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fix bug in printing qsGW energy after BSE

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This commit is contained in:
Pierre-Francois Loos 2019-09-23 13:31:01 +02:00
parent 6b052421a8
commit ff82232fe5
11 changed files with 30 additions and 88 deletions
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2
examples/molecule.H2
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@ -2,4 +2,4 @@
2 1 1 0 0
# Znuc x y z
H 0. 0. 0.
H 0. 0. 0.6
H 0. 0. 2.4

8
examples/molecule.LiF
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@ -1,5 +1,5 @@
# nAt nEl nCore nRyd
2 12 4 0
# nAt nEla nElb nCore nRyd
2 6 6 0 0
# Znuc x y z
3. 0. 0. 0.000
9. 0. 0. 2.955
Li 0. 0. 0.000
F 0. 0. 2.955

64
extract_sph.sh
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@ -1,64 +0,0 @@
#! /bin/bash
INPUT=$1
echo
echo '******************************************'
echo '*** Extracting information of' $INPUT ' ***'
echo '******************************************'
echo
echo
echo '*** WFT information ***'
grep "MP2 correlation energy" $INPUT
grep "Ec(MP2) =" $INPUT
grep "Ec(CCSD) =" $INPUT
grep "Ec(CCSD(T)) =" $INPUT
echo
echo '*** Gap information: HF, G0F2, GF2, G0W0 & evGW ***'
HF=`grep "HF HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
G0F2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | head -1 | cut -f2 -d":"`
GF2=`grep "GF2 HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
G0W0=`grep "G0W0 HOMO-LUMO gap (eV):" $INPUT | cut -f2 -d":"`
evGW=`grep "evGW HOMO-LUMO gap (eV):" $INPUT | tail -1 | cut -f2 -d":"`
echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW
echo
echo '*** Ec@G0W0 information: RPA, GM, BSE1 & BSE3 ***'
RPA_G0W0=`grep "RPA@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
GM_G0W0=`grep "GM@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
BSE1_G0W0=`grep "BSE@G0W0 correlation energy (singlet)" $INPUT| cut -f2 -d"="`
BSE3_G0W0=`grep "BSE@G0W0 correlation energy (triplet)" $INPUT| cut -f2 -d"="`
echo -e "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0
echo
echo '*** Ec@evGW information: RPA, GM, BSE1 & BSE3 ***'
RPA_evGW=`grep "RPA@evGW correlation energy =" $INPUT | tail -1| cut -f2 -d"="`
GM_evGW=`grep "GM@evGW correlation energy =" $INPUT | tail -1 | cut -f2 -d"="`
BSE1_evGW=`grep "BSE@evGW correlation energy (singlet)" $INPUT | cut -f2 -d"="`
BSE3_evGW=`grep "BSE@evGW correlation energy (triplet)" $INPUT | cut -f2 -d"="`
echo -e "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW
echo
echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
CIS1=`grep "| 1 |" $INPUT | head -1 | cut -f4 -d"|"`
CIS3=`grep "| 1 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
TDHF1=`grep "| 1 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
TDHF3=`grep "| 1 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
echo -e "\t" $CIS1 "\t" $CIS3 "\t" $TDHF1 "\t" $TDHF3
echo
echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***'
G0W01=`grep "| 1 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
G0W03=`grep "| 1 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
evGW1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
evGW3=`grep "| 1 |" $INPUT | tail -1 | cut -f4 -d"|"`
echo -e "\t" $G0W01 "\t" $G0W03 "\t" $evGW1 "\t" $evGW3
echo
echo '*** DONE ***'

2
input/methods
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@ -9,6 +9,6 @@
# GF2 GF3
F F
# G0W0 evGW qsGW
T T F
T F T
# MCMP2
F

2
input/molecule
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@ -2,4 +2,4 @@
2 1 1 0 0
# Znuc x y z
H 0. 0. 0.
H 0. 0. 0.6
H 0. 0. 2.4

2
input/options
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@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
256 0.00001 T 5 F F T F F F F 0.001
256 0.00001 T 5 F F T F F F F 0.000
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

6
scan_H2.sh
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@ -2,8 +2,11 @@
MOL="H2"
BASIS="VDZ"
R_START=0.5
R_END=2.5
DR=0.1
for R in $(seq 0.5 0.1 0.6)
for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 1 1 0 0" >> examples/molecule.$MOL
@ -11,5 +14,6 @@ do
echo " H 0. 0. 0." >> examples/molecule.$MOL
echo " H 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
done

2
src/QuAcK/G0W0.f90
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@ -46,8 +46,6 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
! Hello world
print*,eta
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0W0 calculation |'

18
src/QuAcK/print_RHF.f90
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@ -24,17 +24,17 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' Summary '
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10)') ' One-electron energy ',ET + EV
write(*,'(A32,1X,F16.10)') ' Kinetic energy ',ET
write(*,'(A32,1X,F16.10)') ' Potential energy ',EV
write(*,'(A32,1X,F16.10)') ' One-electron energy: ',ET + EV
write(*,'(A32,1X,F16.10)') ' Kinetic energy: ',ET
write(*,'(A32,1X,F16.10)') ' Potential energy: ',EV
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10)') ' Two-electron energy ',EJ + EK
write(*,'(A32,1X,F16.10)') ' Coulomb energy ',EJ
write(*,'(A32,1X,F16.10)') ' Exchange energy ',EK
write(*,'(A32,1X,F16.10)') ' Two-electron energy: ',EJ + EK
write(*,'(A32,1X,F16.10)') ' Coulomb energy: ',EJ
write(*,'(A32,1X,F16.10)') ' Exchange energy: ',EK
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10)') ' Electronic energy ',ERHF
write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc
write(*,'(A32,1X,F16.10)') ' Hartree-Fock energy ',ERHF + ENuc
write(*,'(A32,1X,F16.10)') ' Electronic energy: ',ERHF
write(*,'(A32,1X,F16.10)') ' Nuclear repulsion: ',ENuc
write(*,'(A32,1X,F16.10)') ' Hartree-Fock energy: ',ERHF + ENuc
write(*,'(A50)') '---------------------------------------'
write(*,'(A36,F13.6)') ' HF HOMO energy (eV):',eHF(HOMO)*HaToeV
write(*,'(A36,F13.6)') ' HF LUMO energy (eV):',eHF(LUMO)*HaToeV

7
src/QuAcK/print_qsGW.f90
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@ -1,4 +1,4 @@
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,SigmaC,Z,EcRPA,EcGM)
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,SigmaC,Z,EcRPA,EcGM,EqsGW)
! Print one-electron energies and other stuff for qsGW
@ -18,9 +18,12 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,Sig
! Local variables
integer :: x,HOMO,LUMO
double precision :: Gap,ET,EV,EJ,Ex,Ec,EqsGW
double precision :: Gap,ET,EV,EJ,Ex,Ec
double precision,external :: trace_matrix
! Output variables
double precision,intent(out) :: EqsGW
! HOMO and LUMO

5
src/QuAcK/qsGW.f90
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@ -40,6 +40,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
integer :: nBasSq
integer :: ispin
integer :: n_diis
double precision :: EqsGW
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision :: EcGM
@ -199,7 +200,7 @@ 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(ispin),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,EqsGW)
! Increment
@ -273,7 +274,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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(*,'(2X,A40,F15.6)') 'BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)