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GF2 clean up

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This commit is contained in:
Pierre-Francois Loos 2021-03-06 15:27:35 +01:00
parent ab7cf0401e
commit 96fa82931d
4 changed files with 106 additions and 115 deletions
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51
src/MBPT/G0F2.f90
View File

@ -30,15 +30,11 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO
! Local variables ! Local variables
double precision :: eps
double precision :: V
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision,allocatable :: eGF2(:) double precision,allocatable :: eGF2(:)
double precision,allocatable :: Sig(:) double precision,allocatable :: SigC(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
integer :: i,j,a,b,p
! Hello world ! Hello world
write(*,*) write(*,*)
@ -49,7 +45,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO
! Memory allocation ! Memory allocation
allocate(Sig(nBas),Z(nBas),eGF2(nBas)) allocate(SigC(nBas),Z(nBas),eGF2(nBas))
if(linearize) then if(linearize) then
@ -60,56 +56,21 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO
! Frequency-dependent second-order contribution ! Frequency-dependent second-order contribution
Sig(:) = 0d0 call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z)
Z(:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eHF(p) + eHF(a) - eHF(i) - eHF(j)
V = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
Sig(p) = Sig(p) + V*eps/(eps**2 + eta**2)
Z(p) = Z(p) - V*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
do p=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eHF(p) + eHF(i) - eHF(a) - eHF(b)
V = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
Sig(p) = Sig(p) + V*eps/(eps**2 + eta**2)
Z(p) = Z(p) - V*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
Z(:) = 1d0/(1d0 - Z(:))
if(linearize) then if(linearize) then
eGF2(:) = eHF(:) + Z(:)*Sig(:) eGF2(:) = eHF(:) + Z(:)*SigC(:)
else else
eGF2(:) = eHF(:) + Sig(:) eGF2(:) = eHF(:) + SigC(:)
end if end if
! Print results ! Print results
call print_G0F2(nBas,nO,eHF,Sig,eGF2,Z) call print_G0F2(nBas,nO,eHF,SigC,eGF2,Z)
! Perform BSE2 calculation ! Perform BSE2 calculation

51
src/MBPT/evGF2.f90
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@ -37,19 +37,15 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
integer :: nSCF integer :: nSCF
integer :: n_diis integer :: n_diis
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: num
double precision :: eps
double precision :: Conv double precision :: Conv
double precision :: rcond double precision :: rcond
double precision,allocatable :: eGF2(:) double precision,allocatable :: eGF2(:)
double precision,allocatable :: eOld(:) double precision,allocatable :: eOld(:)
double precision,allocatable :: Sig(:) double precision,allocatable :: SigC(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:) double precision,allocatable :: e_diis(:,:)
integer :: i,j,a,b,p
! Hello world ! Hello world
write(*,*) write(*,*)
@ -60,7 +56,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
! Memory allocation ! Memory allocation
allocate(Sig(nBas),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis)) allocate(SigC(nBas),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
! Initialization ! Initialization
@ -80,50 +76,15 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
! Frequency-dependent second-order contribution ! Frequency-dependent second-order contribution
Sig(:) = 0d0 call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
Z(:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
do p=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
Z(:) = 1d0/(1d0 - Z(:))
if(linearize) then if(linearize) then
eGF2(:) = eHF(:) + Z(:)*Sig(:) eGF2(:) = eHF(:) + Z(:)*SigC(:)
else else
eGF2(:) = eHF(:) + Sig(:) eGF2(:) = eHF(:) + SigC(:)
end if end if
@ -131,7 +92,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
! Print results ! Print results
call print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2) call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF2)
! DIIS extrapolation ! DIIS extrapolation

46
src/MBPT/self_energy_GF2.f90
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@ -1,6 +1,6 @@
subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) subroutine self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor ! Compute diagonal part of the GF2 self-energy and its renormalization factor
implicit none implicit none
include 'parameters.h' include 'parameters.h'
@ -16,53 +16,49 @@ subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Local variables ! Local variables
integer :: i,j,a,b integer :: i,j,a,b
integer :: p,q integer :: p
double precision :: eps double precision :: eps
double precision :: num double precision :: num
! Output variables ! Output variables
double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: SigC(nBas)
double precision,intent(out) :: Z(nBas) double precision,intent(out) :: Z(nBas)
! Initialize ! Initialize
SigC(:,:) = 0d0 SigC(:) = 0d0
Z(:) = 0d0 Z(:) = 0d0
! Compute GF2 self-energy ! Compute GF2 self-energy
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do q=nC+1,nBas-nR do i=nC+1,nO
do i=nC+1,nO do j=nC+1,nO
do j=nC+1,nO do a=nO+1,nBas-nR
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j) eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j) num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2) SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do end do
end do end do
end do end do
end do end do
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do q=nC+1,nBas-nR do i=nC+1,nO
do i=nC+1,nO do a=nO+1,nBas-nR
do a=nO+1,nBas-nR do b=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b) eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b) num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2) SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do end do
end do end do
end do end do
@ -70,4 +66,4 @@ subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
end subroutine self_energy_GF2 end subroutine self_energy_GF2_diag

73
src/MBPT/self_energy_GF2_diag.f90 Normal file
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@ -0,0 +1,73 @@
subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF2(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: i,j,a,b
integer :: p,q
double precision :: eps
double precision :: num
! Output variables
double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: Z(nBas)
! Initialize
SigC(:,:) = 0d0
Z(:) = 0d0
! Compute GF2 self-energy
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j)
SigC(p,q) = SigC(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
end do
end do
end do
end do
end do
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b)
SigC(p,q) = SigC(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
end do
end do
end do
end do
end do
Z(:) = 1d0/(1d0 - Z(:))
end subroutine self_energy_GF2