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G0W0+SOSEX (to be tested)

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This commit is contained in:
arjanberger10 2019-02-19 00:02:56 +01:00
parent 28ca539933
commit 609615bd3a
4 changed files with 93 additions and 6 deletions
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10
src/MCQC/G0W0.f90
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@ -18,7 +18,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
logical :: dRPA
integer :: ispin
double precision :: EcRPA
double precision :: EcRPA,EcGM
double precision,allocatable :: H(:,:),SigmaC(:),Z(:)
double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
@ -64,12 +64,12 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
! Compute correlation part of the self-energy
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
call excitation_density_from_MO(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX_from_MO(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),SigmaC)
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC)
! COHSEX static approximation
@ -90,7 +90,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
! Dump results
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigmaC,Z,eG0W0,EcRPA)
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigmaC,Z,eG0W0,EcRPA,EcGM)
! Plot stuff

35
src/MCQC/excitation_density_SOSEX_from_MO.f90 Normal file
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@ -0,0 +1,35 @@
subroutine excitation_density_SOSEX_from_MO(nBas,nC,nO,nR,nS,G,XpY,rho)
! Compute excitation densities
implicit none
! Input variables
integer,intent(in) :: nBas,nC,nO,nR,nS
double precision,intent(in) :: G(nBas,nBas,nBas,nBas),XpY(nS,nS)
! Local variables
integer :: ia,jb,x,y,j,b
! Output variables
double precision,intent(out) :: rho(nBas,nBas,nS)
rho(:,:,:) = 0d0
do ia=1,nS
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
rho(x,y,ia) = rho(x,y,ia) + G(x,y,b,j)*XpY(ia,jb)
enddo
enddo
enddo
enddo
enddo
end subroutine excitation_density_SOSEX_from_MO

35
src/MCQC/excitation_density_from_MO.f90 Normal file
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@ -0,0 +1,35 @@
subroutine excitation_density_from_MO(nBas,nC,nO,nR,nS,G,XpY,rho)
! Compute excitation densities
implicit none
! Input variables
integer,intent(in) :: nBas,nC,nO,nR,nS
double precision,intent(in) :: G(nBas,nBas,nBas,nBas),XpY(nS,nS)
! Local variables
integer :: ia,jb,x,y,j,b
! Output variables
double precision,intent(out) :: rho(nBas,nBas,nS)
rho(:,:,:) = 0d0
do ia=1,nS
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
rho(x,y,ia) = rho(x,y,ia) + G(x,y,j,b)*XpY(ia,jb)
enddo
enddo
enddo
enddo
enddo
end subroutine excitation_density_from_MO

19
src/MCQC/self_energy_correlation_diag.f90
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@ -64,6 +64,8 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
enddo
enddo
! GM correlation energy
EcGM=0d0
do i=nC+1,nO
EcGM = EcGM + SigC(i)
@ -105,7 +107,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
enddo
enddo
! GM correlation energy
! GM correlation energy
EcGM=0d0
do i=nC+1,nO
@ -153,6 +155,21 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
enddo
enddo
! GM correlation energy
do i=nC+1,nO
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(a) - e(i) + Omega(jb)
EcGM = EcGM + 2d0*rho(a,i,jb)*rhox(a,i,jb)/eps
enddo
enddo
enddo
enddo
endif
endif