mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
spin conserved and spin flip
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8f5b1779de
commit
b8bf488a9a
@ -4,8 +4,8 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: singlet triplet TDA
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T T F
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# spin: singlet triplet spin_conserved spinf_flip TDA
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T T T F F
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -1,15 +1,15 @@
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subroutine AOtoMO_integral_transform(bra,ket,nBas,c,ERI_AO_basis,ERI_MO_basis)
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subroutine AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,c,ERI_AO_basis,ERI_MO_basis)
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! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
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! bra and ket are the spin of (bra|ket)
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! bra and ket are the spin of (bra1 bra2|ket1 ket2)
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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) :: bra
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integer,intent(in) :: ket
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integer,intent(in) :: bra1,bra2
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integer,intent(in) :: ket1,ket2
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integer,intent(in) :: nBas
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),c(nBas,nBas,nspin)
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@ -35,7 +35,7 @@ subroutine AOtoMO_integral_transform(bra,ket,nBas,c,ERI_AO_basis,ERI_MO_basis)
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do la=1,nBas
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do nu=1,nBas
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do mu=1,nBas
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scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO_basis(mu,nu,la,si)*c(si,l,ket)
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scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO_basis(mu,nu,la,si)*c(si,l,ket2)
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enddo
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enddo
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enddo
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@ -49,7 +49,7 @@ subroutine AOtoMO_integral_transform(bra,ket,nBas,c,ERI_AO_basis,ERI_MO_basis)
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do nu=1,nBas
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do i=1,nBas
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do mu=1,nBas
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ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i,bra)*scr(mu,nu,la,l)
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ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i,bra1)*scr(mu,nu,la,l)
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enddo
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enddo
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enddo
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@ -63,7 +63,7 @@ subroutine AOtoMO_integral_transform(bra,ket,nBas,c,ERI_AO_basis,ERI_MO_basis)
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do la=1,nBas
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do nu=1,nBas
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do i=1,nBas
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scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO_basis(i,nu,la,l)*c(la,k,bra)
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scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO_basis(i,nu,la,l)*c(la,k,bra2)
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enddo
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enddo
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enddo
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@ -77,7 +77,7 @@ subroutine AOtoMO_integral_transform(bra,ket,nBas,c,ERI_AO_basis,ERI_MO_basis)
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do j=1,nBas
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do i=1,nBas
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do nu=1,nBas
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ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j,ket)*scr(i,nu,k,l)
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ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j,ket1)*scr(i,nu,k,l)
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enddo
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! print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
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enddo
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@ -55,11 +55,12 @@ program QuAcK
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double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),H(:,:),X(:,:)
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double precision,allocatable :: ERI_AO(:,:,:,:)
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double precision,allocatable :: ERI_MO(:,:,:,:)
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integer :: bra
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integer :: ket
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integer :: bra1,bra2
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integer :: ket1,ket2
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double precision,allocatable :: ERI_MO_aaaa(:,:,:,:)
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double precision,allocatable :: ERI_MO_aabb(:,:,:,:)
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double precision,allocatable :: ERI_MO_bbbb(:,:,:,:)
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double precision,allocatable :: ERI_MO_abab(:,:,:,:)
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double precision,allocatable :: ERI_ERF_AO(:,:,:,:)
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double precision,allocatable :: ERI_ERF_MO(:,:,:,:)
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double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
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@ -101,8 +102,10 @@ program QuAcK
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double precision :: thresh_CC
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logical :: DIIS_CC
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logical :: singlet_manifold
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logical :: triplet_manifold
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logical :: singlet
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logical :: triplet
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logical :: spin_conserved
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logical :: spin_flip
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logical :: TDA
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integer :: maxSCF_GF,n_diis_GF,renormGF
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@ -156,7 +159,7 @@ program QuAcK
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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singlet_manifold,triplet_manifold,TDA, &
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singlet,triplet,spin_conserved,spin_flip,TDA, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
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COHSEX,SOSEX,TDA_W,G0W,GW0, &
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@ -334,21 +337,42 @@ program QuAcK
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! 4-index transform for (aa|aa) block
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bra = 1
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ket = 1
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call AOtoMO_integral_transform(bra,ket,nBas,cHF,ERI_AO,ERI_MO_aaaa)
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bra1 = 1
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bra2 = 1
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ket1 = 1
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ket2 = 1
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call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_aaaa)
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! 4-index transform for (aa|bb) block
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bra = 1
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ket = 2
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call AOtoMO_integral_transform(bra,ket,nBas,cHF,ERI_AO,ERI_MO_aabb)
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bra1 = 1
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bra2 = 1
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ket1 = 2
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ket2 = 2
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call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_aabb)
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! 4-index transform for (bb|bb) block
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bra = 2
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ket = 2
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call AOtoMO_integral_transform(bra,ket,nBas,cHF,ERI_AO,ERI_MO_bbbb)
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bra1 = 2
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bra2 = 2
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ket1 = 2
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ket2 = 2
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call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_bbbb)
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if(spin_flip) then
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allocate(ERI_MO_abab(nBas,nBas,nBas,nBas))
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! 4-index transform for (ab|ab) block
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bra1 = 1
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bra2 = 2
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ket1 = 1
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ket2 = 2
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call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_abab)
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end if
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else
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@ -358,9 +382,11 @@ program QuAcK
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! 4-index transform
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bra = 1
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ket = 1
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call AOtoMO_integral_transform(bra,ket,nBas,cHF,ERI_AO,ERI_MO)
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bra1 = 1
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bra2 = 1
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ket1 = 1
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ket2 = 1
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call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO)
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end if
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@ -560,7 +586,7 @@ program QuAcK
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if(doCIS) then
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call cpu_time(start_CIS)
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call CIS(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF)
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call CIS(singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF)
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call cpu_time(end_CIS)
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t_CIS = end_CIS - start_CIS
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@ -576,7 +602,7 @@ program QuAcK
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if(doCID) then
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call cpu_time(start_CID)
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! call CID(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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! call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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call cpu_time(end_CID)
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t_CID = end_CID - start_CID
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@ -592,7 +618,7 @@ program QuAcK
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if(doCISD) then
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call cpu_time(start_CISD)
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call CISD(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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call cpu_time(end_CISD)
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t_CISD = end_CISD - start_CISD
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@ -608,7 +634,7 @@ program QuAcK
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if(doRPA) then
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call cpu_time(start_RPA)
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call RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,0d0, &
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call RPA(doACFDT,exchange_kernel,singlet,triplet,0d0, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_RPA)
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@ -625,7 +651,7 @@ program QuAcK
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if(doRPAx) then
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call cpu_time(start_RPAx)
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call RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,0d0, &
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call RPAx(doACFDT,exchange_kernel,singlet,triplet,0d0, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_RPAx)
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@ -642,7 +668,7 @@ program QuAcK
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if(doppRPA) then
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call cpu_time(start_ppRPA)
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call ppRPA(singlet_manifold,triplet_manifold, &
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call ppRPA(singlet,triplet, &
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nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_ppRPA)
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@ -659,7 +685,7 @@ program QuAcK
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! if(doADC) then
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! call cpu_time(start_ADC)
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! call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF, &
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! call ADC(singlet,triplet,maxSCF_GF,thresh_GF,n_diis_GF, &
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! nBas,nC,nO,nV,nR,eHF,ERI_MO)
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! call cpu_time(end_ADC)
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@ -676,7 +702,7 @@ program QuAcK
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if(doG0F2) then
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call cpu_time(start_GF2)
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call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGF, &
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call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, &
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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@ -694,7 +720,7 @@ program QuAcK
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call cpu_time(start_GF2)
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call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
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singlet_manifold,triplet_manifold,linGF, &
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singlet,triplet,linGF, &
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eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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@ -748,12 +774,12 @@ program QuAcK
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if(unrestricted) then
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call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
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singlet_manifold,triplet_manifold,linGW,eta_GW,nBas,nC,nO,nV,nR,nS, &
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spin_conserved,spin_flip,linGW,eta_GW,nBas,nC,nO,nV,nR,nS, &
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ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,PHF,cHF,eHF,eG0W0)
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else
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
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dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
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end if
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@ -774,7 +800,7 @@ program QuAcK
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call cpu_time(start_evGW)
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
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BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_evGW)
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@ -792,7 +818,7 @@ program QuAcK
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call cpu_time(start_qsGW)
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
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BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
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BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
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call cpu_time(end_qsGW)
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@ -812,7 +838,7 @@ program QuAcK
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
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dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
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call cpu_time(end_G0T0)
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@ -830,7 +856,7 @@ program QuAcK
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call cpu_time(start_evGT)
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call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
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BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
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call cpu_time(end_evGT)
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@ -947,7 +973,7 @@ program QuAcK
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call cpu_time(start_G0W0)
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
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dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_G0W0)
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@ -961,7 +987,7 @@ program QuAcK
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
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singlet_manifold,triplet_manifold,linGW,eta_GW, &
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singlet,triplet,linGW,eta_GW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
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call cpu_time(end_G0T0)
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@ -45,21 +45,13 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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logical :: print_W = .true.
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integer :: ispin
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integer :: iblock
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integer :: bra
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integer :: ket
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integer :: nSa
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integer :: nSb
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integer :: nSt
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double precision :: EcRPA
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double precision :: EcBSE
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: Omega(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:,:)
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: Omega_sc(:),XpY_sc(:,:),XmY_sc(:,:),rho_sc(:,:,:,:)
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double precision,allocatable :: eGWlin(:,:)
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@ -103,12 +95,12 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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! Memory allocation
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nSa = nS(1)
|
||||
nSb = nS(2)
|
||||
nSt = nSa + nSb
|
||||
nS_aa = nS(1)
|
||||
nS_bb = nS(2)
|
||||
nS_sc = nS_aa + nS_bb
|
||||
|
||||
allocate(SigC(nBas,nspin),Z(nBas,nspin),Omega(nSt),XpY(nSt,nSt),XmY(nSt,nSt), &
|
||||
rho(nBas,nBas,nSt,nspin),eGWlin(nBas,nspin))
|
||||
allocate(SigC(nBas,nspin),Z(nBas,nspin),Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc), &
|
||||
rho_sc(nBas,nBas,nS_sc,nspin),eGWlin(nBas,nspin))
|
||||
|
||||
!-------------------!
|
||||
! Compute screening !
|
||||
@ -118,28 +110,28 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
|
||||
|
||||
ispin = 1
|
||||
|
||||
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0, &
|
||||
eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,rho,EcRPA,Omega,XpY,XmY)
|
||||
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0, &
|
||||
eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
if(print_W) call print_excitation('RPA@UHF',5,nSt,Omega)
|
||||
if(print_W) call print_excitation('RPA@UHF',5,nS_sc,Omega_sc)
|
||||
|
||||
!----------------------!
|
||||
! Excitation densities !
|
||||
!----------------------!
|
||||
|
||||
call unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
|
||||
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,rho_sc)
|
||||
|
||||
!---------------------!
|
||||
! Compute self-energy !
|
||||
!---------------------!
|
||||
|
||||
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,eHF,Omega,rho,SigC)
|
||||
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,eHF,Omega_sc,rho_sc,SigC)
|
||||
|
||||
!--------------------------------!
|
||||
! Compute renormalization factor !
|
||||
!--------------------------------!
|
||||
|
||||
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,eHF,Omega,rho,Z)
|
||||
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,eHF,Omega_sc,rho_sc,Z)
|
||||
|
||||
!-----------------------------------!
|
||||
! Solve the quasi-particle equation !
|
||||
@ -171,23 +163,26 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0, &
|
||||
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho,EcRPA,Omega,XpY,XmY)
|
||||
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0, &
|
||||
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy =',EcRPA
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 total energy =',ENuc + EUHF + EcRPA
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy =',EcRPA(ispin)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 total energy =',ENuc + EUHF + EcRPA(ispin)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! Free memory
|
||||
|
||||
deallocate(Omega_sc,XpY_sc,XmY_sc,rho_sc)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call 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, &
|
||||
eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcRPA,EcBSE)
|
||||
|
||||
! if(exchange_kernel) then
|
||||
!
|
||||
|
||||
@ -149,7 +149,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
call AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
|
||||
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO_basis,ERI_MO_basis)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
singlet_manifold,triplet_manifold,TDA, &
|
||||
singlet,triplet,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
@ -26,8 +26,10 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
logical,intent(out) :: DIIS_CC
|
||||
integer,intent(out) :: n_diis_CC
|
||||
|
||||
logical,intent(out) :: singlet_manifold
|
||||
logical,intent(out) :: triplet_manifold
|
||||
logical,intent(out) :: singlet
|
||||
logical,intent(out) :: triplet
|
||||
logical,intent(out) :: spin_conserved
|
||||
logical,intent(out) :: spin_flip
|
||||
logical,intent(out) :: TDA
|
||||
|
||||
integer,intent(out) :: maxSCF_GF
|
||||
@ -113,16 +115,20 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
! Read excited state options
|
||||
|
||||
singlet_manifold = .false.
|
||||
triplet_manifold = .false.
|
||||
TDA = .false.
|
||||
singlet = .false.
|
||||
triplet = .false.
|
||||
spin_conserved = .false.
|
||||
spin_flip = .false.
|
||||
TDA = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||
|
||||
if(answer1 == 'T') singlet_manifold = .true.
|
||||
if(answer2 == 'T') triplet_manifold = .true.
|
||||
if(answer3 == 'T') TDA = .true.
|
||||
if(answer1 == 'T') singlet = .true.
|
||||
if(answer2 == 'T') triplet = .true.
|
||||
if(answer3 == 'T') spin_conserved = .true.
|
||||
if(answer4 == 'T') spin_flip = .true.
|
||||
if(answer5 == 'T') TDA = .true.
|
||||
|
||||
! Read Green function options
|
||||
|
||||
|
||||
@ -1,6 +1,5 @@
|
||||
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)
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,eGW,EcRPA,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies
|
||||
|
||||
@ -23,36 +22,32 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
||||
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
|
||||
integer,intent(in) :: nS(nspin)
|
||||
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(:,:)
|
||||
integer :: nS_aa,nS_bb,nS_sc
|
||||
integer :: nS_ab,nS_ba,nS_sf
|
||||
double precision,allocatable :: OmRPA_sc(:)
|
||||
double precision,allocatable :: XpY_RPA_sc(:,:)
|
||||
double precision,allocatable :: XmY_RPA_sc(:,:)
|
||||
double precision,allocatable :: rho_RPA_sc(:,:,:,:)
|
||||
double precision,allocatable :: OmBSE_sc(:)
|
||||
double precision,allocatable :: XpY_BSE_sc(:,:)
|
||||
double precision,allocatable :: XmY_BSE_sc(:,:)
|
||||
|
||||
! 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))
|
||||
double precision,intent(out) :: EcRPA(nspin)
|
||||
double precision,intent(out) :: EcBSE(nspin)
|
||||
|
||||
!----------------------------!
|
||||
! Spin-conserved excitations !
|
||||
@ -62,23 +57,32 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
||||
|
||||
ispin = 1
|
||||
isp_W = 1
|
||||
EcBSE = 0d0
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute spin-conserved RPA screening
|
||||
! Memory allocation
|
||||
|
||||
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)
|
||||
nS_aa = nS(1)
|
||||
nS_bb = nS(2)
|
||||
nS_sc = nS_aa + nS_bb
|
||||
|
||||
call unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
||||
allocate(OmRPA_sc(nS_sc),XpY_RPA_sc(nS_sc,nS_sc),XmY_RPA_sc(nS_sc,nS_sc),rho_RPA_sc(nBas,nBas,nS_sc,nspin))
|
||||
allocate(OmBSE_sc(nS_sc),XpY_BSE_sc(nS_sc,nS_sc),XmY_BSE_sc(nS_sc,nS_sc))
|
||||
|
||||
! Compute BSE excitation energies
|
||||
! Compute spin-conserved RPA screening
|
||||
|
||||
OmBSE(:) = OmRPA(:)
|
||||
call unrestricted_linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0, &
|
||||
eW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA_sc,EcRPA(ispin),OmRPA_sc,XpY_RPA_sc,XmY_RPA_sc)
|
||||
|
||||
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 unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA_sc,rho_RPA_sc)
|
||||
|
||||
call print_excitation('BSE@UG0W0',5,nSt,OmBSE)
|
||||
! Compute spin-conserved BSE excitation energies
|
||||
|
||||
OmBSE_sc(:) = OmRPA_sc(:)
|
||||
|
||||
call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0, &
|
||||
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA_sc,EcBSE(ispin),OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
|
||||
call print_excitation('BSE@UG0W0',5,nS_sc,OmBSE_sc)
|
||||
|
||||
!-------------------------------------------------
|
||||
! Compute the dynamical screening at the BSE level
|
||||
|
||||
Loading…
Reference in New Issue
Block a user