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rename UGW routines

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This commit is contained in:
Pierre-Francois Loos 2023-07-27 21:59:18 +02:00
parent 6b56acf66b
commit eee5f6bac8
16 changed files with 298 additions and 360 deletions
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13
src/GW/UG0W0.f90
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@ -118,7 +118,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Excitation densities ! ! Excitation densities !
!----------------------! !----------------------!
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
!------------------------------------------------! !------------------------------------------------!
! Compute self-energy and renormalization factor ! ! Compute self-energy and renormalization factor !
@ -131,8 +131,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
else else
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM) call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,Z,EcGM)
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
end if end if
@ -154,8 +153,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Find graphical solution of the QP equation ! Find graphical solution of the QP equation
do is=1,nspin do is=1,nspin
call unrestricted_QP_graph(nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eta,eHF(:,is), & call UGW_QP_graph(nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eta,eHF(:,is), &
OmRPA,rho_RPA(:,:,:,is),eGWlin(:,is),eGW(:,is)) OmRPA,rho_RPA(:,:,:,is),eGWlin(:,is),eGW(:,is))
end do end do
end if end if
@ -177,8 +176,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
if(BSE) then if(BSE) then
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, & call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then

4
src/GW/unrestricted_QP_graph.f90 → src/GW/UGW_QP_graph.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW) subroutine UGW_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
! Compute the graphical solution of the QP equation ! Compute the graphical solution of the QP equation
@ -80,4 +80,4 @@ subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eG
end do end do
end subroutine unrestricted_QP_graph end subroutine

4
src/GW/unrestricted_excitation_density.f90 → src/GW/UGW_excitation_density.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho) subroutine UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
! Compute excitation densities for unrestricted reference ! Compute excitation densities for unrestricted reference
@ -103,4 +103,4 @@ subroutine unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ER
enddo enddo
enddo enddo
end subroutine unrestricted_excitation_density end subroutine

6
src/GW/UGW_phACFDT.f90
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@ -95,7 +95,7 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,s
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
! Spin-conserved manifold ! Spin-conserved manifold
@ -122,7 +122,7 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,s
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if
@ -176,7 +176,7 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,s
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if

8
src/GW/unrestricted_Bethe_Salpeter.f90 → src/GW/UGW_phBSE.f90
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@ -1,6 +1,6 @@
subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta, & subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,S,ERI_aaaa,ERI_aabb,ERI_bbbb, & nBas,nC,nO,nV,nR,nS,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cW,eW,eGW,EcBSE) dipole_int_aa,dipole_int_bb,cW,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies ! Compute the Bethe-Salpeter excitation energies
@ -82,7 +82,7 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_f
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) eW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
!----------------------------! !----------------------------!

6
src/GW/unrestricted_Bethe_Salpeter_A_matrix.f90 → src/GW/UGW_phBSE_static_kernel_A.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,eGW, & subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega,rho,A_lr) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega,rho,A_lr)
! Compute the extra term for Bethe-Salpeter equation for linear response in the unrestricted formalism ! Compute the extra term for Bethe-Salpeter equation for linear response in the unrestricted formalism
@ -149,4 +149,4 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
end if end if
end subroutine unrestricted_Bethe_Salpeter_A_matrix end subroutine

6
src/GW/unrestricted_Bethe_Salpeter_B_matrix.f90 → src/GW/UGW_phBSE_static_kernel_B.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, & subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega,rho,B_lr) ERI_aaaa,ERI_aabb,ERI_bbbb,Omega,rho,B_lr)
! Compute the extra term for Bethe-Salpeter equation for linear response ! Compute the extra term for Bethe-Salpeter equation for linear response
@ -150,4 +150,4 @@ subroutine unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
end if end if
end subroutine unrestricted_Bethe_Salpeter_B_matrix end subroutine

134
src/GW/UGW_self_energy.f90 Normal file
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@ -0,0 +1,134 @@
subroutine UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,Sig,Z,EcGM)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Om(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,q,m
double precision :: num,eps
! Output variables
double precision,intent(out) :: Sig(nBas,nBas,nspin)
double precision,intent(out) :: Z(nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
Sig(:,:,:) = 0d0
Z(:,:) = 0d0
EcGM(:) = 0d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do m=1,nSt
eps = e(p,1) - e(i,1) + Om(m)
num = rho(p,i,m,1)*rho(q,i,m,1)
Sig(p,q,1) = Sig(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do m=1,nSt
eps = e(p,1) - e(a,1) - Om(m)
num = rho(p,a,m,1)*rho(q,a,m,1)
Sig(p,q,1) = Sig(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do m=1,nSt
eps = e(a,1) - e(i,1) + Om(m)
num = rho(a,i,m,1)**2
EcGM(1) = EcGM(1) - num*eps/(eps**2 + eta**2)
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do m=1,nSt
eps = e(p,2) - e(i,2) + Om(m)
num = rho(p,i,m,2)*rho(q,i,m,2)
Sig(p,q,2) = Sig(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do m=1,nSt
eps = e(p,2) - e(a,2) - Om(m)
num = rho(p,a,m,2)*rho(q,a,m,2)
Sig(p,q,2) = Sig(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do m=1,nSt
eps = e(a,2) - e(i,2) + Om(m)
num = rho(a,i,m,2)**2
EcGM(2) = EcGM(2) - num*eps/(eps**2 + eta**2)
end do
end do
end do
! Compute renormalization factor from derivative
Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine

126
src/GW/UGW_self_energy_diag.f90 Normal file
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@ -0,0 +1,126 @@
subroutine UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Om,rho,Sig,Z,EcGM)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Om(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,m
double precision :: num,eps
! Output variables
double precision,intent(out) :: Sig(nBas,nspin)
double precision,intent(out) :: Z(nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
Sig(:,:) = 0d0
Z(:,:) = 0d0
EcGM(:) = 0d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do m=1,nSt
eps = e(p,1) - e(i,1) + Om(m)
num = rho(p,i,m,1)**2
Sig(p,1) = Sig(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do m=1,nSt
eps = e(p,1) - e(a,1) - Om(m)
num = rho(p,a,m,1)**2
Sig(p,1) = Sig(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do m=1,nSt
eps = e(a,1) - e(i,1) + Om(m)
num = rho(a,i,m,1)**2
EcGM(1) = EcGM(1) - num*eps/(eps**2 + eta**2)
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do m=1,nSt
eps = e(p,2) - e(i,2) + Om(m)
num = rho(p,i,m,2)**2
Sig(p,2) = Sig(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do m=1,nSt
eps = e(p,2) - e(a,2) - Om(m)
num = rho(p,a,m,2)**2
Sig(p,2) = Sig(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do m=1,nSt
eps = e(a,2) - e(i,2) + Om(m)
num = rho(a,i,m,2)**2
EcGM(2) = EcGM(2) - num*eps/(eps**2 + eta**2)
end do
end do
end do
! Compute renormalization factor from derivative
Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine

9
src/GW/evUGW.f90
View File

@ -135,7 +135,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Excitation densities ! ! Excitation densities !
!----------------------! !----------------------!
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
!------------------------------------------------! !------------------------------------------------!
! Compute self-energy and renormalization factor ! ! Compute self-energy and renormalization factor !
@ -148,8 +148,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
else else
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM) call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,Z,EcGM)
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
end if end if
@ -222,8 +221,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
if(BSE) then if(BSE) then
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, & call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eGW,eGW,EcBSE) S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eGW,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then

9
src/GW/qsUGW.f90
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@ -204,7 +204,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Excitation densities ! ! Excitation densities !
!----------------------! !----------------------!
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
!------------------------------------------------! !------------------------------------------------!
! Compute self-energy and renormalization factor ! ! Compute self-energy and renormalization factor !
@ -217,8 +217,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
else else
call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM) call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,Z,EcGM)
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
end if end if
@ -362,8 +361,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
if(BSE) then if(BSE) then
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, & call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,c,eGW,eGW,EcBSE) S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,c,eGW,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then

90
src/GW/unrestricted_renormalization_factor.f90
View File

@ -1,90 +0,0 @@
subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,Z)
! Compute the renormalization factor in the unrestricted formalism
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,jb
double precision :: eps
! Output variables
double precision,intent(out) :: Z(nBas,nspin)
! Initialize
Z(:,:) = 0d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the renormalization factor
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
Z(p,1) = Z(p,1) + rho(p,i,jb,1)**2*(eps/(eps**2 + eta**2))**2
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
Z(p,1) = Z(p,1) + rho(p,a,jb,1)**2*(eps/(eps**2 + eta**2))**2
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
Z(p,2) = Z(p,2) + rho(p,i,jb,2)**2*(eps/(eps**2 + eta**2))**2
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
Z(p,2) = Z(p,2) + rho(p,a,jb,2)**2*(eps/(eps**2 + eta**2))**2
end do
end do
end do
! Final rescaling
Z(:,:) = 1d0/(1d0 + Z(:,:))
end subroutine unrestricted_renormalization_factor

118
src/GW/unrestricted_self_energy_correlation.f90
View File

@ -1,118 +0,0 @@
subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,q,jb
double precision :: eps
! Output variables
double precision,intent(out) :: SigC(nBas,nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
SigC(:,:,:) = 0d0
EcGM(:) = 0d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
SigC(p,q,1) = SigC(p,q,1) + rho(p,i,jb,1)*rho(q,i,jb,1)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
SigC(p,q,1) = SigC(p,q,1) + rho(p,a,jb,1)*rho(q,a,jb,1)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(a,1) - e(i,1) + Omega(jb)
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*eps/(eps**2 + eta**2)
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
SigC(p,q,2) = SigC(p,q,2) + rho(p,i,jb,2)*rho(q,i,jb,2)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
SigC(p,q,2) = SigC(p,q,2) + rho(p,a,jb,2)*rho(q,a,jb,2)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(a,2) - e(i,2) + Omega(jb)
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*eps/(eps**2 + eta**2)
end do
end do
end do
end subroutine unrestricted_self_energy_correlation

111
src/GW/unrestricted_self_energy_correlation_diag.f90
View File

@ -1,111 +0,0 @@
subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,q,jb
double precision :: eps
! Output variables
double precision,intent(out) :: SigC(nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
SigC(:,:) = 0d0
EcGM(:) = 0d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
SigC(p,1) = SigC(p,1) + rho(p,i,jb,1)**2*eps/(eps**2 + eta**2)
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
SigC(p,1) = SigC(p,1) + rho(p,a,jb,1)**2*eps/(eps**2 + eta**2)
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(a,1) - e(i,1) + Omega(jb)
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*eps/(eps**2 + eta**2)
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
SigC(p,2) = SigC(p,2) + rho(p,i,jb,2)**2*eps/(eps**2 + eta**2)
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
SigC(p,2) = SigC(p,2) + rho(p,a,jb,2)**2*eps/(eps**2 + eta**2)
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(a,2) - e(i,2) + Omega(jb)
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*eps/(eps**2 + eta**2)
end do
end do
end do
end subroutine unrestricted_self_energy_correlation_diag

8
src/LR/phULR.f90
View File

@ -57,8 +57,8 @@ subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e,
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(BSE) & if(BSE) &
call unrestricted_Bethe_Salpeter_A_matrix(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, & call UGW_phBSE_static_kernel_A(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Aph) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Aph)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
@ -75,8 +75,8 @@ subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e,
call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
if(BSE) & if(BSE) &
call unrestricted_Bethe_Salpeter_B_matrix(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, & call UGW_phBSE_static_kernel_B(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Bph) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Bph)
! Build A + B and A - B matrices ! Build A + B and A - B matrices

6
src/RPA/phUACFDT.f90
View File

@ -94,7 +94,7 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
! Spin-conserved manifold ! Spin-conserved manifold
@ -121,7 +121,7 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if
@ -175,7 +175,7 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, & call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
end if end if