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starting cleaning SRG

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This commit is contained in:
Pierre-Francois Loos 2024-09-11 11:39:03 +02:00
parent c1107474ff
commit eb6f35a799
6 changed files with 71 additions and 64 deletions
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2
src/GW/GW_regularization.f90
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@ -28,7 +28,7 @@ subroutine GW_regularization(nBas,nC,nO,nV,nR,nS,e,Om,rho)
! SRG flow parameter ! SRG flow parameter
s = 100d0 s = 500d0
! Regularize excitation densities ! Regularize excitation densities

67
src/GW/SRG_qsRGW.f90
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@ -76,8 +76,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
double precision :: dipole(ncart) double precision :: dipole(ncart)
logical :: dRPA_W = .true. logical :: dRPA_W = .true.
logical :: print_W = .true. logical :: print_W = .false.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:) double precision,allocatable :: Bph(:,:)
@ -97,9 +97,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
double precision,allocatable :: SigC(:,:) double precision,allocatable :: SigC(:,:)
double precision,allocatable :: SigCp(:,:) double precision,allocatable :: SigCp(:,:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: error(:,:) double precision,allocatable :: err(:,:)
double precision,parameter :: flow = 500d0
! Hello world ! Hello world
@ -141,7 +139,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
allocate(F(nBas,nBas)) allocate(F(nBas,nBas))
allocate(J(nBas,nBas)) allocate(J(nBas,nBas))
allocate(K(nBas,nBas)) allocate(K(nBas,nBas))
allocate(error(nBas,nBas)) allocate(err(nBas,nBas))
allocate(SigCp(nBas,nBas)) allocate(SigCp(nBas,nBas))
allocate(Aph(nS,nS)) allocate(Aph(nS,nS))
@ -151,21 +149,21 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
allocate(XmY(nS,nS)) allocate(XmY(nS,nS))
allocate(rho(nOrb,nOrb,nS)) allocate(rho(nOrb,nOrb,nS))
allocate(error_diis(nBas_Sq,max_diis)) allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_Sq,max_diis)) allocate(F_diis(nBas_Sq,max_diis))
! Initialization ! Initialization
nSCF = -1 nSCF = -1
n_diis = 0 n_diis = 0
ispin = 1 ispin = 1
Conv = 1d0 Conv = 1d0
P(:,:) = PHF(:,:) P(:,:) = PHF(:,:)
eGW(:) = eHF(:) eGW(:) = eHF(:)
eOld(:) = eHF(:) eOld(:) = eHF(:)
c(:,:) = cHF(:,:) c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
error_diis(:,:) = 0d0 err_diis(:,:) = 0d0
rcond = 0d0 rcond = 0d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -215,7 +213,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
tlr = tlr + tlr2 -tlr1 tlr = tlr + tlr2 -tlr1
if(print_W) call print_excitation_energies('phRPA@RGW','singlet',nS,Om) if(print_W) call print_excitation_energies('phRPA@qsGW','singlet',nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
@ -227,7 +225,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
tex=tex+tex2-tex1 tex=tex+tex2-tex1
call wall_time(tsrg1) call wall_time(tsrg1)
call SRG_self_energy(flow,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) call SRG_self_energy(nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
call wall_time(tsrg2) call wall_time(tsrg2)
@ -245,14 +244,16 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F) err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
if(nSCF > 1) Conv = maxval(abs(err))
! 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,nBas_Sq,nBas_Sq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
end if end if
@ -271,7 +272,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
! Save quasiparticles energy for next cycle ! Save quasiparticles energy for next cycle
Conv = maxval(abs(error)) Conv = maxval(abs(err))
eOld(:) = eGW(:) eOld(:) = eGW(:)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -301,8 +302,8 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
! Print results ! Print results
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsRGW(nBas, nOrb, nO, nSCF, Conv, thresh, eHF, eGW, c, & call print_qsRGW(nBas,nOrb,nO,nSCF,Conv,thresh,eHF,eGW,c, &
SigC, Z, ENuc, ET, EV, EJ, Ex, EcGM, EcRPA, EqsGW, dipole) SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -319,26 +320,26 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*) write(*,*)
deallocate(c, cp, P, F, Fp, J, K, SigC, Z, Om, XpY, XmY, rho, error, error_diis, F_diis) deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
stop stop
end if end if
print *, "Wall time for Fock and exchange build", tt ! print *, "Wall time for Fock and exchange build", tt
print *, "Wall Time for AO to MO", tao ! print *, "Wall Time for AO to MO", tao
print *, "Wall Time for LR", tlr ! print *, "Wall Time for LR", tlr
print *, "Wall Time for excitation density", tex ! print *, "Wall Time for excitation density", tex
print *, "Wall Time for SRG", tsrg ! print *, "Wall Time for SRG", tsrg
print *, "Wall time MO to AO Sigma", tmo ! print *, "Wall time MO to AO Sigma", tmo
! Cumulant expansion ! Cumulant expansion
call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z) ! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
! Deallocate memory ! Deallocate memory
deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,error,error_diis,F_diis) deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
! Perform BSE calculation ! Perform BSE calculation

2
src/GW/SRG_qsUGW.f90
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@ -223,7 +223,7 @@ subroutine SRG_qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
end do end do
end if end if
call USRG_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z) call USRG_self_energy(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis

30
src/GW/SRG_self_energy.f90
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@ -1,4 +1,4 @@
subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z) subroutine SRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
@ -7,7 +7,6 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Input variables ! Input variables
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
@ -25,6 +24,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
integer :: m integer :: m
double precision :: Dpim,Dqim,Dpam,Dqam,Diam double precision :: Dpim,Dqim,Dpam,Dqam,Diam
double precision :: t1,t2 double precision :: t1,t2
double precision :: s
! Output variables ! Output variables
@ -32,6 +32,10 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
! SRG flow parameter
s = 500d0
! Initialize ! Initialize
SigC(:,:) = 0d0 SigC(:,:) = 0d0
@ -45,7 +49,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
call wall_time(t1) call wall_time(t1)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) &
!$OMP PRIVATE(m,i,q,p,Dpim,Dqim) & !$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
@ -55,7 +59,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do i=nC+1,nO do i=nC+1,nO
Dpim = e(p) - e(i) + Om(m) Dpim = e(p) - e(i) + Om(m)
Dqim = e(q) - e(i) + Om(m) Dqim = e(q) - e(i) + Om(m)
SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) & SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) &
*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim) *(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
end do end do
end do end do
@ -64,14 +68,14 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(t2) ! call wall_time(t2)
print *, "first loop", (t2-t1) ! print *, "first loop", (t2-t1)
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
call wall_time(t1) call wall_time(t1)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Om) & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) &
!$OMP PRIVATE(m,a,q,p,Dpam,Dqam) & !$OMP PRIVATE(m,a,q,p,Dpam,Dqam) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
@ -81,7 +85,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
Dpam = e(p) - e(a) - Om(m) Dpam = e(p) - e(a) - Om(m)
Dqam = e(q) - e(a) - Om(m) Dqam = e(q) - e(a) - Om(m)
SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*Dqam*Dqam)) & SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) &
*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam) *(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
end do end do
end do end do
@ -90,8 +94,8 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(t2) ! call wall_time(t2)
print *, "second loop", (t2-t1) ! print *, "second loop", (t2-t1)
! Initialize ! Initialize
@ -102,7 +106,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,nS
Dpim = e(p) - e(i) + Om(m) Dpim = e(p) - e(i) + Om(m)
Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*eta*Dpim*Dpim))/Dpim**2 Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**2
end do end do
end do end do
end do end do
@ -113,7 +117,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,nS do m=1,nS
Dpam = e(p) - e(a) - Om(m) Dpam = e(p) - e(a) - Om(m)
Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*eta*Dpam*Dpam))/Dpam**2 Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**2
end do end do
end do end do
end do end do
@ -129,7 +133,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,nS do m=1,nS
Diam = e(a) - e(i) + Om(m) Diam = e(a) - e(i) + Om(m)
EcGM = EcGM - 4d0*rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*eta*Diam*Diam))/Diam EcGM = EcGM - 4d0*rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
end do end do
end do end do
end do end do

32
src/GW/USRG_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z) subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
@ -7,7 +7,6 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Input variables ! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
@ -26,6 +25,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
integer :: m integer :: m
double precision :: Dpim,Dqim,Dpam,Dqam,Diam double precision :: Dpim,Dqim,Dpam,Dqam,Diam
double precision :: t1,t2 double precision :: t1,t2
double precision :: s
! Output variables ! Output variables
@ -33,6 +33,10 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
double precision,intent(out) :: SigC(nBas,nBas,nspin) double precision,intent(out) :: SigC(nBas,nBas,nspin)
double precision,intent(out) :: Z(nBas,nspin) double precision,intent(out) :: Z(nBas,nspin)
! SRG flow parameter
s = 500d0
! Initialize ! Initialize
SigC(:,:,:) = 0d0 SigC(:,:,:) = 0d0
@ -43,10 +47,10 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
! Occupied part of the correlation self-energy ! Occupied part of the correlation self-energy
call wall_time(t1) ! call wall_time(t1)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) &
!$OMP PRIVATE(ispin,m,i,q,p,Dpim,Dqim) & !$OMP PRIVATE(ispin,m,i,q,p,Dpim,Dqim) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
@ -58,7 +62,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
Dpim = e(p,ispin) - e(i,ispin) + Om(m) Dpim = e(p,ispin) - e(i,ispin) + Om(m)
Dqim = e(q,ispin) - e(i,ispin) + Om(m) Dqim = e(q,ispin) - e(i,ispin) + Om(m)
SigC(p,q,ispin) = SigC(p,q,ispin) & SigC(p,q,ispin) = SigC(p,q,ispin) &
+ rho(p,i,m,ispin)*rho(q,i,m,ispin)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) & + rho(p,i,m,ispin)*rho(q,i,m,ispin)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) &
*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim) *(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
end do end do
end do end do
@ -68,14 +72,14 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(t2) ! call wall_time(t2)
print *, "first loop", (t2-t1) ! print *, "first loop", (t2-t1)
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
call wall_time(t1) call wall_time(t1)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Om) & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) &
!$OMP PRIVATE(ispin,m,a,q,p,Dpam,Dqam) & !$OMP PRIVATE(ispin,m,a,q,p,Dpam,Dqam) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
@ -87,7 +91,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
Dpam = e(p,ispin) - e(a,ispin) - Om(m) Dpam = e(p,ispin) - e(a,ispin) - Om(m)
Dqam = e(q,ispin) - e(a,ispin) - Om(m) Dqam = e(q,ispin) - e(a,ispin) - Om(m)
SigC(p,q,ispin) = SigC(p,q,ispin) & SigC(p,q,ispin) = SigC(p,q,ispin) &
+ rho(p,a,m,ispin)*rho(q,a,m,ispin)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*Dqam*Dqam)) & + rho(p,a,m,ispin)*rho(q,a,m,ispin)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) &
*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam) *(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
end do end do
end do end do
@ -97,8 +101,8 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
call wall_time(t2) ! call wall_time(t2)
print *, "second loop", (t2-t1) ! print *, "second loop", (t2-t1)
! Initialize ! Initialize
@ -110,7 +114,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do i=nC(ispin)+1,nO(ispin) do i=nC(ispin)+1,nO(ispin)
do m=1,nS do m=1,nS
Dpim = e(p,ispin) - e(i,ispin) + Om(m) Dpim = e(p,ispin) - e(i,ispin) + Om(m)
Z(p,ispin) = Z(p,ispin) - rho(p,i,m,ispin)**2*(1d0-dexp(-2d0*eta*Dpim*Dpim))/Dpim**2 Z(p,ispin) = Z(p,ispin) - rho(p,i,m,ispin)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**2
end do end do
end do end do
end do end do
@ -123,7 +127,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do a=nO(ispin)+1,nBas-nR(ispin) do a=nO(ispin)+1,nBas-nR(ispin)
do m=1,nS do m=1,nS
Dpam = e(p,ispin) - e(a,ispin) - Om(m) Dpam = e(p,ispin) - e(a,ispin) - Om(m)
Z(p,ispin) = Z(p,ispin) - rho(p,a,m,ispin)**2*(1d0-dexp(-2d0*eta*Dpam*Dpam))/Dpam**2 Z(p,ispin) = Z(p,ispin) - rho(p,a,m,ispin)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**2
end do end do
end do end do
end do end do
@ -141,7 +145,7 @@ subroutine USRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
do a=nO(ispin)+1,nBas-nR(ispin) do a=nO(ispin)+1,nBas-nR(ispin)
do m=1,nS do m=1,nS
Diam = e(a,ispin) - e(i,ispin) + Om(m) Diam = e(a,ispin) - e(i,ispin) + Om(m)
EcGM = EcGM - rho(a,i,m,ispin)*rho(a,i,m,ispin)*(1d0-exp(-2d0*eta*Diam*Diam))/Diam EcGM = EcGM - rho(a,i,m,ispin)*rho(a,i,m,ispin)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
end do end do
end do end do
end do end do

2
src/GW/qsRGW.f90
View File

@ -195,7 +195,6 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
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@GW@RHF','singlet',nS,Om) if(print_W) call print_excitation_energies('phRPA@GW@RHF','singlet',nS,Om)
! Compute correlation part of the self-energy
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,rho)
@ -266,7 +265,6 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
c = matmul(c,cp) c = matmul(c,cp)
endif endif
call AOtoMO(nBas,nOrb,c,SigCp,SigC) call AOtoMO(nBas,nOrb,c,SigCp,SigC)
! Density matrix ! Density matrix