mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
sph ready
This commit is contained in:
parent
f345b8e2be
commit
ce7d0118ab
11
GoSph
11
GoSph
@ -9,9 +9,10 @@ if [ $# = 2 ]
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then
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cp examples/molecule.Sph_"$1" input/molecule
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cp examples/basis.Sph.Ylm"$2" input/basis
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cp ~/Integrals/QuAcK_Sph/Sph_ERI_"$2".dat int/ERI.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Kin_"$2".dat int/Kin.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Nuc_"$2".dat int/Nuc.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Ov_"$2".dat int/Ov.dat
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./bin/QuAcK
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cp ~/Integrals/QuAcK_Sph/Sph_ERI_"$2".dat ~/Integrals/QuAcK_Sph/ERI.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Kin_"$2".dat ~/Integrals/QuAcK_Sph/Kin.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Nuc_"$2".dat ~/Integrals/QuAcK_Sph/Nuc.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Ov_"$2".dat ~/Integrals/QuAcK_Sph/Ov.dat
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./bin/QuAcK | tee sph.out
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./extract_sph.sh sph.out
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fi
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106
extract_sph.sh
106
extract_sph.sh
@ -1,86 +1,64 @@
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#! /bin/bash
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for i in *.out
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do
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INPUT=$1
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echo
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echo '***********************'
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echo '*** ' $i ' ***'
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echo '***********************'
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echo '******************************************'
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echo '*** Extracting information of' $INPUT ' ***'
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echo '******************************************'
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echo
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echo
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echo '--- HF information ---'
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echo
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grep "Hartree-Fock energy" $i
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grep "HF HOMO energy (eV):" $i
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grep "HF LUMO energy (eV):" $i
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grep "HF HOMO-LUMO gap (eV):" $i
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echo '*** WFT information ***'
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grep "MP2 correlation energy" $INPUT
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grep "Ec(MP2) =" $INPUT
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grep "Ec(CCSD) =" $INPUT
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grep "Ec(CCSD(T)) =" $INPUT
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echo
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echo '--- WFT information ---'
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echo
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echo '*** Gap information: HF, G0F2, GF2, G0W0 & evGW ***'
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HF=`grep "HF HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
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G0F2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | head -1 | cut -f2 -d":"`
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GF2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
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G0W0=`grep "G0W0 HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
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evGW=`grep "evGW HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
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grep "Ec(MP2) =" $i
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grep "Ec(CCSD) =" $i
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grep "Ec(CCSD(T)) =" $i
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echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW
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echo
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echo '--- CIS excitation energy (singlet & triplet) ---'
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echo
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grep "| 1 |" $i | head -1 | cut -f4 -d"|"
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grep "| 1 |" $i | head -2 | cut -f4 -d"|" | tail -1
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echo '*** Ec@G0W0 information: RPA, GM, BSE1 & BSE3 ***'
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RPA_G0W0=`grep "RPA@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
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GM_G0W0=`grep "GM@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
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BSE1_G0W0=`grep "BSE@G0W0 correlation energy (singlet)" $INPUT| cut -f2 -d"="`
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BSE3_G0W0=`grep "BSE@G0W0 correlation energy (triplet)" $INPUT| cut -f2 -d"="`
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echo -e "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0
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echo
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echo '--- TDHF excitation energy (singlet & triplet) ---'
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echo
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grep "| 1 |" $i | head -3 | cut -f4 -d"|" | tail -1
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grep "| 1 |" $i | head -4 | cut -f4 -d"|" | tail -1
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echo '*** Ec@evGW information: RPA, GM, BSE1 & BSE3 ***'
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RPA_evGW=`grep "RPA@evGW correlation energy =" $INPUT | tail -1| cut -f2 -d"="`
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GM_evGW=`grep "GM@evGW correlation energy =" $INPUT | tail -1 | cut -f2 -d"="`
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BSE1_evGW=`grep "BSE@evGW correlation energy (singlet)" $INPUT | cut -f2 -d"="`
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BSE3_evGW=`grep "BSE@evGW correlation energy (triplet)" $INPUT | cut -f2 -d"="`
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echo -e "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW
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echo
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echo '--- GF2 information ---'
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echo
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grep "GF2 HOMO energy (eV):" $i | tail -1
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grep "GF2 LUMO energy (eV):" $i | tail -1
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grep "GF2 HOMO-LUMO gap (eV):" $i | tail -1
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echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
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CIS1=`grep "| 1 |" $INPUT | head -1 | cut -f4 -d"|"`
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CIS3=`grep "| 1 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
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TDHF1=`grep "| 1 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
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TDHF3=`grep "| 1 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
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echo -e "\t" $CIS1 "\t" $CIS3 "\t" $TDHF1 "\t" $TDHF3
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echo
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echo '--- G0W0 information ---'
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echo
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grep "G0W0 HOMO energy (eV):" $i
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grep "G0W0 LUMO energy (eV):" $i
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grep "G0W0 HOMO-LUMO gap (eV):" $i
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grep "G0W0 RPA total energy =" $i
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grep "G0W0 GM total energy =" $i
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echo
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echo '--- BSE@G0W0 excitation energy (singlet & triplet) ---'
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echo
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grep "| 1 |" $i | head -6 | cut -f4 -d"|" | tail -1
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grep "| 1 |" $i | head -7 | cut -f4 -d"|" | tail -1
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echo
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echo '--- evGW information ---'
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echo
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grep "evGW HOMO energy (eV):" $i | tail -1
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grep "evGW LUMO energy (eV):" $i | tail -1
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grep "evGW HOMO-LUMO gap (eV):" $i | tail -1
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grep "evGW RPA total energy =" $i | tail -1
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grep "evGW GM total energy =" $i | tail -1
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echo
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echo '--- BSE@evGW excitation energy (singlet & triplet) ---'
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echo
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grep "| 1 |" $i | tail -2 | head -1 | cut -f4 -d"|"
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grep "| 1 |" $i | tail -1 | cut -f4 -d"|"
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echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***'
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G0W01=`grep "| 1 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
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G0W03=`grep "| 1 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
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evGW1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
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evGW3=`grep "| 1 |" $INPUT | tail -1 | cut -f4 -d"|"`
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echo -e "\t" $G0W01 "\t" $G0W03 "\t" $evGW1 "\t" $evGW3
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echo
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echo '*** DONE ***'
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echo
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done
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40
input/basis
40
input/basis
@ -1,42 +1,4 @@
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1 100
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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1 81
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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@ -1,14 +1,14 @@
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# RHF UHF MOM
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T F F
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# MP2 MP3 MP2-F12
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F F F
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T F F
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# CCD CCSD CCSD(T)
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F F F
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# CIS TDHF ADC
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F F F
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T T F
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# GF2 GF3
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F F
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T F
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# G0W0 evGW qsGW
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T F F
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T T F
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# MCMP2
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F
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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1 9 9 0 0
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1 16 16 0 0
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# Znuc x y z
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X 0.0 0.0 0.0
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@ -7,8 +7,8 @@
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# CIS/TDHF: singlet triplet
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T T
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 5 3
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64 0.00001 T 10 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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64 0.00001 T 3 F F T F F F F
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64 0.00001 T 10 F F T F F F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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10
run_sph.sh
10
run_sph.sh
@ -1,8 +1,8 @@
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#! /bin/bash
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Lmin=0
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Lmax=0
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Mmax=9
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Lmin=1
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Lmax=1
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Mmax=10
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rs=$1
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if [ $# != 1 ]
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@ -30,8 +30,8 @@ else
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nb=$(bc -l <<< "(($M+1)*($M+1))")
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echo "Number of basis functions = " $nb
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echo -e "# rs \n" $rs > input/sph
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./GoSph $ne $M > Sph_${ne}_${nb}.out
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grep "Total CPU time for QuAcK =" Sph_${ne}_${nb}.out
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./GoSph $ne $M > out/Sph_${ne}_${nb}.out
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grep "Total CPU time for QuAcK =" out/Sph_${ne}_${nb}.out
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done
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@ -1,5 +1,5 @@
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subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
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! Perform G0W0 calculation
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@ -20,8 +20,8 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: H(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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@ -30,7 +30,6 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcGM
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Omega(:,:)
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@ -65,23 +64,19 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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! Memory allocation
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allocate(H(nBas,nBas),SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin), &
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allocate(SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin), &
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rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
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! Compute Hartree Hamiltonian in the MO basis
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call Hartree_matrix_MO_basis(nBas,cHF,PHF,Hc,ERI_AO_basis,H)
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! Compute linear response
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, &
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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! Compute correlation part of the self-energy
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call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
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if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rhox(:,:,:,ispin))
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call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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@ -122,7 +117,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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ispin = 1
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EcBSE(ispin) = 0d0
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, &
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
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rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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@ -135,11 +130,11 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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ispin = 2
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EcBSE(ispin) = 0d0
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, &
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, &
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
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rho(:,:,:,1),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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@ -3,11 +3,15 @@ BDIR =../../bin
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ODIR = obj
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OODIR = ../IntPak/obj
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SDIR =.
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FC = gfortran -I$(IDIR)
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FC = gfortran -I$(IDIR) -Wall -g -Wno-unused -Wno-unused-dummy-argument
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ifeq ($(DEBUG),1)
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FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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else
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FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
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FFLAGS = -O3
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endif
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ifeq ($(PROFIL),1)
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FC += -p -fno-inline
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endif
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LIBS = ~/Dropbox/quack/lib/*.a
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@ -32,5 +36,8 @@ debug:
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DEBUG=1 make $(BDIR)/QuAcK
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#DEBUG=1 make clean $(BDIR)/QuAcK
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profil:
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PROFIL=1 make $(BDIR)/QuAcK
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clean:
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rm -f $(ODIR)/*.o $(BDIR)/QuAcK $(BDIR)/debug
|
||||
|
||||
@ -3,6 +3,7 @@ program QuAcK
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
logical :: doSph
|
||||
logical :: doRHF,doUHF,doMOM
|
||||
logical :: doMP2,doMP3,doMP2F12
|
||||
logical :: doCCD,doCCSD,doCCSDT
|
||||
@ -27,13 +28,15 @@ program QuAcK
|
||||
integer :: TrialType
|
||||
double precision,allocatable :: cTrial(:),gradient(:),hessian(:,:)
|
||||
|
||||
double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),X(:,:)
|
||||
double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),H(:,:),X(:,:)
|
||||
double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:)
|
||||
double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
|
||||
|
||||
double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
|
||||
double precision :: start_int ,end_int ,t_int
|
||||
double precision :: start_HF ,end_HF ,t_HF
|
||||
double precision :: start_MOM ,end_MOM ,t_MOM
|
||||
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
|
||||
double precision :: start_CCD ,end_CCD ,t_CCD
|
||||
double precision :: start_CCSD ,end_CCSD ,t_CCSD
|
||||
double precision :: start_CIS ,end_CIS ,t_CIS
|
||||
@ -85,6 +88,10 @@ program QuAcK
|
||||
write(*,*) '******************************************************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Spherium calculation?
|
||||
|
||||
doSph = .true.
|
||||
|
||||
call cpu_time(start_QuAcK)
|
||||
|
||||
! Which calculations do you want to do?
|
||||
@ -162,13 +169,30 @@ program QuAcK
|
||||
|
||||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas),PHF(nBas,nBas,nspin), &
|
||||
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas), &
|
||||
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas),PHF(nBas,nBas,nspin), &
|
||||
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas), &
|
||||
ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas))
|
||||
|
||||
! Read integrals
|
||||
|
||||
call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
|
||||
call cpu_time(start_int)
|
||||
|
||||
if(doSph) then
|
||||
|
||||
call read_integrals_sph(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
|
||||
|
||||
else
|
||||
|
||||
call read_integrals(nEl(:),nBas,S,T,V,Hc,ERI_AO_basis)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_int)
|
||||
|
||||
t_int = end_int - start_int
|
||||
write(*,*)
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for reading integrals = ',t_int,' seconds'
|
||||
write(*,*)
|
||||
|
||||
! Compute orthogonalization matrix
|
||||
|
||||
@ -185,7 +209,7 @@ program QuAcK
|
||||
call cpu_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RHF = ',t_HF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
@ -227,9 +251,29 @@ program QuAcK
|
||||
! AO to MO integral transform for post-HF methods
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
|
||||
ERI_MO_basis = ERI_AO_basis
|
||||
print*,'!!! MO = AO !!!'
|
||||
! Compute Hartree Hamiltonian in the MO basis
|
||||
|
||||
call Hartree_matrix_MO_basis(nBas,cHF,PHF,Hc,ERI_AO_basis,H)
|
||||
|
||||
call cpu_time(start_AOtoMO)
|
||||
|
||||
if(doSph) then
|
||||
|
||||
ERI_MO_basis = ERI_AO_basis
|
||||
print*,'!!! MO = AO !!!'
|
||||
deallocate(ERI_AO_basis)
|
||||
|
||||
else
|
||||
|
||||
call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_AOtoMO)
|
||||
|
||||
t_AOtoMO = end_AOtoMO - start_AOtoMO
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute MP2 energy
|
||||
@ -326,8 +370,7 @@ program QuAcK
|
||||
if(doCIS) then
|
||||
|
||||
call cpu_time(start_CIS)
|
||||
call CIS(singlet_manifold,triplet_manifold, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
|
||||
call CIS(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
|
||||
call cpu_time(end_CIS)
|
||||
|
||||
t_CIS = end_CIS - start_CIS
|
||||
@ -410,7 +453,7 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_G0W0)
|
||||
call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_G0W0)
|
||||
|
||||
t_G0W0 = end_G0W0 - start_G0W0
|
||||
@ -427,7 +470,7 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_evGW)
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize, &
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_evGW)
|
||||
|
||||
t_evGW = end_evGW - start_evGW
|
||||
@ -445,7 +488,7 @@ program QuAcK
|
||||
call cpu_time(start_qsGW)
|
||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
|
||||
call cpu_time(end_qsGW)
|
||||
|
||||
t_qsGW = end_qsGW - start_qsGW
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
@ -28,7 +28,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: eG0W0(nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: H(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
@ -49,7 +49,6 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
double precision,allocatable :: eGW(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: Z(:)
|
||||
double precision,allocatable :: H(:,:)
|
||||
double precision,allocatable :: SigC(:)
|
||||
double precision,allocatable :: Omega(:,:)
|
||||
double precision,allocatable :: XpY(:,:,:)
|
||||
@ -80,8 +79,8 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGW(nBas),eOld(nBas),Z(nBas),H(nBas,nBas),SigC(nBas),Omega(nS,nspin), &
|
||||
XpY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
||||
allocate(eGW(nBas),eOld(nBas),Z(nBas),SigC(nBas),Omega(nS,nspin), &
|
||||
XpY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
||||
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||
|
||||
! Initialization
|
||||
@ -96,10 +95,6 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
eOld(:) = eGW(:)
|
||||
Z(:) = 1d0
|
||||
|
||||
! Compute Hartree Hamiltonian in the MO basis
|
||||
|
||||
call Hartree_matrix_MO_basis(nBas,cHF,PHF,Hc,ERI_AO_basis,H)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -36,14 +36,14 @@ subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A27,F15.6)') 'G0W0 HOMO energy (eV):',eGW(HOMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'G0W0 LUMO energy (eV):',eGW(LUMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',eGW(HOMO)*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',eGW(LUMO)*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A27,F15.6)') 'G0W0 RPA total energy =',ENuc + EHF + EcRPA
|
||||
write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
|
||||
write(*,'(2X,A27,F15.6)') 'G0W0 GM total energy =',ENuc + EHF + EcGM
|
||||
write(*,'(2X,A27,F15.6)') 'GM correlation energy =',EcGM
|
||||
write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA
|
||||
write(*,'(2X,A30,F15.6)') 'RPA@G0W0 correlation energy =',EcRPA
|
||||
write(*,'(2X,A30,F15.6)') 'GM@G0W0 total energy =',ENuc + EHF + EcGM
|
||||
write(*,'(2X,A30,F15.6)') 'GM@G0W0 correlation energy =',EcGM
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
||||
@ -43,14 +43,14 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
|
||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A27,F15.6)') 'evGW HOMO energy (eV):',eGW(HOMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'evGW LUMO energy (eV):',eGW(LUMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',eGW(HOMO)*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',eGW(LUMO)*HaToeV
|
||||
write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A27,F15.6)') 'evGW RPA total energy =',ENuc + EHF + EcRPA
|
||||
write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
|
||||
write(*,'(2X,A27,F15.6)') 'evGW GM total energy =',ENuc + EHF + EcGM
|
||||
write(*,'(2X,A27,F15.6)') 'GM correlation energy =',EcGM
|
||||
write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
|
||||
write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
|
||||
write(*,'(2X,A30,F15.6)') 'GM@evGW total energy =',ENuc + EHF + EcGM
|
||||
write(*,'(2X,A30,F15.6)') 'GM@evGW correlation energy =',EcGM
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
||||
@ -5,11 +5,16 @@ subroutine print_excitation(method,ispin,nS,Omega)
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character*5,intent(in) :: method
|
||||
integer,intent(in) :: ispin,nS
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
character*7 :: spin_manifold
|
||||
integer,parameter :: maxS = 32
|
||||
integer :: ia
|
||||
|
||||
if(ispin == 1) spin_manifold = 'singlet'
|
||||
@ -23,7 +28,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
|
||||
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
|
||||
do ia=1,nS
|
||||
do ia=1,min(nS,maxS)
|
||||
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
|
||||
'|',ia,'|',Omega(ia),'|',Omega(ia)*HaToeV,'|'
|
||||
enddo
|
||||
|
||||
@ -66,8 +66,8 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,Sig
|
||||
write(*,'(2X,A27,F15.6)') 'qsGW GM total energy =',EqsGW + ENuc + EcGM
|
||||
write(*,'(2X,A27,F15.6)') 'qsGW exchange energy =',Ex
|
||||
write(*,'(2X,A27,F15.6)') 'qsGW correlation energy =',Ec
|
||||
write(*,'(2X,A27,F15.6)') 'RPA correlation energy =',EcRPA
|
||||
write(*,'(2X,A27,F15.6)') 'GM correlation energy =',EcGM
|
||||
write(*,'(2X,A27,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
|
||||
write(*,'(2X,A27,F15.6)') 'GM@qsGW correlation energy =',EcGM
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -21,6 +21,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
logical,intent(in) :: triplet_manifold
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
@ -38,7 +39,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
integer :: nBasSq
|
||||
integer :: ispin
|
||||
integer :: n_diis
|
||||
double precision :: EcRPA
|
||||
double precision :: EcRPA(nspin)
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcGM
|
||||
double precision :: Conv
|
||||
double precision :: rcond
|
||||
@ -128,7 +130,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
if(.not. GW0 .or. nSCF == 0) then
|
||||
|
||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
||||
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
||||
|
||||
endif
|
||||
|
||||
@ -190,7 +192,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
! Print results
|
||||
|
||||
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,e,c,ENuc,P,T,V,Hc,J,K,F,SigCp,Z,EcRPA,EcGM)
|
||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,e,c,ENuc,P,T,V,Hc,J,K,F,SigCp,Z,EcRPA(ispin),EcGM)
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! Increment
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@ -235,8 +237,10 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
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if(singlet_manifold) then
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ispin = 1
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EcBSE(ispin) = 0d0
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
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rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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endif
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@ -245,16 +249,27 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
||||
if(triplet_manifold) then
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||||
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ispin = 2
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EcBSE(ispin) = 0d0
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||||
|
||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
||||
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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||||
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
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||||
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
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||||
|
||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
||||
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
|
||||
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
||||
|
||||
endif
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A40,F15.6)') 'BSE@qsGW correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A40,F15.6)') 'BSE@qsGW correlation energy (triplet) =',EcBSE(2)
|
||||
write(*,'(2X,A40,F15.6)') 'BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
|
||||
write(*,'(2X,A40,F15.6)') 'BSE@qsGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
endif
|
||||
|
||||
end subroutine qsGW
|
||||
|
||||
@ -9,7 +9,7 @@ AR = ar
|
||||
ifeq ($(DEBUG),1)
|
||||
FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
|
||||
else
|
||||
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
|
||||
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O3
|
||||
endif
|
||||
|
||||
LIBS = ../../lib/*.a
|
||||
|
||||
@ -15,7 +15,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
|
||||
integer :: nEl(nspin)
|
||||
integer :: mu,nu,la,si
|
||||
double precision :: Ov,Kin,Nuc,ERI
|
||||
double precision :: rs,R
|
||||
double precision :: lambda
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -25,14 +25,9 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
|
||||
|
||||
debug = .false.
|
||||
|
||||
open(unit=1,file='input/sph')
|
||||
read(1,*)
|
||||
read(1,*) rs
|
||||
lambda = 1d0
|
||||
|
||||
R = sqrt(dble(sum(nEl(:))))/2d0*rs
|
||||
! R = 1d0
|
||||
|
||||
print*, 'Scaling integrals by ',R
|
||||
print*, 'Scaling integrals by ',lambda
|
||||
|
||||
open(unit=8 ,file='int/Ov.dat')
|
||||
open(unit=9 ,file='int/Kin.dat')
|
||||
@ -53,7 +48,6 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
|
||||
T = 0d0
|
||||
do
|
||||
read(9,*,end=9) mu,nu,Kin
|
||||
T(mu,nu) = Kin/R**2
|
||||
enddo
|
||||
9 close(unit=9)
|
||||
|
||||
@ -76,7 +70,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
|
||||
do
|
||||
read(11,*,end=11) mu,nu,la,si,ERI
|
||||
|
||||
ERI = ERI/R
|
||||
ERI = lambda*ERI
|
||||
! <12|34>
|
||||
G(mu,nu,la,si) = ERI
|
||||
! <32|14>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user