mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
working on GHF
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e6e46c36a5
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90508131e3
@ -1,34 +0,0 @@
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subroutine Coulomb_matrix_AO_basis(nBas,P,G,J)
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! Compute Coulomb matrix in the AO basis
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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
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: mu,nu,la,si
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! Output variables
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double precision,intent(out) :: J(nBas,nBas)
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J = 0d0
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do si=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do mu=1,nBas
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J(mu,nu) = J(mu,nu) + P(la,si)*G(mu,la,nu,si)
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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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@ -1,26 +0,0 @@
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subroutine Coulomb_matrix_MO_basis(nBas,c,P,G,J)
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! Compute Coulomb matrix in the MO basis
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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
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double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas)
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double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
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! Output variables
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double precision,intent(out) :: J(nBas,nBas)
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! Compute Hartree Hamiltonian in the AO basis
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call Coulomb_matrix_AO_basis(nBas,P,G,J)
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! Transform Coulomb matrix in the MO basis
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J = matmul(transpose(c),matmul(J,c))
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end subroutine
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@ -1,4 +1,4 @@
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subroutine Hartree_matrix_AO_basis(nBas,P,Hc,G,H)
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subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
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! Compute Hartree matrix in the AO basis
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@ -9,7 +9,7 @@ subroutine Hartree_matrix_AO_basis(nBas,P,Hc,G,H)
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integer,intent(in) :: nBas
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas),G(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
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! Local variables
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@ -19,7 +19,8 @@ subroutine Hartree_matrix_AO_basis(nBas,P,Hc,G,H)
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double precision,intent(out) :: H(nBas,nBas)
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H = Hc
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H(:,:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do la=1,nBas
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@ -1,4 +1,4 @@
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subroutine Hartree_matrix_MO_basis(nBas,c,P,Hc,G,H)
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subroutine Hartree_matrix_MO_basis(nBas,c,P,G,H)
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! Compute Hartree matrix in the MO basis
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@ -9,7 +9,7 @@ subroutine Hartree_matrix_MO_basis(nBas,c,P,Hc,G,H)
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integer,intent(in) :: nBas
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double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas),G(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
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! Output variables
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@ -17,7 +17,7 @@ subroutine Hartree_matrix_MO_basis(nBas,c,P,Hc,G,H)
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! Compute Hartree matrix in the AO basis
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call Hartree_matrix_AO_basis(nBas,P,Hc,G,H)
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call Hartree_matrix_AO_basis(nBas,P,G,H)
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! Transform Hartree matrix in the MO basis
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@ -131,9 +131,9 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
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call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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@ -208,7 +208,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
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EV = trace_matrix(nBas,matmul(P,V))
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! Coulomb energy
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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@ -146,10 +146,10 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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do is=1,nspin
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call Coulomb_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is))
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call Hartree_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is))
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end do
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! Compute exchange part of the self-energy
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@ -277,7 +277,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
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EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:)))
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end do
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! Coulomb energy
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! Hartree energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
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@ -158,9 +158,9 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
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call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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@ -240,7 +240,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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EV = trace_matrix(nBas,matmul(P,V))
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! Coulomb energy
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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@ -172,9 +172,9 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
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call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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@ -284,7 +284,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
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EV = trace_matrix(nBas,matmul(P,V))
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! Coulomb energy
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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@ -172,9 +172,9 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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do ispin=1,nspin
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call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), &
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call Hartree_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), &
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J(:,:,ispin))
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end do
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@ -362,7 +362,7 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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! Hartree energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
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@ -154,9 +154,9 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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call wall_time(t1)
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call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
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call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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@ -259,7 +259,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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EV = trace_matrix(nBas,matmul(P,V))
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! Coulomb energy
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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@ -158,9 +158,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
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call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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@ -239,7 +239,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
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EV = trace_matrix(nBas,matmul(P,V))
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! Coulomb energy
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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@ -167,10 +167,10 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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! Buid Hartree matrix
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do is=1,nspin
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call Coulomb_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is))
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call Hartree_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is))
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end do
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! Compute exchange part of the self-energy
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@ -307,7 +307,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:)))
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end do
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! Coulomb energy
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! Hartree energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
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179
src/HF/GHF.f90
179
src/HF/GHF.f90
@ -1,5 +1,5 @@
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subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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nBas,nBas2,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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! Perform unrestricted Hartree-Fock calculation
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@ -11,10 +11,11 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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logical,intent(in) :: mix
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double precision,intent(in) :: mix
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double precision,intent(in) :: level_shift
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas2
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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@ -34,9 +35,12 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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integer :: nSCF
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integer :: nBasSq
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integer :: nBas2Sq
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integer :: nOa
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integer :: nOb
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integer :: n_diis
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double precision :: conv
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double precision :: rcond(nspin)
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double precision :: Conv
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double precision :: rcond
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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@ -47,9 +51,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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double precision,allocatable :: Jaa(:,:),Jab(:,:),Jba(:,:),Jbb(:,:)
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double precision,allocatable :: Kaa(:,:),Kab(:,:),Kba(:,:),Kbb(:,:)
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double precision,allocatable :: Faa(:,:),Fab(:,:),Fba(:,:),Fbb(:,:)
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double precision,allocatable :: Cp(:,:,:,:)
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double precision,allocatable :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Fp(:,:)
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double precision,allocatable :: Cp(:,:)
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double precision,allocatable :: err(:,:)
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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@ -60,9 +65,9 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas)
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double precision,intent(out) :: c(nBas,nBas)
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double precision,intent(out) :: P(nBas,nBas)
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double precision,intent(out) :: e(nBas2)
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double precision,intent(out) :: C(nBas2,nBas2)
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double precision,intent(out) :: P(nBas2,nBas2)
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! Hello world
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@ -75,28 +80,44 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Useful stuff
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nBasSq = nBas*nBas
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nBas2Sq = nBas2*nBas2
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nOa = nO(1)
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nOb = nO(2)
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! Memory allocation
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allocate(Caa(nBas,nBas),Jab(F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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allocate(Caa(nBas,nBas),Cab(nBas,nBas),Cba(nBas,nBas),Cbb(nBas,nBas), &
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Jaa(nBas,nBas),Jab(nBas,nBas),Jba(nBas,nBas),Jbb(nBas,nBas), &
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Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
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Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), &
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Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
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F(nBas2,nBas2),Fp(nBas2,nBas2),Cp(nBas2,nBas2),err(nBas2,nBas2), &
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err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis))
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! Guess coefficients and demsity matrices
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do ispin=1,nspin
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call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
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P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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end do
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! do ispin=1,nspin
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! call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
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! P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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! end do
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! Initialization
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nSCF = 0
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conv = 1d0
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Conv = 1d0
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n_diis = 0
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F_diis(:,:,:) = 0d0
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err_diis(:,:,:) = 0d0
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n_diis = 0
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F_diis(:,:) = 0d0
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err_diis(:,:) = 0d0
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! Construct super overlap matrix
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! TO DO
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! Construct super orthogonalization matrix
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! TO DO
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!------------------------------------------------------------------------
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! Main SCF loop
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@ -108,88 +129,90 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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'|','#','|','E(UHF)','|','Ex(UHF)','|','Conv','|'
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write(*,*)'----------------------------------------------------------'
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do while(conv > thresh .and. nSCF < maxSCF)
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||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
|
||||
! Increment
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
! Build Coulomb repulsion
|
||||
! Build individual Hartree matrices
|
||||
|
||||
do ispin=1,nspin
|
||||
call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
|
||||
end do
|
||||
call Hartree_matrix_AO_basis(nBas,Paa,ERI,Jaa)
|
||||
call Hartree_matrix_AO_basis(nBas,Pab,ERI,Jab)
|
||||
call Hartree_matrix_AO_basis(nBas,Pba,ERI,Jba)
|
||||
call Hartree_matrix_AO_basis(nBas,Pbb,ERI,Jbb)
|
||||
|
||||
! Compute exchange potential
|
||||
! Compute individual exchange matrices
|
||||
|
||||
do ispin=1,nspin
|
||||
call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),K(:,:,ispin))
|
||||
end do
|
||||
call exchange_matrix_AO_basis(nBas,Paa,ERI,Kaa)
|
||||
call exchange_matrix_AO_basis(nBas,Pab,ERI,Kab)
|
||||
call exchange_matrix_AO_basis(nBas,Pba,ERI,Kba)
|
||||
call exchange_matrix_AO_basis(nBas,Pbb,ERI,Kbb)
|
||||
|
||||
! Build Fock operator
|
||||
! Build individual Fock matrices
|
||||
|
||||
do ispin=1,nspin
|
||||
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin)
|
||||
end do
|
||||
Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jab(:,:) + Kaa(:,:)
|
||||
Fab(:,:) = Hc(:,:) + Jab(:,:) + Jba(:,:) + Kab(:,:)
|
||||
Fba(:,:) = Hc(:,:) + Jba(:,:) + Jab(:,:) + Kba(:,:)
|
||||
Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jba(:,:) + Kbb(:,:)
|
||||
|
||||
! Build super Fock matrix
|
||||
|
||||
F( 1:nBas , 1:nBas ) = Faa(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2, 1:nBas ) = Fab(1:nBas,1:nBas)
|
||||
F( 1:nBas ,nBas+1:nBas2) = Fba(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2,nBas+1:nBas2) = Fbb(1:nBas,1:nBas)
|
||||
|
||||
! Check convergence
|
||||
|
||||
do ispin=1,nspin
|
||||
err(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),P(:,:,ispin)),F(:,:,ispin))
|
||||
end do
|
||||
! err(:,:) = matmul(F(:,:),matmul(P(:,:),S(:,:))) - matmul(matmul(S(:,:),P(:,:)),F(:,:))
|
||||
|
||||
if(nSCF > 1) conv = maxval(abs(err(:,:,:)))
|
||||
! if(nSCF > 1) conv = maxval(abs(err(:,:)))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
if(max_diis > 1) then
|
||||
! if(max_diis > 1) then
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
do ispin=1,nspin
|
||||
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
|
||||
F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
call DIIS_extrapolation(rcond,nBas2Sq,nBas2Sq,n_diis,err_diis(:,1:n_diis),F_diis(:,1:n_diis),err,F)
|
||||
|
||||
end if
|
||||
! end if
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(level_shift > 0d0 .and. Conv > thresh) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call level_shifting(level_shift,nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
call level_shifting(level_shift,nBas,nOa+nOb,S,C,F)
|
||||
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
do ispin=1,nspin
|
||||
Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
|
||||
end do
|
||||
Fp(:,:) = matmul(transpose(X),matmul(F,X))
|
||||
|
||||
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
||||
|
||||
cp(:,:,:) = Fp(:,:,:)
|
||||
do ispin=1,nspin
|
||||
call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
|
||||
end do
|
||||
Cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas2,Cp,e)
|
||||
|
||||
! Back-transform eigenvectors in non-orthogonal basis
|
||||
|
||||
do ispin=1,nspin
|
||||
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
|
||||
end do
|
||||
C(:,:) = matmul(X,Cp)
|
||||
|
||||
! Form individual coefficient matrices
|
||||
|
||||
! TO DO
|
||||
|
||||
! Mix guess for UHF solution in singlet states
|
||||
|
||||
if(mix .and. nSCF == 1) call mix_guess(nBas,nO,c)
|
||||
! if(nSCF == 1) call mix_guess(nBas,nO,mix,c)
|
||||
|
||||
! Compute density matrix
|
||||
! Compute individual density matrices
|
||||
|
||||
do ispin=1,nspin
|
||||
P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
|
||||
end do
|
||||
Paa(:,:) = matmul(Caa(:,1:nOa),transpose(Caa(:,1:nOa)))
|
||||
Pab(:,:) = matmul(Cab(:,1:nOb),transpose(Cab(:,1:nOb)))
|
||||
Pba(:,:) = matmul(Cba(:,1:nOa),transpose(Cba(:,1:nOa)))
|
||||
Pbb(:,:) = matmul(Cbb(:,1:nOb),transpose(Cbb(:,1:nOb)))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute UHF energy
|
||||
@ -197,36 +220,36 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
|
||||
! Kinetic energy
|
||||
|
||||
do ispin=1,nspin
|
||||
ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
|
||||
end do
|
||||
! do ispin=1,nspin
|
||||
! ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
|
||||
! end do
|
||||
|
||||
! Potential energy
|
||||
|
||||
do ispin=1,nspin
|
||||
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
|
||||
end do
|
||||
! do ispin=1,nspin
|
||||
! EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
|
||||
! end do
|
||||
|
||||
! Coulomb energy
|
||||
! Hartree energy
|
||||
|
||||
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
||||
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
|
||||
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
|
||||
! EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
||||
! EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
|
||||
! EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
|
||||
|
||||
! Exchange energy
|
||||
|
||||
do ispin=1,nspin
|
||||
Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
|
||||
end do
|
||||
! do ispin=1,nspin
|
||||
! Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
|
||||
! end do
|
||||
|
||||
! Total energy
|
||||
|
||||
EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
|
||||
! EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
|
||||
! write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
! '|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
|
||||
|
||||
end do
|
||||
write(*,*)'----------------------------------------------------------'
|
||||
@ -250,7 +273,7 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
|
||||
! Compute final UHF energy
|
||||
|
||||
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
|
||||
call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
|
||||
! call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
|
||||
! call print_GHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
|
||||
|
||||
end subroutine
|
||||
|
@ -109,7 +109,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
|
||||
|
||||
! Build Fock matrix
|
||||
|
||||
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call Hartree_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,K)
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
|
||||
|
@ -99,7 +99,7 @@ subroutine RMOM(maxSCF,thresh,max_diis,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
|
||||
|
||||
! Build Fock matrix
|
||||
|
||||
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call Hartree_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,K)
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5*K(:,:)
|
||||
|
@ -115,10 +115,10 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
! Build Coulomb repulsion
|
||||
! Build Hartree repulsion
|
||||
|
||||
do ispin=1,nspin
|
||||
call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
|
||||
call Hartree_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Compute exchange potential
|
||||
@ -195,7 +195,7 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
|
||||
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
|
||||
end do
|
||||
|
||||
! Coulomb energy
|
||||
! Hartree energy
|
||||
|
||||
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
||||
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
|
||||
|
@ -112,10 +112,10 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
! Build Coulomb repulsion
|
||||
! Build Hartree repulsion
|
||||
|
||||
do ispin=1,nspin
|
||||
call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
|
||||
call Hartree_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Compute exchange potential
|
||||
@ -205,7 +205,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
|
||||
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
|
||||
end do
|
||||
|
||||
! Coulomb energy
|
||||
! Hartree energy
|
||||
|
||||
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
||||
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
|
||||
|
@ -1,41 +0,0 @@
|
||||
subroutine mo_fock_exchange_potential(nBas,c,P,ERI,Vx)
|
||||
|
||||
! Compute the exchange potential in the MO basis
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: c(nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu
|
||||
integer :: q
|
||||
double precision,allocatable :: Fx(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Vx(nBas)
|
||||
|
||||
! Compute Vx
|
||||
|
||||
allocate(Fx(nBas,nBas))
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,Fx)
|
||||
|
||||
Vx(:) = 0d0
|
||||
do q=1,nBas
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
Vx(q) = Vx(q) + c(mu,q)*Fx(mu,nu)*c(nu,q)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
deallocate(Fx)
|
||||
|
||||
end subroutine
|
Loading…
Reference in New Issue
Block a user