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fix dipole bug in qsGW

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This commit is contained in:
Pierre-Francois Loos 2023-11-09 17:38:30 +01:00
parent 193b99a856
commit 77a54456e9
4 changed files with 14 additions and 25 deletions
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10
src/GW/qsRGW.f90
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@ -167,7 +167,7 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
do ixyz=1,ncart do ixyz=1,ncart
call AOtoMO_transform(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz)) call AOtoMO_transform(nBas,c,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
end do end do
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO) call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
@ -202,13 +202,13 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F) error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
if(nSCF > 1) Conv = maxval(abs(error))
! DIIS extrapolation ! DIIS extrapolation
if(max_diis > 1) then if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
end if end if
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
@ -223,10 +223,6 @@ subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Save quasiparticles energy for next cycle
if(nSCF > 1) Conv = maxval(abs(error))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute total energy ! Compute total energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------

23
src/GW/qsUGW.f90
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@ -1,7 +1,6 @@
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, & subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, & dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
dipole_int_bb,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation ! Perform a quasiparticle self-consistent GW calculation
@ -181,8 +180,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
!-------------------------------------------------- !--------------------------------------------------
do ixyz=1,ncart do ixyz=1,ncart
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz)) call AOtoMO_transform(nBas,c(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz)) call AOtoMO_transform(nBas,c(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
end do end do
! 4-index transform for (aa|aa) block ! 4-index transform for (aa|aa) block
@ -247,14 +246,10 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
if(minval(rcond(:)) > 1d-7) then do is=1,nspin
do is=1,nspin if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,is), &
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,is), & F_diis(:,1:n_diis,is),err(:,:,is),F(:,:,is))
F_diis(:,1:n_diis,is),err(:,:,is),F(:,:,is)) end do
end do
else
n_diis = 0
end if
! Transform Fock matrix in orthogonal basis ! Transform Fock matrix in orthogonal basis

4
src/QuAcK/GQuAcK.f90
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@ -2,7 +2,7 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, & doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, & nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, & maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, & TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, & maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS) dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
@ -41,8 +41,6 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
logical,intent(in) :: reg_MP logical,intent(in) :: reg_MP
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
logical,intent(in) :: TDA logical,intent(in) :: TDA
integer,intent(in) :: maxSCF_GF,max_diis_GF integer,intent(in) :: maxSCF_GF,max_diis_GF

2
src/QuAcK/QuAcK.f90
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@ -219,7 +219,7 @@ program QuAcK
doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, & doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, & nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, & maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, & TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, & maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS) dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)