From 8f5b1779de2eb7b18f07f85f4a145b8636780991 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 22 Sep 2020 22:14:08 +0200 Subject: [PATCH] UBSE --- src/QuAcK/unrestricted_Bethe_Salpeter.f90 | 151 ++++++++++++++++++ .../unrestricted_Bethe_Salpeter_A_matrix.f90 | 140 ++++++++++++++++ .../unrestricted_Bethe_Salpeter_B_matrix.f90 | 136 ++++++++++++++++ 3 files changed, 427 insertions(+) create mode 100644 src/QuAcK/unrestricted_Bethe_Salpeter.f90 create mode 100644 src/QuAcK/unrestricted_Bethe_Salpeter_A_matrix.f90 create mode 100644 src/QuAcK/unrestricted_Bethe_Salpeter_B_matrix.f90 diff --git a/src/QuAcK/unrestricted_Bethe_Salpeter.f90 b/src/QuAcK/unrestricted_Bethe_Salpeter.f90 new file mode 100644 index 0000000..a75c9a7 --- /dev/null +++ b/src/QuAcK/unrestricted_Bethe_Salpeter.f90 @@ -0,0 +1,151 @@ +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 diff --git a/src/QuAcK/unrestricted_Bethe_Salpeter_A_matrix.f90 b/src/QuAcK/unrestricted_Bethe_Salpeter_A_matrix.f90 new file mode 100644 index 0000000..82a551b --- /dev/null +++ b/src/QuAcK/unrestricted_Bethe_Salpeter_A_matrix.f90 @@ -0,0 +1,140 @@ +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 diff --git a/src/QuAcK/unrestricted_Bethe_Salpeter_B_matrix.f90 b/src/QuAcK/unrestricted_Bethe_Salpeter_B_matrix.f90 new file mode 100644 index 0000000..476cde8 --- /dev/null +++ b/src/QuAcK/unrestricted_Bethe_Salpeter_B_matrix.f90 @@ -0,0 +1,136 @@ +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