PTEROSOR/QuAcK
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fix bug in evGW for BSE Ec

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This commit is contained in:
Pierre-Francois Loos 2019-10-01 14:53:36 +02:00
parent bf43db038e
commit 55f7bffd76
10 changed files with 32 additions and 19 deletions
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2
examples/molecule.H2
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@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 2.9 H 0. 0. 0.6

2
examples/molecule.N2
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@ -2,4 +2,4 @@
2 7 7 0 0 2 7 7 0 0
# Znuc x y z # Znuc x y z
N 0. 0. 0. N 0. 0. 0.
N 0. 0. 2.0 N 0. 0. 3.4

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

2
input/molecule
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@ -2,4 +2,4 @@
2 7 7 0 0 2 7 7 0 0
# Znuc x y z # Znuc x y z
N 0. 0. 0. N 0. 0. 0.
N 0. 0. 2.0 N 0. 0. 3.4

2
input/options
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@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization # GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3 64 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta # 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 0.000 256 0.0000001 T 5 F F T F F F F 0.000
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

4
scan_H2.sh
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@ -1,10 +1,10 @@
#! /bin/bash #! /bin/bash
MOL="H2" MOL="H2"
BASIS="VDZ" BASIS="AVTZ"
R_START=0.5 R_START=0.5
R_END=3.0 R_END=3.0
DR=0.1 DR=0.01
for R in $(seq $R_START $DR $R_END) for R in $(seq $R_START $DR $R_END)
do do

2
scan_N2.sh
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@ -2,7 +2,7 @@
MOL="N2" MOL="N2"
BASIS="VDZ" BASIS="VDZ"
R_START=3.1 R_START=1.5
R_END=3.5 R_END=3.5
DR=0.1 DR=0.1

7
src/QuAcK/G0W0.f90
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@ -126,6 +126,10 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
ispin = 1 ispin = 1
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, & call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
@ -144,7 +148,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, & call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI, &
rho(:,:,:,1),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
endif endif
@ -160,5 +164,4 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
endif endif
end subroutine G0W0 end subroutine G0W0

24
src/QuAcK/evGW.f90
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@ -1,5 +1,5 @@
subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize,eta, & subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -30,7 +30,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
double precision,intent(in) :: eG0W0(nBas) double precision,intent(in) :: eG0W0(nBas)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: H(nBas,nBas) double precision,intent(in) :: H(nBas,nBas)
double precision,intent(in) :: ERI_MO_basis(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables ! Local variables
@ -111,16 +111,16 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
if(.not. GW0 .or. nSCF == 0) then if(.not. GW0 .or. nSCF == 0) then
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
endif endif
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin)) if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rhox(:,:,:,ispin))
! Correlation self-energy ! Correlation self-energy
@ -212,28 +212,34 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
if(BSE) then if(BSE) then
! Singlet manifold ! Singlet manifold
if(singlet_manifold) then if(singlet_manifold) then
ispin = 1 ispin = 1
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
endif endif
! Triplet manifold ! Triplet manifold
if(triplet_manifold) then if(triplet_manifold) then
ispin = 2 ispin = 2
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))

4
src/QuAcK/qsGW.f90
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@ -247,6 +247,10 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 1 ispin = 1
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, & call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin))