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https://github.com/pfloos/quack
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remove useless routines in dBSE@GW
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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T F T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
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@ -1,101 +0,0 @@
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subroutine GW_phBSE_dynamic_kernel_Z(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,ZAp,ZAm,ZBp,ZBm)
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! Compute the dynamic part of the renormalization for the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
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double precision,intent(in) :: OmBSE
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! Local variables
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integer :: maxS
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double precision :: chi_Ap,chi_Bp,eps_Ap,eps_Bp
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double precision :: chi_Am,chi_Bm,eps_Am,eps_Bm
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: ZAp(nS,nS)
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double precision,intent(out) :: ZAm(nS,nS)
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double precision,intent(out) :: ZBp(nS,nS)
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double precision,intent(out) :: ZBm(nS,nS)
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! Initialization
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ZAp(:,:) = 0d0
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ZAm(:,:) = 0d0
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ZBp(:,:) = 0d0
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ZBm(:,:) = 0d0
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! Number of poles taken into account
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maxS = nS
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! Build dynamic A matrix
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi_Ap = 0d0
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chi_Am = 0d0
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chi_Bp = 0d0
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chi_Bm = 0d0
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do kc=1,maxS
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eps_Ap = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_Ap = chi_Ap + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps_Ap**2 - eta**2)/(eps_Ap**2 + eta**2)**2
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eps_Ap = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_Ap = chi_Ap + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps_Ap**2 - eta**2)/(eps_Ap**2 + eta**2)**2
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eps_Am = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi_Am = chi_Am + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
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eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi_Am = chi_Am + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
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eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*(eps_Bp**2 - eta**2)/(eps_Bp**2 + eta**2)**2
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eps_Bp = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*(eps_Bp**2 - eta**2)/(eps_Bp**2 + eta**2)**2
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eps_Bm = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
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chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
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eps_Bm = - OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
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chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
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enddo
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ZAp(ia,jb) = ZAp(ia,jb) + 2d0*lambda*chi_Ap
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ZAm(ia,jb) = ZAm(ia,jb) - 2d0*lambda*chi_Am
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ZBp(ia,jb) = ZBp(ia,jb) + 2d0*lambda*chi_Bp
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ZBm(ia,jb) = ZBm(ia,jb) - 2d0*lambda*chi_Bm
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enddo
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enddo
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enddo
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enddo
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end subroutine
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@ -1,66 +0,0 @@
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subroutine GW_phBSE_dynamic_kernel_ZA(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,ZA_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
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double precision,intent(in) :: OmBSE
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! Local variables
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integer :: maxS
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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ZA_dyn(:,:) = 0d0
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! Number of poles taken into account
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maxS = nS
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! Build dynamic A matrix
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,maxS
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eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
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chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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eps = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
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chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine
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