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looking for a bug in UGW_phBSE

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Pierre-Francois Loos 2024-10-15 02:14:51 +08:00
parent 2472e632f8
commit ba01dd71fa
8 changed files with 95 additions and 90 deletions
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8
src/GW/UG0W0.f90
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@ -115,8 +115,8 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
isp_W = 1 isp_W = 1
call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY) call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
@ -172,8 +172,8 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
! Compute RPA correlation energy ! Compute RPA correlation energy
call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY) call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)

15
src/GW/UGW_phACFDT.f90
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@ -118,10 +118,8 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,spin_conserved,spin_flip,
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_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) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KA)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,KA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KB)
call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,KB)
! Spin-conserved manifold ! Spin-conserved manifold
@ -152,10 +150,8 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,spin_conserved,spin_flip,
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_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) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda, & call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,KA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB)
call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,KB)
end if end if
@ -218,6 +214,9 @@ subroutine UGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,spin_conserved,spin_flip,
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_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) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA)
call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB)
end if end if
call phULR_A(isp_W,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) call phULR_A(isp_W,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)

67
src/GW/UGW_phBSE.f90
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@ -37,6 +37,13 @@ subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_fli
integer :: ispin integer :: ispin
integer :: isp_W integer :: isp_W
logical :: dRPA = .false.
logical :: dRPA_W = .true.
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: KA(:,:)
double precision,allocatable :: KB(:,:)
double precision :: EcRPA double precision :: EcRPA
double precision,allocatable :: OmRPA(:) double precision,allocatable :: OmRPA(:)
@ -64,30 +71,35 @@ subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_fli
nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1)) nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
nS_sf = nS_ab + nS_ba nS_sf = nS_ab + nS_ba
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin)) ! TDA
!-----!
! TDA !
!-----!
if(TDA) then if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated in phBSE!' write(*,*) 'Tamm-Dancoff approximation activated in phBSE!'
write(*,*) write(*,*)
end if end if
! Initialization
EcBSE(:) = 0d0
!--------------------------! !--------------------------!
! Spin-conserved screening ! ! Spin-conserved screening !
!--------------------------! !--------------------------!
isp_W = 1 isp_W = 1
EcRPA = 0d0
! Compute spin-conserved RPA screening ! Compute spin-conserved RPA screening
call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc))
eW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_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) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
deallocate(Aph,Bph)
!----------------------------! !----------------------------!
! Spin-conserved excitations ! ! Spin-conserved excitations !
@ -96,14 +108,23 @@ subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_fli
if(spin_conserved) then if(spin_conserved) then
ispin = 1 ispin = 1
EcBSE(ispin) = 0d0
allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc),KA(nS_sc,nS_sc),KB(nS_sc,nS_sc))
allocate(OmBSE(nS_sc),XpY_BSE(nS_sc,nS_sc),XmY_BSE(nS_sc,nS_sc)) allocate(OmBSE(nS_sc),XpY_BSE(nS_sc,nS_sc),XmY_BSE(nS_sc,nS_sc))
! Compute spin-conserved BSE excitation energies ! Compute spin-conserved BSE excitation energies
call phULR(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KA)
if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KB)
Aph(:,:) = Aph(:,:) + KA(:,:)
! if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
call phULR(TDA,nS_aa,nS_bb,nS_sc,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
call print_excitation_energies('phBSE@GW@UHF','spin-conserved',nS_sc,OmBSE) call print_excitation_energies('phBSE@GW@UHF','spin-conserved',nS_sc,OmBSE)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
cW,S,OmBSE,XpY_BSE,XmY_BSE) cW,S,OmBSE,XpY_BSE,XmY_BSE)
@ -117,6 +138,7 @@ subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_fli
eW,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, & eW,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE) OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE)
deallocate(Aph,Bph,KA,KB)
deallocate(OmBSE,XpY_BSE,XmY_BSE) deallocate(OmBSE,XpY_BSE,XmY_BSE)
end if end if
@ -128,17 +150,21 @@ subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_fli
if(spin_flip) then if(spin_flip) then
ispin = 2 ispin = 2
EcBSE(ispin) = 0d0
! Memory allocation allocate(Aph(nS_sf,nS_sf),Bph(nS_sf,nS_sf),KA(nS_sf,nS_sf),KB(nS_sf,nS_sf))
allocate(OmBSE(nS_sf),XpY_BSE(nS_sf,nS_sf),XmY_BSE(nS_sf,nS_sf)) allocate(OmBSE(nS_sf),XpY_BSE(nS_sf,nS_sf),XmY_BSE(nS_sf,nS_sf))
! Compute spin-flip BSE excitation energies ! Compute spin-conserved BSE excitation energies
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,1d0, & call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sf,1d0,OmRPA,rho_RPA,KA)
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin), & if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sf,1d0,OmRPA,rho_RPA,KB)
OmBSE,XpY_BSE,XmY_BSE)
Aph(:,:) = Aph(:,:) + KA(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
call phULR(TDA,nS_aa,nS_bb,nS_sc,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
call print_excitation_energies('phBSE@GW@UHF','spin-flip',nS_sf,OmBSE) call print_excitation_energies('phBSE@GW@UHF','spin-flip',nS_sf,OmBSE)
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
@ -153,17 +179,16 @@ subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_fli
eW,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, & eW,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE) OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE)
deallocate(Aph,Bph,KA,KB)
deallocate(OmBSE,XpY_BSE,XmY_BSE) deallocate(OmBSE,XpY_BSE,XmY_BSE)
end if end if
! Scale properly correlation energy if exchange is included in interaction kernel ! Scale properly correlation energy if exchange is included in interaction kernel
if(exchange_kernel) then if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1) EcBSE(:) = 0.5d0*EcBSE(:)
EcBSE(2) = 0.5d0*EcBSE(2)
else else

35
src/GW/UGW_phBSE_static_kernel_A.f90
View File

@ -1,5 +1,4 @@
subroutine UGW_phBSE_static_kernel_A(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,Om,rho,KA)
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
@ -20,11 +19,7 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
integer,intent(in) :: nS_sc integer,intent(in) :: nS_sc
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: eGW(nBas,nspin) double precision,intent(in) :: Om(nS_sc)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(nS_sc)
double precision,intent(in) :: rho(nBas,nBas,nS_sc,nspin) double precision,intent(in) :: rho(nBas,nBas,nS_sc,nspin)
! Local variables ! Local variables
@ -35,7 +30,7 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
! Output variables ! Output variables
double precision,intent(out) :: A_lr(nSt,nSt) double precision,intent(out) :: KA(nSt,nSt)
!--------------------------------------------------! !--------------------------------------------------!
! Build BSE matrix for spin-conserving transitions ! ! Build BSE matrix for spin-conserving transitions !
@ -56,11 +51,11 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Om(kc)/eps
end do end do
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI_aaaa(i,b,j,a) + 2d0*lambda*chi KA(ia,jb) = KA(ia,jb) + 2d0*lambda*chi
end do end do
end do end do
@ -80,11 +75,11 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps chi = chi + rho(i,j,kc,2)*rho(a,b,kc,2)*Om(kc)/eps
end do end do
A_lr(nSa+ia,nSa+jb) = A_lr(nSa+ia,nSa+jb) - lambda*ERI_bbbb(i,b,j,a) + 2d0*lambda*chi KA(nSa+ia,nSa+jb) = KA(nSa+ia,nSa+jb) + 2d0*lambda*chi
end do end do
end do end do
@ -112,11 +107,11 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,2)*Omega(kc)/eps chi = chi + rho(i,j,kc,1)*rho(a,b,kc,2)*Om(kc)/eps
end do end do
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI_aabb(i,b,j,a) + 2d0*lambda*chi KA(ia,jb) = KA(ia,jb) + 2d0*lambda*chi
end do end do
end do end do
@ -136,11 +131,11 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,j,kc,2)*rho(a,b,kc,1)*Omega(kc)/eps chi = chi + rho(i,j,kc,2)*rho(a,b,kc,1)*Om(kc)/eps
end do end do
A_lr(nSa+ia,nSa+jb) = A_lr(nSa+ia,nSa+jb) - lambda*ERI_aabb(b,i,a,j) + 2d0*lambda*chi KA(nSa+ia,nSa+jb) = KA(nSa+ia,nSa+jb) + 2d0*lambda*chi
end do end do
end do end do

34
src/GW/UGW_phBSE_static_kernel_B.f90
View File

@ -1,5 +1,4 @@
subroutine UGW_phBSE_static_kernel_B(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,Om,rho,KB)
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
@ -20,10 +19,7 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
integer,intent(in) :: nS_sc integer,intent(in) :: nS_sc
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: Om(nS_sc)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(nS_sc)
double precision,intent(in) :: rho(nBas,nBas,nS_sc,nspin) double precision,intent(in) :: rho(nBas,nBas,nS_sc,nspin)
! Local variables ! Local variables
@ -34,7 +30,7 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
! Output variables ! Output variables
double precision,intent(out) :: B_lr(nSt,nSt) double precision,intent(out) :: KB(nSt,nSt)
!--------------------------------------------------! !--------------------------------------------------!
! Build BSE matrix for spin-conserving transitions ! ! Build BSE matrix for spin-conserving transitions !
@ -55,11 +51,11 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Om(kc)/eps
end do end do
B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI_aaaa(i,j,b,a) + 2d0*lambda*chi KB(ia,jb) = KB(ia,jb) + 2d0*lambda*chi
end do end do
end do end do
@ -80,11 +76,11 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps chi = chi + rho(i,b,kc,2)*rho(a,j,kc,2)*Om(kc)/eps
end do end do
B_lr(nSa+ia,nSa+jb) = B_lr(nSa+ia,nSa+jb) - lambda*ERI_bbbb(i,j,b,a) + 2d0*lambda*chi KB(nSa+ia,nSa+jb) = KB(nSa+ia,nSa+jb) + 2d0*lambda*chi
end do end do
end do end do
@ -113,11 +109,11 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,2)*Omega(kc)/eps chi = chi + rho(i,b,kc,1)*rho(a,j,kc,2)*Om(kc)/eps
end do end do
B_lr(ia,nSa+jb) = B_lr(ia,nSa+jb) - lambda*ERI_aabb(i,j,b,a) + 2d0*lambda*chi KB(ia,nSa+jb) = KB(ia,nSa+jb) + 2d0*lambda*chi
end do end do
end do end do
@ -137,11 +133,11 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
chi = 0d0 chi = 0d0
do kc=1,nS_sc do kc=1,nS_sc
eps = Omega(kc)**2 + eta**2 eps = Om(kc)**2 + eta**2
chi = chi + rho(i,b,kc,2)*rho(a,j,kc,1)*Omega(kc)/eps chi = chi + rho(i,b,kc,2)*rho(a,j,kc,1)*Om(kc)/eps
end do end do
B_lr(nSa+ia,jb) = B_lr(nSa+ia,jb) - lambda*ERI_aabb(j,i,a,b) + 2d0*lambda*chi KB(nSa+ia,jb) = KB(nSa+ia,jb) + 2d0*lambda*chi
end do end do
end do end do

10
src/LR/phULR.f90
View File

@ -34,12 +34,6 @@ subroutine phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
allocate(ApB(nSt,nSt),AmB(nSt,nSt),AmBSq(nSt,nSt),AmBIv(nSt,nSt),Z(nSt,nSt)) allocate(ApB(nSt,nSt),AmB(nSt,nSt),AmBSq(nSt,nSt),AmBIv(nSt,nSt),Z(nSt,nSt))
! Build A and B matrices
! if(BSE) &
! 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,Om,rho,Aph)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
if(TDA) then if(TDA) then
@ -51,10 +45,6 @@ subroutine phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
else else
! if(BSE) &
! call UGW_phBSE_static_kernel_B(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,Bph)
ApB(:,:) = Aph(:,:) + Bph(:,:) ApB(:,:) = Aph(:,:) + Bph(:,:)
AmB(:,:) = Aph(:,:) - Bph(:,:) AmB(:,:) = Aph(:,:) - Bph(:,:)

14
src/LR/phULR_transition_vectors.f90
View File

@ -1,4 +1,4 @@
subroutine phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Omega,XpY,XmY) subroutine phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
! Print transition vectors for linear response calculation ! Print transition vectors for linear response calculation
@ -21,14 +21,14 @@ subroutine phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole
double precision :: dipole_int_bb(nBas,nBas,ncart) double precision :: dipole_int_bb(nBas,nBas,ncart)
double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: c(nBas,nBas,nspin)
double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: Omega(nSt) double precision,intent(in) :: Om(nSt)
double precision,intent(in) :: XpY(nSt,nSt) double precision,intent(in) :: XpY(nSt,nSt)
double precision,intent(in) :: XmY(nSt,nSt) double precision,intent(in) :: XmY(nSt,nSt)
! Local variables ! Local variables
integer :: ia,jb,j,b integer :: ia,jb,j,b
integer :: maxS = 20 integer :: maxS = 10
double precision,parameter :: thres_vec = 0.1d0 double precision,parameter :: thres_vec = 0.1d0
double precision,allocatable :: X(:) double precision,allocatable :: X(:)
double precision,allocatable :: Y(:) double precision,allocatable :: Y(:)
@ -44,11 +44,11 @@ subroutine phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole
os(:) = 0d0 os(:) = 0d0
if(ispin == 1) call phULR_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS, & if(ispin == 1) call phULR_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS, &
dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os) dipole_int_aa,dipole_int_bb,Om,XpY,XmY,os)
! Compute <S**2> ! Compute <S**2>
call S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S,Omega,XpY,XmY,S2) call S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S,Om,XpY,XmY,S2)
! Print details about spin-conserved excitations ! Print details about spin-conserved excitations
@ -61,7 +61,7 @@ subroutine phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole
print*,'-------------------------------------------------------------' print*,'-------------------------------------------------------------'
write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') & write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia) ' Excitation n. ',ia,': ',Om(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia)
print*,'-------------------------------------------------------------' print*,'-------------------------------------------------------------'
! Spin-up transitions ! Spin-up transitions
@ -117,7 +117,7 @@ subroutine phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole
print*,'-------------------------------------------------------------' print*,'-------------------------------------------------------------'
write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') & write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia) ' Excitation n. ',ia,': ',Om(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia)
print*,'-------------------------------------------------------------' print*,'-------------------------------------------------------------'
! Spin-up transitions ! Spin-up transitions

2
src/LR/print_excitation_energies.f90
View File

@ -14,7 +14,7 @@ subroutine print_excitation_energies(method,manifold,nS,Om)
! Local variables ! Local variables
integer,parameter :: maxS = 20 integer,parameter :: maxS = 10
integer :: m integer :: m
write(*,*) write(*,*)