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UBSE

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Pierre-Francois Loos 2020-09-22 22:14:08 +02:00
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commit 8f5b1779de
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151
src/QuAcK/unrestricted_Bethe_Salpeter.f90 Normal file
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subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb, &
eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
! Compute the Bethe-Salpeter excitation energies
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
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) :: nSa
integer,intent(in) :: nSb
integer,intent(in) :: nSt
double precision,intent(in) :: eW(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin)
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 :: OmRPA(nSt)
double precision :: XpY_RPA(nSt,nSt)
double precision :: XmY_RPA(nSt,nSt)
double precision :: rho_RPA(nBas,nBas,nSt,nspin)
! Local variables
integer :: ispin
integer :: isp_W
double precision,allocatable :: OmBSE(:)
double precision,allocatable :: XpY_BSE(:,:)
double precision,allocatable :: XmY_BSE(:,:)
! Output variables
double precision,intent(out) :: EcRPA
double precision,intent(out) :: EcBSE
! Memory allocation
allocate(OmBSE(nSt),XpY_BSE(nSt,nSt),XmY_BSE(nSt,nSt))
!----------------------------!
! Spin-conserved excitations !
!----------------------------!
if(spin_conserved) then
ispin = 1
isp_W = 1
EcBSE = 0d0
! Compute spin-conserved RPA screening
call unrestricted_linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0, &
eW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
! Compute BSE excitation energies
OmBSE(:) = OmRPA(:)
call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
call print_excitation('BSE@UG0W0',5,nSt,OmBSE)
!-------------------------------------------------
! Compute the dynamical screening at the BSE level
!-------------------------------------------------
! if(dBSE) then
! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
!
! if(evDyn) then
!
! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
! else
!
! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
! end if
! end if
end if
!-----------------------!
! Spin-flip excitations !
!-----------------------!
!if(spin_flip) then
! ispin = 2
! isp_W = 1
! EcBSE(ispin) = 0d0
! ! Compute (singlet) RPA screening
! call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
! rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
! ! Compute BSE excitation energies
! OmBSE(:,ispin) = OmRPA(:,ispin)
! call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
! rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
! call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
!-------------------------------------------------
! Compute the dynamical screening at the BSE level
!-------------------------------------------------
! if(dBSE) then
! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
! if(evDyn) then
!
! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), &
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
! else
!
! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), &
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
! end if
! end if
! end if
end subroutine unrestricted_Bethe_Salpeter

140
src/QuAcK/unrestricted_Bethe_Salpeter_A_matrix.f90 Normal file
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subroutine unrestricted_Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,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
implicit none
include 'parameters.h'
! Input variables
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) :: nSa
integer,intent(in) :: nSb
integer,intent(in) :: nSt
double precision,intent(in) :: eta
double precision,intent(in) :: lambda
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(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kc
! Output variables
double precision,intent(out) :: A_lr(nSt,nSt)
!--------------------------------!
! Build part A of the BSE matrix !
!--------------------------------!
! alpha-alpha block
ia = 0
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
ia = ia + 1
jb = 0
do j=nC(1)+1,nO(1)
do b=nO(1)+1,nBas-nR(1)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps &
+ rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps
enddo
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI_aaaa(i,b,j,a) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
! alpha-beta block
ia = 0
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
ia = ia + 1
jb = 0
do j=nC(2)+1,nO(2)
do b=nO(2)+1,nBas-nR(2)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps &
+ rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps
enddo
A_lr(ia,nSa+jb) = A_lr(ia,nSa+jb) - lambda*ERI_aabb(i,b,j,a) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
! beta-alpha block
ia = 0
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
ia = ia + 1
jb = 0
do j=nC(1)+1,nO(1)
do b=nO(1)+1,nBas-nR(1)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps &
+ rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps
enddo
A_lr(nSa+ia,jb) = A_lr(nSa+ia,jb) - lambda*ERI_aabb(b,i,a,j) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
! beta-beta block
ia = 0
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
ia = ia + 1
jb = 0
do j=nC(2)+1,nO(2)
do b=nO(2)+1,nBas-nR(2)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,1)*Omega(kc)/eps &
+ rho(i,j,kc,2)*rho(a,b,kc,2)*Omega(kc)/eps
enddo
A_lr(nSa+ia,nSa+jb) = A_lr(nSa+ia,nSa+jb) - lambda*ERI_bbbb(i,b,j,a) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine unrestricted_Bethe_Salpeter_A_matrix

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src/QuAcK/unrestricted_Bethe_Salpeter_B_matrix.f90 Normal file
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subroutine unrestricted_Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega,rho,B_lr)
! Compute the extra term for Bethe-Salpeter equation for linear response
implicit none
include 'parameters.h'
! Input variables
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) :: nSa
integer,intent(in) :: nSb
integer,intent(in) :: nSt
double precision,intent(in) :: eta
double precision,intent(in) :: lambda
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(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kc
! Output variables
double precision,intent(out) :: B_lr(nSt,nSt)
! alpha-alpha block
ia = 0
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
ia = ia + 1
jb = 0
do j=nC(1)+1,nO(1)
do b=nO(1)+1,nBas-nR(1)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps &
+ rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps
enddo
B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI_aaaa(i,j,b,a) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
! alpha-beta block
ia = 0
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
ia = ia + 1
jb = 0
do j=nC(2)+1,nO(2)
do b=nO(2)+1,nBas-nR(2)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps &
+ rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps
enddo
B_lr(ia,nSa+jb) = B_lr(ia,nSa+jb) - lambda*ERI_aabb(i,j,b,a) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
! beta-alpha block
ia = 0
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
ia = ia + 1
jb = 0
do j=nC(1)+1,nO(1)
do b=nO(1)+1,nBas-nR(1)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps &
+ rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps
enddo
B_lr(nSa+ia,jb) = B_lr(nSa+ia,jb) - lambda*ERI_aabb(j,i,a,b) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
! beta-beta block
ia = 0
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
ia = ia + 1
jb = 0
do j=nC(2)+1,nO(2)
do b=nO(2)+1,nBas-nR(2)
jb = jb + 1
chi = 0d0
do kc=1,nSt
eps = Omega(kc)**2 + eta**2
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,1)*Omega(kc)/eps &
+ rho(i,b,kc,2)*rho(a,j,kc,2)*Omega(kc)/eps
enddo
B_lr(nSa+ia,nSa+jb) = B_lr(nSa+ia,nSa+jb) - lambda*ERI_bbbb(i,j,b,a) + 2d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine unrestricted_Bethe_Salpeter_B_matrix