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quack
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fix bug in HF diis

This commit is contained in:
Pierre-Francois Loos 2023-07-23 22:03:42 +02:00
parent eb59072a2c
commit 4de7d1882d
7 changed files with 33 additions and 51 deletions
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4
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F T F F F F
F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
F F F F T F
# * unrestricted version available

2
src/GT/GTeh_self_energy_diag.f90
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@ -47,6 +47,7 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
eps = e(p) - e(i) + Om(m)
num = rhoL(i,p,m)*rhoR(i,p,m)
! num = 0.5d0*rhoL(p,i,m)*rhoL(p,i,m)
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -62,6 +63,7 @@ subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
eps = e(p) - e(a) - Om(m)
num = rhoL(p,a,m)*rhoR(p,a,m)
! num = 0.5d0*rhoL(p,a,m)*rhoL(p,a,m)
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2

22
src/GT/evGTeh.f90
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@ -69,8 +69,6 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rhoL(:,:,:)
double precision,allocatable :: rhoR(:,:,:)
double precision,allocatable :: eGTlin(:)
! Hello world
@ -102,7 +100,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Memory allocation
allocate(Aph(nS,nS),Bph(nS,nS),eGT(nBas),eOld(nBas),Z(nBas),Sig(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis),eGTlin(nBas))
rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
! Initialization
@ -149,23 +147,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Solve the quasi-particle equation
eGTlin(:) = eHF(:) + Sig(:)
! Linearized or graphical solution?
if(linearize) then
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eGT(:) = eGTlin(:)
else
! write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
! write(*,*)
end if
eGT(:) = eHF(:) + Sig(:)
! Convergence criteria

25
src/GW/GW_self_energy.f90
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@ -21,8 +21,7 @@ subroutine GW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
! Local variables
integer :: i,j,a,b
integer :: p,q,r
integer :: jb
integer :: p,q,m
double precision :: num,eps
! Output variables
@ -44,16 +43,16 @@ subroutine GW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
!$OMP PARALLEL &
!$OMP SHARED(Sig,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
!$OMP PRIVATE(jb,i,q,p,eps,num) &
!$OMP PRIVATE(m,i,q,p,eps,num) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
do jb=1,nS
do m=1,nS
do i=nC+1,nO
eps = e(p) - e(i) + Om(jb)
num = 2d0*rho(p,i,jb)*rho(q,i,jb)
eps = e(p) - e(i) + Om(m)
num = 2d0*rho(p,i,m)*rho(q,i,m)
Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -68,16 +67,16 @@ subroutine GW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
!$OMP PARALLEL &
!$OMP SHARED(Sig,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
!$OMP PRIVATE(jb,a,q,p,eps,num) &
!$OMP PRIVATE(m,a,q,p,eps,num) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
do jb=1,nS
do m=1,nS
do a=nO+1,nBas-nR
eps = e(p) - e(a) - Om(jb)
num = 2d0*rho(p,a,jb)*rho(q,a,jb)
eps = e(p) - e(a) - Om(m)
num = 2d0*rho(p,a,m)*rho(q,a,m)
Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -91,12 +90,12 @@ subroutine GW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
! Galitskii-Migdal correlation energy
EcGM = 0d0
do jb=1,nS
do m=1,nS
do a=nO+1,nBas-nR
do i=nC+1,nO
eps = e(a) - e(i) + Om(jb)
num = 4d0*rho(a,i,jb)*rho(a,i,jb)
eps = e(a) - e(i) + Om(m)
num = 4d0*rho(a,i,m)*rho(a,i,m)
EcGM = EcGM - num*eps/(eps**2 + eta**2)
end do

20
src/GW/GW_self_energy_diag.f90
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@ -20,7 +20,7 @@ subroutine GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
! Local variables
integer :: i,a,p,q,jb
integer :: i,a,p,m
double precision :: num,eps
! Output variables
@ -42,10 +42,10 @@ subroutine GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
do p=nC+1,nBas-nR
do i=nC+1,nO
do jb=1,nS
do m=1,nS
eps = e(p) - e(i) + Om(jb)
num = 2d0*rho(p,i,jb)**2
eps = e(p) - e(i) + Om(m)
num = 2d0*rho(p,i,m)**2
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -57,10 +57,10 @@ subroutine GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do jb=1,nS
do m=1,nS
eps = e(p) - e(a) - Om(jb)
num = 2d0*rho(p,a,jb)**2
eps = e(p) - e(a) - Om(m)
num = 2d0*rho(p,a,m)**2
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -73,10 +73,10 @@ subroutine GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
EcGM = 0d0
do i=nC+1,nO
do a=nO+1,nBas-nR
do jb=1,nS
do m=1,nS
eps = e(a) - e(i) + Om(jb)
num = 4d0*rho(a,i,jb)**2
eps = e(a) - e(i) + Om(m)
num = 4d0*rho(a,i,m)**2
EcGM = EcGM - num*eps/(eps**2 + eta**2)
end do

9
src/HF/HF.f90
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@ -39,7 +39,6 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
double precision :: start_HF ,end_HF ,t_HF
integer :: nSCF
integer :: n_diis
double precision :: ET
double precision :: EV
double precision :: EJ
@ -83,7 +82,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
end if
call wall_time(start_HF)
call RHF(maxSCF,thresh,n_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
call RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF)
@ -103,7 +102,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
unrestricted = .true.
call wall_time(start_HF)
call UHF(maxSCF,thresh,n_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
call UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF)
@ -127,7 +126,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
stop
end if
! call RMOM(maxSCF,thresh,n_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
! call RMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
end if
@ -141,7 +140,7 @@ subroutine HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_diis,gues
! Switch on the unrestricted flag
unrestricted = .true.
! call UMOM(maxSCF,thresh,n_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
! call UMOM(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc, &
! nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,epsHF,cHF,PHF)
end if

2
src/QuAcK/QuAcK.f90
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@ -479,7 +479,7 @@ program QuAcK
call cpu_time(start_GT)
call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
linGT,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb, &
PHF,cHF,epsHF)