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https://github.com/pfloos/quack
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spinorbital BSE@G0T0
This commit is contained in:
parent
0f7cde9766
commit
df5345e570
@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F F T F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -15,7 +15,7 @@
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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# * unrestricted version available
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@ -15,6 +15,6 @@
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# ACFDT: AC Kx XBS
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F F F
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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T F T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 2.000000
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H 0. 0. 1.5
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79
src/GT/Bethe_Salpeter_Tmatrix_so.f90
Normal file
79
src/GT/Bethe_Salpeter_Tmatrix_so.f90
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@ -0,0 +1,79 @@
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subroutine Bethe_Salpeter_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, &
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ERI,eT,eGT,EcBSE)
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! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: eT(nBas)
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: Y1(nOO,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: X2(nVV,nOO)
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double precision,intent(in) :: Y2(nOO,nOO)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: ispin
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double precision :: EcRPA
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double precision,allocatable :: TA(:,:),TB(:,:)
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double precision,allocatable :: OmBSE(:)
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double precision,allocatable :: XpY_BSE(:,:)
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double precision,allocatable :: XmY_BSE(:,:)
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! Output variables
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double precision,intent(out) :: EcBSE
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! Memory allocation
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allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
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!------------------!
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! Compute T-matrix !
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!------------------!
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ispin = 4
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call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eT,ERI, &
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Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TA)
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call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TB)
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!------------------!
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! Singlet manifold !
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!------------------!
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ispin = 3
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EcBSE = 0d0
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! Compute BSE singlet excitation energies
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call linear_response_Tmatrix(ispin,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation('BSE@GT ',ispin,nS,OmBSE)
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end subroutine Bethe_Salpeter_Tmatrix_so
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@ -184,8 +184,12 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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if(linearize) then
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! eG0T0(:) = eHF(:) + Z(:)*SigT(:)
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eG0T0(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:))
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call matout(nBas,1,SigX)
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call matout(nBas,1,Vxc)
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else
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eG0T0(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:)
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80
src/GT/excitation_density_Tmatrix_so.f90
Normal file
80
src/GT/excitation_density_Tmatrix_so.f90
Normal file
@ -0,0 +1,80 @@
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subroutine excitation_density_Tmatrix_so(nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
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! Compute excitation densities for T-matrix self-energy
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: Y1(nOO,nVV)
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double precision,intent(in) :: X2(nVV,nOO)
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double precision,intent(in) :: Y2(nOO,nOO)
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! Local variables
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integer :: j,k,l
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integer :: b,c,d
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integer :: p,q
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integer :: ab,cd,ij,kl
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double precision,external :: Kronecker_delta
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! Output variables
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double precision,intent(out) :: rho1(nBas,nBas,nVV)
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double precision,intent(out) :: rho2(nBas,nBAs,nOO)
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! Initialization
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rho1(:,:,:) = 0d0
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rho2(:,:,:) = 0d0
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do ab=1,nVV
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab)
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end do
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end do
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end do
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do ij=1,nOO
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cd = 0
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do c=nO+1,nBas-nR
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do d=c+1,nBas-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij)
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end do
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end do
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kl = 0
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do k=nC+1,nO
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do l=k+1,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij)
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end do
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end do
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end do
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end do
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end do
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end subroutine excitation_density_Tmatrix_so
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63
src/GT/renormalization_factor_Tmatrix_so.f90
Normal file
63
src/GT/renormalization_factor_Tmatrix_so.f90
Normal file
@ -0,0 +1,63 @@
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subroutine renormalization_factor_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
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! Compute renormalization factor of the T-matrix self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,cd,kl
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double precision :: eps
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! Output variables
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double precision,intent(out) :: Z(nBas)
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! Initialize
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Z(:) = 0d0
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!----------------------------------------------
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! T-matrix renormalization factor in the spinorbital basis
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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Z(p) = Z(p) + (rho1(p,i,cd)/eps)**2
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enddo
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enddo
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enddo
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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do kl=1,nOO
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eps = e(p) + e(a) - Omega2(kl)
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Z(p) = Z(p) + (rho2(p,a,kl)/eps)**2
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enddo
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enddo
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enddo
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! Compute renormalization factor from derivative of SigT
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Z(:) = 1d0/(1d0 + Z(:))
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end subroutine renormalization_factor_Tmatrix_so
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63
src/GT/self_energy_Tmatrix_diag_so.f90
Normal file
63
src/GT/self_energy_Tmatrix_diag_so.f90
Normal file
@ -0,0 +1,63 @@
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subroutine self_energy_Tmatrix_diag_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
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! Compute diagonal of the correlation part of the T-matrix self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,cd,kl
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double precision :: eps
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! Output variables
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double precision,intent(out) :: SigT(nBas)
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! Initialize
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SigT(:) = 0d0
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!----------------------------------------------
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! T-matrix self-energy in the spinorbital basis
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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SigT(p) = SigT(p) + rho1(p,i,cd)**2/eps
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enddo
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enddo
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enddo
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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do kl=1,nOO
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eps = e(p) + e(a) - Omega2(kl)
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SigT(p) = SigT(p) + rho2(p,a,kl)**2/eps
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enddo
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enddo
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enddo
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end subroutine self_energy_Tmatrix_diag_so
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124
src/GT/soG0T0.f90
Normal file
124
src/GT/soG0T0.f90
Normal file
@ -0,0 +1,124 @@
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subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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! Perform G0W0 calculation with a T-matrix self-energy (G0T0) in the spinorbital basis
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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integer :: nOO
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integer :: nVV
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double precision :: EcRPA
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double precision :: EcGM
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double precision :: EcBSE
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integer :: nBas2,nC2,nO2,nV2,nR2,nS2
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double precision,allocatable :: Omega1(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: rho1(:,:,:)
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double precision,allocatable :: Omega2(:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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double precision,allocatable :: rho2(:,:,:)
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double precision,allocatable :: SigT(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: eG0T0(:)
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double precision,allocatable :: seHF(:)
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double precision,allocatable :: sERI(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot soG0T0 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Define occupied and virtual spaces
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nBas2 = 2*nBas
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nO2 = 2*nO
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nV2 = 2*nV
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nC2 = 2*nC
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nR2 = 2*nR
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nS2 = nO2*nV2
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! Spatial to spin orbitals
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allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
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call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
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call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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! Dimensions of the rr-RPA linear reponse matrices
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nOO = nO2*(nO2 - 1)/2
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nVV = nV2*(nV2 - 1)/2
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! Memory allocation
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allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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rho1(nBas2,nBas2,nVV),rho2(nBas2,nBas2,nOO), &
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eG0T0(nBas2),SigT(nBas2),Z(nBas2))
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!----------------------------------------------
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! Spinorbital basis
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!----------------------------------------------
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ispin = 4
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! Compute linear response
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call linear_response_pp(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,1d0,seHF,sERI, &
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Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
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call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1)
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call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2)
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! Compute excitation densities for the T-matrix
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call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI,X1,Y1,rho1,X2,Y2,rho2)
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF, &
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Omega1,rho1,Omega2,rho2,SigT)
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! Compute renormalization factor for T-matrix self-energy
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call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF, &
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Omega1,rho1,Omega2,rho2,Z)
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!----------------------------------------------
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! Solve the quasi-particle equation
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!----------------------------------------------
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eG0T0(:) = seHF(:) + Z(:)*SigT(:)
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!----------------------------------------------
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! Dump results
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!----------------------------------------------
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call print_G0T0(nBas2,nO2,seHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA)
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call Bethe_Salpeter_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nS2,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, &
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sERI,seHF,eG0T0,EcBSE)
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||||
end subroutine soG0T0
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@ -14,7 +14,8 @@ subroutine self_energy_exchange_diag(nBas,c,P,ERI,SigX)
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! Local variables
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integer :: q,mu,nu
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integer :: mu,nu
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integer :: q
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double precision,allocatable :: Fx(:,:)
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! Output variables
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||||
|
||||
@ -205,6 +205,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
! Compute Vx for post-HF calculations
|
||||
|
||||
call mo_fock_exchange_potential(nBas,c,K,Vx)
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||||
call mo_fock_exchange_potential(nBas,c,P,ERI,Vx)
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||||
|
||||
end subroutine RHF
|
||||
|
||||
@ -253,7 +253,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
! Compute Vx for post-HF calculations
|
||||
|
||||
do ispin=1,nspin
|
||||
call mo_fock_exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin))
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||||
call mo_fock_exchange_potential(nBas,c(:,:,ispin),P(:,:,ispin),ERI,Vx(:,ispin))
|
||||
end do
|
||||
|
||||
end subroutine UHF
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
|
||||
subroutine mo_fock_exchange_potential(nBas,c,P,ERI,Vx)
|
||||
|
||||
! Compute the exchange potential in the MO basis
|
||||
|
||||
@ -9,12 +9,14 @@ subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: c(nBas,nBas)
|
||||
double precision,intent(in) :: Fx(nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu
|
||||
integer :: p
|
||||
integer :: q
|
||||
double precision,allocatable :: Fx(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -22,13 +24,18 @@ subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
|
||||
|
||||
! Compute Vx
|
||||
|
||||
allocate(Fx(nBas,nBas))
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,Fx)
|
||||
|
||||
Vx(:) = 0d0
|
||||
do p=1,nBas
|
||||
do q=1,nBas
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
Vx(p) = Vx(p) + c(mu,p)*Fx(mu,nu)*c(nu,p)
|
||||
Vx(q) = Vx(q) + c(mu,q)*Fx(mu,nu)*c(nu,q)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
deallocate(Fx)
|
||||
|
||||
end subroutine mo_fock_exchange_potential
|
||||
|
||||
@ -1159,6 +1159,7 @@ program QuAcK
|
||||
|
||||
else
|
||||
|
||||
! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user