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rename GW routines

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This commit is contained in:
Pierre-Francois Loos 2023-11-09 09:03:56 +01:00
parent 76646f3c4b
commit 60b214a560
4 changed files with 19 additions and 20 deletions
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2
src/GW/G0W0.f90 → src/GW/RG0W0.f90
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@ -1,4 +1,4 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & subroutine RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform G0W0 calculation ! Perform G0W0 calculation

7
src/GW/RGW.f90
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@ -73,7 +73,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doG0W0) then if(doG0W0) then
call wall_time(start_GW) call wall_time(start_GW)
call G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call RG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -90,7 +90,7 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doevGW) then if(doevGW) then
call wall_time(start_GW) call wall_time(start_GW)
call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF) singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
@ -107,10 +107,9 @@ subroutine RGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_
if(doqsGW) then if(doqsGW) then
call wall_time(start_GW) call wall_time(start_GW)
call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & call qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, & singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
dipole_int_AO,dipole_int,PHF,cHF,epsHF) dipole_int_AO,dipole_int,PHF,cHF,epsHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW

2
src/GW/evGW.f90 → src/GW/evRGW.f90
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@ -1,4 +1,4 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine evRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation

12
src/GW/qsGW.f90 → src/GW/qsRGW.f90
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@ -1,4 +1,4 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine qsRGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, & singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, &
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -98,9 +98,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'************************************************' write(*,*)'*******************************'
write(*,*)'| Self-consistent qsGW calculation |' write(*,*)'| Restricted qsGW Calculation |'
write(*,*)'************************************************' write(*,*)'*******************************'
write(*,*) write(*,*)
! Warning ! Warning
@ -115,7 +115,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
! TDA for W ! TDA for W
if(TDA_W) then if(TDA_W) then
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!' write(*,*) 'Tamm-Dancoff approximation for dynamical screening!'
write(*,*) write(*,*)
end if end if
@ -178,7 +178,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@qsGW',ispin,nS,Om) if(print_W) call print_excitation_energies('phRPA@qsRGW',ispin,nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy