py @@ -0,0 +1,62 @@ +#!/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" + +# Reference values and tolerance + +refValues = { +"HF energy" : [0.056776343971,1E-8], +"NOCI 1" : [0.024387687464,1E-8] +} + +testValues = dict(refValues) #copy +for value in testValues: #reset + testValues[value] = 0 #reset + +# Run calculation + +status = os.system(lowdinbin + " -i " + inputName) + +if status: + print(testName + str_red(" ... NOT OK")) + sys.exit(1) + +output = open(outputName, "r") +outputRead = output.readlines() + +# Values +for i in range(0,len(outputRead)): + line = outputRead[i] + if "TOTAL ENERGY =" in line: + testValues["HF energy"] = float(line.split()[3]) + if "STATE: 1 ENERGY =" in line: + testValues["NOCI 1"] = float(line.split()[4]) + +passTest = True + +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)) + +if passTest : + print(testName + str_green(" ... OK")) +else: + print(testName + str_red(" ... NOT OK")) + sys.exit(1) + +output.close()