From ba40c9bdb8fcad28320e69b74ca92877468e98bc Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 19 Jul 2023 11:40:22 +0200 Subject: [PATCH] remove XBSE --- src/GW/SRG_qsGW.f90 | 2 +- src/GW/XBSE.f90 | 132 --------------- src/GW/XBSE_static_kernel_KA.f90 | 119 -------------- src/GW/XBSE_static_kernel_KB.f90 | 59 ------- src/GW/ufXBSE.f90 | 268 ------------------------------- 5 files changed, 1 insertion(+), 579 deletions(-) delete mode 100644 src/GW/XBSE.f90 delete mode 100644 src/GW/XBSE_static_kernel_KA.f90 delete mode 100644 src/GW/XBSE_static_kernel_KB.f90 delete mode 100644 src/GW/ufXBSE.f90 diff --git a/src/GW/SRG_qsGW.f90 b/src/GW/SRG_qsGW.f90 index a574ffc..62d26af 100644 --- a/src/GW/SRG_qsGW.f90 +++ b/src/GW/SRG_qsGW.f90 @@ -357,4 +357,4 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE end if -end subroutine SRG_qsGW +end subroutine diff --git a/src/GW/XBSE.f90 b/src/GW/XBSE.f90 deleted file mode 100644 index 39ca785..0000000 --- a/src/GW/XBSE.f90 +++ /dev/null @@ -1,132 +0,0 @@ -subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,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) :: singlet - logical,intent(in) :: triplet - - double precision,intent(in) :: eta - integer,intent(in) :: nBas - integer,intent(in) :: nC - integer,intent(in) :: nO - integer,intent(in) :: nV - integer,intent(in) :: nR - integer,intent(in) :: nS - double precision,intent(in) :: eW(nBas) - double precision,intent(in) :: eGW(nBas) - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: dipole_int(nBas,nBas,ncart) - -! Local variables - - integer :: ispin - integer :: isp_W - - double precision :: EcRPA - double precision,allocatable :: OmRPA(:) - double precision,allocatable :: XpY_RPA(:,:) - double precision,allocatable :: XmY_RPA(:,:) - double precision,allocatable :: rho_RPA(:,:,:) - - double precision,allocatable :: OmBSE(:) - double precision,allocatable :: XpY_BSE(:,:) - double precision,allocatable :: XmY_BSE(:,:) - - double precision,allocatable :: KA_sta(:,:) - double precision,allocatable :: KB_sta(:,:) - - double precision,allocatable :: W(:,:,:,:) - double precision,allocatable :: KA2_sta(:,:) - -! Output variables - - double precision,intent(out) :: EcBSE(nspin) - -! Memory allocation - - allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),KA_sta(nS,nS), & - KB_sta(nS,nS),KA2_sta(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS)) - - KA2_sta(:,:) = 0d0 - -!--------------------------------- -! Compute (singlet) RPA screening -!--------------------------------- - - isp_W = 1 - EcRPA = 0d0 - - call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA) - call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) - - call XBSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta,eW,eGW) - call XBSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta,eW) - -!------------------- -! Singlet manifold -!------------------- - - if(singlet) then - - ispin = 1 - EcBSE(ispin) = 0d0 - - ! Compute BSE excitation energies - - call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta,EcBSE(ispin), & - OmBSE,XpY_BSE,XmY_BSE) - call print_excitation('BSE@GW ',ispin,nS,OmBSE) - call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) - - !------------------------------------------------- - ! Compute the dynamical screening at the BSE level - !------------------------------------------------- - - if(dBSE) then - - call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, & - OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta) - end if - - end if - -!------------------- -! Triplet manifold -!------------------- - - if(triplet) then - - ispin = 2 - EcBSE(ispin) = 0d0 - - ! Compute BSE excitation energies - - call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta,EcBSE,OmBSE,XpY_BSE,XmY_BSE) - call print_excitation('BSE@GW ',ispin,nS,OmBSE) - call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE) - - !------------------------------------------------- - ! Compute the dynamical screening at the BSE level - !------------------------------------------------- - - if(dBSE) then - - ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized) - - call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, & - OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta) - - end if - - end if - -end subroutine diff --git a/src/GW/XBSE_static_kernel_KA.f90 b/src/GW/XBSE_static_kernel_KA.f90 deleted file mode 100644 index 46167f8..0000000 --- a/src/GW/XBSE_static_kernel_KA.f90 +++ /dev/null @@ -1,119 +0,0 @@ -subroutine XBSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,WA,eW,eGW) - -! Compute the BSE static kernel for the resonant block - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nBas,nC,nO,nV,nR,nS - double precision,intent(in) :: eta - double precision,intent(in) :: lambda - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: Om(nS) - double precision,intent(in) :: rho(nBas,nBas,nS) - double precision,intent(in) :: eW(nBas) - double precision,intent(in) :: eGW(nBas) - -! Local variables - - double precision :: chi - double precision :: eps - double precision :: num,den,ei,ea - integer :: i,j,k,a,b,c,ia,jb,m - double precision,external :: Kronecker_delta - -! Output variables - - double precision,intent(out) :: WA(nS,nS) - -! Initialize - - WA(:,:) = 0d0 - - ia = 0 - do i=nC+1,nO - do a=nO+1,nBas-nR - ia = ia + 1 - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - - ! virtual quasiparticle term - - ea = 0d0 - do m=1,nS - do k=nC+1,nO - num = 1d0*rho(a,k,m)*rho(b,k,m) - den = eW(a) - eW(k) + Om(m) - - ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) - - den = eW(b) - eW(k) + Om(m) - - ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) - - end do - do c=nO+1,nBas-nR - num = 1d0*rho(a,c,m)*rho(b,c,m) - den = eW(a) - eW(c) - Om(m) - - ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) - - den = eW(b) - eW(c) - Om(m) - - ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) - - end do - end do - - ! occupied quasiparticle term - - ei = 0d0 - do m=1,nS - do k=nC+1,nO - num = 1d0*rho(i,k,m)*rho(j,k,m) - den = eW(i) - eW(k) + Om(m) - - ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) - - den = eW(j) - eW(k) + Om(m) - - ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) - - end do - do c=nO+1,nBas-nR - num = 1d0*rho(i,c,m)*rho(j,c,m) - den = eW(i) - eW(c) - Om(m) - - ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) - - den = eW(j) - eW(c) - Om(m) - - ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) - - end do - end do - - ! kernel term - - chi = 0d0 - do m=1,nS - eps = Om(m)**2 + eta**2 - chi = chi + rho(i,j,m)*rho(a,b,m)*Om(m)/eps!& -! - rho(i,b,m)*rho(a,j,m)*Om(m)/eps - enddo - -! WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 4d0*lambda*chi & -! - (eGW(a) - eW(a))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & -! + (eGW(i) - eW(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) - WA(ia,jb) = WA(ia,jb) - ea + ei + lambda*ERI(i,b,j,a) - 4d0*lambda*chi - - enddo - enddo - enddo - enddo - -end subroutine diff --git a/src/GW/XBSE_static_kernel_KB.f90 b/src/GW/XBSE_static_kernel_KB.f90 deleted file mode 100644 index 2ca9b65..0000000 --- a/src/GW/XBSE_static_kernel_KB.f90 +++ /dev/null @@ -1,59 +0,0 @@ -subroutine XBSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB) - -! Compute the BSE static kernel for the coupling block - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nBas - integer,intent(in) :: nC - integer,intent(in) :: nO - integer,intent(in) :: nV - integer,intent(in) :: nR - integer,intent(in) :: nS - double precision,intent(in) :: eta - double precision,intent(in) :: lambda - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: Omega(nS) - double precision,intent(in) :: rho(nBas,nBas,nS) - -! Local variables - - double precision :: chi - double precision :: eps - integer :: i,j,a,b,ia,jb,kc - -! Output variables - - double precision,intent(out) :: KB(nS,nS) - -! Initialize - - KB(:,:) = 0d0 - - ia = 0 - do i=nC+1,nO - do a=nO+1,nBas-nR - ia = ia + 1 - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - - chi = 0d0 - do kc=1,nS - eps = Omega(kc)**2 + eta**2 - chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps & - - rho(i,a,kc)*rho(j,b,kc)*Omega(kc)/eps - enddo - - KB(ia,jb) = KB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi - - enddo - enddo - enddo - enddo - -end subroutine diff --git a/src/GW/ufXBSE.f90 b/src/GW/ufXBSE.f90 deleted file mode 100644 index 31acdbc..0000000 --- a/src/GW/ufXBSE.f90 +++ /dev/null @@ -1,268 +0,0 @@ -subroutine ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,OmRPA,sERI) - -! Unfolded BSE+ equations - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nBas - integer,intent(in) :: nC - integer,intent(in) :: nO - integer,intent(in) :: nV - integer,intent(in) :: nR - integer,intent(in) :: nS - double precision,intent(in) :: ENuc - double precision,intent(in) :: ERHF - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: eHF(nBas) - double precision,intent(in) :: OmRPA(nS) - double precision,intent(in) :: sERI(nBas,nBas,nS) - -! Local variables - - integer :: s - integer :: i,j,k,l - integer :: a,b,c,d - integer :: ia,jb,kc,iajb,kcld - integer,parameter :: maxH = 20 - double precision :: eps1,eps2 - double precision :: Ve,Vh,C2h2p - - integer :: n1h1p,n2h2p,nH - double precision,external :: Kronecker_delta - - double precision,allocatable :: H(:,:) - double precision,allocatable :: X(:,:) - double precision,allocatable :: Om(:) - double precision,allocatable :: Z(:) - -! Output variables - -! Hello world - - write(*,*) - write(*,*)'**********************************************' - write(*,*)'| Unfolded BSE+ calculation |' - write(*,*)'**********************************************' - write(*,*) - -! TDA for W - - write(*,*) 'Tamm-Dancoff approximation by default!' - write(*,*) - -! Dimension of the supermatrix - - n1h1p = nO*nV - n2h2p = nO*nO*nV*nV - nH = n1h1p + n2h2p - -! Memory allocation - - allocate(H(nH,nH),X(nH,nH),Om(nH),Z(nH)) - -! Initialization - - H(:,:) = 0d0 - -!---------------------------! -! Compute BSE+ supermatrix ! -!---------------------------! -! ! -! | A Ve-Vh | ! -! H = | | ! -! | Ve-Vh C2h2p | ! -! ! -!---------------------------! - - !---------! - ! Block A ! - !---------! - - ia = 0 - do i=nC+1,nO - do a=nO+1,nBas-nR - ia = ia + 1 - - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - - H(ia,jb) = (eHF(a) - eHF(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & - + 2d0*ERI(i,b,a,j) - ERI(i,b,j,a) - - do kc=1,nS - - do l=nC+1,nO - eps1 = 1d0/(eHF(a) - eHF(l) + OmRPA(kc)) - eps2 = 1d0/(eHF(b) - eHF(l) + OmRPA(kc)) - H(ia,jb) = H(ia,jb) + Kronecker_delta(i,j)*sERI(a,l,kc)*sERI(b,l,kc)*(eps1+eps2) - enddo - - do d=nO+1,nBas-nR - eps1 = 1d0/(- eHF(i) + eHF(d) + OmRPA(kc)) - eps2 = 1d0/(- eHF(j) + eHF(d) + OmRPA(kc)) - H(ia,jb) = H(ia,jb) + Kronecker_delta(a,b)*sERI(i,d,kc)*sERI(j,d,kc)*(eps1+eps2) - enddo - - eps1 = 1d0/(eHF(a) - eHF(i) + OmRPA(kc)) - eps2 = 1d0/(eHF(b) - eHF(j) + OmRPA(kc)) - H(ia,jb) = H(ia,jb) - 2d0*sERI(i,a,kc)*sERI(j,b,kc)*(eps1+eps2) - - end do - - end do - end do - - end do - end do - - !----------------! - ! Blocks Vp & Ve ! - !----------------! - - iajb=0 - do i=nC+1,nO - do a=nO+1,nBas-nR - do j=nC+1,nO - do b=nO+1,nBas-nR - iajb = iajb + 1 - - kc = 0 - do k=nC+1,nO - do c=nO+1,nBas-nR - kc = kc + 1 - - Ve = sqrt(2d0)*Kronecker_delta(k,j)*ERI(b,a,c,i) - Vh = sqrt(2d0)*Kronecker_delta(b,c)*ERI(a,k,i,j) - - H(n1h1p+iajb,kc ) = Ve - Vh - H(kc ,n1h1p+iajb) = Ve - Vh - - end do - end do - - end do - end do - end do - end do - -! iajb=0 -! ia = 0 -! do i=nC+1,nO -! do a=nO+1,nBas-nR -! ia = ia + 1 -! do j=nC+1,nO -! do b=nO+1,nBas-nR -! iajb = iajb + 1 - -! kc = 0 -! do k=nC+1,nO -! do c=nO+1,nBas-nR -! kc = kc + 1 - -! Ve = sqrt(2d0)*Kronecker_delta(k,j)*sERI(b,c,ia) -! Vh = sqrt(2d0)*Kronecker_delta(b,c)*sERI(k,j,ia) - -! H(n1h1p+iajb,kc ) = Ve - Vh -! H(kc ,n1h1p+iajb) = Ve - Vh -! -! end do -! end do - -! end do -! end do -! end do -! end do - - !-------------! - ! Block 2h2p ! - !-------------! - - iajb = 0 - do i=nC+1,nO - do a=nO+1,nBas-nR - do j=nC+1,nO - do b=nO+1,nBas-nR - iajb = iajb + 1 - - kcld = 0 - do k=nC+1,nO - do c=nO+1,nBas-nR - do l=nC+1,nO - do d=nO+1,nBas-nR - kcld = kcld + 1 - - C2h2p = ((eHF(a) + eHF(b) - eHF(i) - eHF(j))*Kronecker_delta(i,k)*Kronecker_delta(a,c) & - + 2d0*ERI(a,k,i,c))*Kronecker_delta(j,l)*Kronecker_delta(b,d) - - H(n1h1p+iajb,n1h1p+kcld) = C2h2p - - end do - end do - end do - end do - - end do - end do - end do - end do - -! iajb = 0 -! ia = 0 -! do i=nC+1,nO -! do a=nO+1,nBas-nR -! ia = ia + 1 -! do j=nC+1,nO -! do b=nO+1,nBas-nR -! iajb = iajb + 1 - -! H(n1h1p+iajb,n1h1p+iajb) = Om(ia) + eHF(b) - eHF(j) - -! end do -! end do -! end do -! end do - -!-------------------------! -! Diagonalize supermatrix ! -!-------------------------! - - X(:,:) = H(:,:) - call diagonalize_matrix(nH,X,Om) - -!-----------------! -! Compute weights ! -!-----------------! - - Z(:) = 0d0 - do s=1,nH - do ia=1,n1h1p - Z(s) = Z(s) + X(ia,s)**2 - end do - end do - -!--------------! -! Dump results ! -!--------------! - - write(*,*)'-------------------------------------------' - write(*,*)' BSE+ excitation energies (eV) ' - write(*,*)'-------------------------------------------' - write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') & - '|','#','|','Omega (eV)','|','Z','|' - write(*,*)'-------------------------------------------' - - do s=1,min(nH,maxH) - if(Z(s) > 1d-7) & - write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & - '|',s,'|',Om(s)*HaToeV,'|',Z(s),'|' - enddo - - write(*,*)'-------------------------------------------' - write(*,*) - -end subroutine