PTEROSOR/QuAcK
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fix QP graph in GW

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This commit is contained in:
Pierre-Francois Loos 2023-10-02 21:37:25 +02:00
parent 9252fdd14c
commit cf3b2cba58
5 changed files with 24 additions and 21 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F T T F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

30
src/CC/CC.f90
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@ -1,4 +1,4 @@
subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCCD, & subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF) maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
! Coupled-cluster module ! Coupled-cluster module
@ -13,20 +13,20 @@ subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCC
logical :: doDCD logical :: doDCD
logical :: doCCSD logical :: doCCSD
logical :: doCCSDT logical :: doCCSDT
logical :: do_drCCD logical :: dodrCCD
logical :: do_rCCD logical :: dorCCD
logical :: do_crCCD logical :: docrCCD
logical :: do_lCCD logical :: dolCCD
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR integer,intent(in) :: nR(nspin)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas) double precision,intent(in) :: epsHF(nBas)
@ -91,7 +91,7 @@ subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCC
! Perform direct ring CCD calculation ! Perform direct ring CCD calculation
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(do_drCCD) then if(dodrCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call drCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF) call drCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
@ -107,7 +107,7 @@ subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCC
! Perform ring CCD calculation ! Perform ring CCD calculation
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(do_rCCD) then if(dorCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call rCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF,epsHF) call rCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF,epsHF)
@ -123,7 +123,7 @@ subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCC
! Perform crossed-ring CCD calculation ! Perform crossed-ring CCD calculation
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(do_crCCD) then if(docrCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call crCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF) call crCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
@ -139,7 +139,7 @@ subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCC
! Perform ladder CCD calculation ! Perform ladder CCD calculation
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(do_lCCD) then if(dolCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call lCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF) call lCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
@ -158,7 +158,9 @@ subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCC
if(dopCCD) then if(dopCCD) then
call wall_time(start_CC) call wall_time(start_CC)
call pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF) ! call pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
call ROpCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
call wall_time(end_CC) call wall_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC

2
src/GW/G0W0.f90
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@ -140,7 +140,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eHF,eGW,Z)
end if end if

7
src/GW/GW_QP_graph.f90
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@ -1,4 +1,4 @@
subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eOld,eGW,Z)
! Compute the graphical solution of the QP equation ! Compute the graphical solution of the QP equation
@ -34,6 +34,7 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
! Output variables ! Output variables
double precision,intent(out) :: eOld(nBas)
double precision,intent(out) :: eGW(nBas) double precision,intent(out) :: eGW(nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
@ -53,8 +54,8 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
nIt = nIt + 1 nIt = nIt + 1
SigC = GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) SigC = GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rho)
dSigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) dSigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rho)
f = w - eHF(p) - SigC f = w - eHF(p) - SigC
df = 1d0/(1d0 - dSigC) df = 1d0/(1d0 - dSigC)

2
src/GW/evGW.f90
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@ -147,7 +147,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eGW,Z) call GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eOld,eGW,Z)
end if end if