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fix bug in SRG

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This commit is contained in:
Pierre-Francois Loos 2024-09-11 21:40:38 +02:00
parent bf77863d6c
commit d63472bb0b
11 changed files with 13 additions and 15 deletions
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2
input/options.default
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS # CC: maxSCF thresh DIIS
64 0.00001 5 64 0.00001 5
# LR: TDA singlet triplet # LR: TDA singlet triplet
F T T F T T
# GF: maxSCF thresh DIIS lin eta renorm reg # GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F 256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg # GW: maxSCF thresh DIIS lin eta TDA_W reg

2
src/GW/GG0W0.f90
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@ -83,7 +83,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
if(doSRG) then if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***' write(*,*) '*** SRG regularized G0W0 scheme ***'
write(*,*) write(*,*)
end if end if

3
src/GW/GGW_SRG_Re_dSigC.f90
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@ -1,4 +1,4 @@
double precision function GGW_SRG_Re_dSigC(p,w,s,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho) double precision function GGW_SRG_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Compute the derivative of the correlation part of the self-energy ! Compute the derivative of the correlation part of the self-energy
@ -10,7 +10,6 @@ double precision function GGW_SRG_Re_dSigC(p,w,s,eta,nBas,nC,nO,nV,nR,nS,e,Om,rh
integer,intent(in) :: p integer,intent(in) :: p
double precision,intent(in) :: w double precision,intent(in) :: w
double precision,intent(in) :: s double precision,intent(in) :: s
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO

4
src/GW/RG0W0.f90
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@ -85,11 +85,11 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! SRG regularization ! SRG regularization
flow = 500d0 flow = 10d0
if(doSRG) then if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***' write(*,*) '*** SRG regularized G0W0 scheme ***'
write(*,*) write(*,*)
end if end if

3
src/GW/RGW_SRG_Re_dSigC.f90
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@ -1,4 +1,4 @@
double precision function RGW_SRG_Re_dSigC(p,w,s,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho) double precision function RGW_SRG_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Compute the derivative of the correlation part of the self-energy ! Compute the derivative of the correlation part of the self-energy
@ -10,7 +10,6 @@ double precision function RGW_SRG_Re_dSigC(p,w,s,eta,nBas,nC,nO,nV,nR,nS,e,Om,rh
integer,intent(in) :: p integer,intent(in) :: p
double precision,intent(in) :: w double precision,intent(in) :: w
double precision,intent(in) :: s double precision,intent(in) :: s
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO

3
src/GW/RGW_self_energy_diag.f90
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@ -1,4 +1,4 @@
subroutine RGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z) subroutine RGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
! Compute diagonal of the correlation part of the self-energy and the renormalization factor ! Compute diagonal of the correlation part of the self-energy and the renormalization factor
@ -9,6 +9,7 @@ subroutine RGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nV integer,intent(in) :: nV

2
src/GW/UG0W0.f90
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@ -93,7 +93,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
if(doSRG) then if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***' write(*,*) '*** SRG regularized G0W0 scheme ***'
write(*,*) write(*,*)
end if end if

3
src/GW/UGW_SRG_Re_dSigC.f90
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@ -1,4 +1,4 @@
double precision function UGW_SRG_Re_dSigC(p,w,s,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho) double precision function UGW_SRG_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Compute the derivative of the correlation part of the self-energy ! Compute the derivative of the correlation part of the self-energy
@ -10,7 +10,6 @@ double precision function UGW_SRG_Re_dSigC(p,w,s,eta,nBas,nC,nO,nV,nR,nS,e,Om,rh
integer,intent(in) :: p integer,intent(in) :: p
double precision,intent(in) :: w double precision,intent(in) :: w
double precision,intent(in) :: s double precision,intent(in) :: s
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO

2
src/GW/evGGW.f90
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@ -85,7 +85,7 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(doSRG) then if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***' write(*,*) '*** SRG regularized evGW scheme ***'
write(*,*) write(*,*)
end if end if

2
src/GW/evRGW.f90
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@ -89,7 +89,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
if(doSRG) then if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***' write(*,*) '*** SRG regularized evGW scheme ***'
write(*,*) write(*,*)
end if end if

2
src/GW/evUGW.f90
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@ -96,7 +96,7 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
if(doSRG) then if(doSRG) then
write(*,*) '*** SRG regularized qsGW scheme ***' write(*,*) '*** SRG regularized evGW scheme ***'
write(*,*) write(*,*)
end if end if