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working on GHF

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This commit is contained in:
Pierre-Francois Loos 2023-10-26 09:35:48 +02:00
parent e6e46c36a5
commit 90508131e3
18 changed files with 140 additions and 217 deletions
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34
src/AOtoMO/Coulomb_matrix_AO_basis.f90
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@ -1,34 +0,0 @@
subroutine Coulomb_matrix_AO_basis(nBas,P,G,J)
! Compute Coulomb matrix in the AO basis
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
! Local variables
integer :: mu,nu,la,si
! Output variables
double precision,intent(out) :: J(nBas,nBas)
J = 0d0
do si=1,nBas
do nu=1,nBas
do la=1,nBas
do mu=1,nBas
J(mu,nu) = J(mu,nu) + P(la,si)*G(mu,la,nu,si)
enddo
enddo
enddo
enddo
end subroutine

26
src/AOtoMO/Coulomb_matrix_MO_basis.f90
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@ -1,26 +0,0 @@
subroutine Coulomb_matrix_MO_basis(nBas,c,P,G,J)
! Compute Coulomb matrix in the MO basis
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas)
double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
! Output variables
double precision,intent(out) :: J(nBas,nBas)
! Compute Hartree Hamiltonian in the AO basis
call Coulomb_matrix_AO_basis(nBas,P,G,J)
! Transform Coulomb matrix in the MO basis
J = matmul(transpose(c),matmul(J,c))
end subroutine

7
src/AOtoMO/Hartree_matrix_AO_basis.f90
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@ -1,4 +1,4 @@
subroutine Hartree_matrix_AO_basis(nBas,P,Hc,G,H) subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
! Compute Hartree matrix in the AO basis ! Compute Hartree matrix in the AO basis
@ -9,7 +9,7 @@ subroutine Hartree_matrix_AO_basis(nBas,P,Hc,G,H)
integer,intent(in) :: nBas integer,intent(in) :: nBas
double precision,intent(in) :: P(nBas,nBas) double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas),G(nBas,nBas,nBas,nBas) double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
! Local variables ! Local variables
@ -19,7 +19,8 @@ subroutine Hartree_matrix_AO_basis(nBas,P,Hc,G,H)
double precision,intent(out) :: H(nBas,nBas) double precision,intent(out) :: H(nBas,nBas)
H = Hc H(:,:) = 0d0
do mu=1,nBas do mu=1,nBas
do nu=1,nBas do nu=1,nBas
do la=1,nBas do la=1,nBas

6
src/AOtoMO/Hartree_matrix_MO_basis.f90
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@ -1,4 +1,4 @@
subroutine Hartree_matrix_MO_basis(nBas,c,P,Hc,G,H) subroutine Hartree_matrix_MO_basis(nBas,c,P,G,H)
! Compute Hartree matrix in the MO basis ! Compute Hartree matrix in the MO basis
@ -9,7 +9,7 @@ subroutine Hartree_matrix_MO_basis(nBas,c,P,Hc,G,H)
integer,intent(in) :: nBas integer,intent(in) :: nBas
double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas) double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas),G(nBas,nBas,nBas,nBas) double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
! Output variables ! Output variables
@ -17,7 +17,7 @@ subroutine Hartree_matrix_MO_basis(nBas,c,P,Hc,G,H)
! Compute Hartree matrix in the AO basis ! Compute Hartree matrix in the AO basis
call Hartree_matrix_AO_basis(nBas,P,Hc,G,H) call Hartree_matrix_AO_basis(nBas,P,G,H)
! Transform Hartree matrix in the MO basis ! Transform Hartree matrix in the MO basis

6
src/GF/qsGF2.f90
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@ -131,9 +131,9 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
@ -208,7 +208,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,tr
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Coulomb energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))

6
src/GF/qsUGF2.f90
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@ -146,10 +146,10 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
do is=1,nspin do is=1,nspin
call Coulomb_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is)) call Hartree_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is))
end do end do
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
@ -277,7 +277,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:))) EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:)))
end do end do
! Coulomb energy ! Hartree energy
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1))) EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) & EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &

6
src/GT/qsGTeh.f90
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@ -158,9 +158,9 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
@ -240,7 +240,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Coulomb energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))

6
src/GT/qsGTpp.f90
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@ -172,9 +172,9 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
@ -284,7 +284,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Coulomb energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))

6
src/GT/qsUGTpp.f90
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@ -172,9 +172,9 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
do ispin=1,nspin do ispin=1,nspin
call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), & call Hartree_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), &
J(:,:,ispin)) J(:,:,ispin))
end do end do
@ -362,7 +362,7 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:))) EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
end do end do
! Coulomb energy ! Hartree energy
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1))) EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) & EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &

6
src/GW/SRG_qsGW.f90
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@ -154,9 +154,9 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
call wall_time(t1) call wall_time(t1)
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
@ -259,7 +259,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Coulomb energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))

6
src/GW/qsGW.f90
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@ -158,9 +158,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J) call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
@ -239,7 +239,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
! Coulomb energy ! Hartree energy
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))

6
src/GW/qsUGW.f90
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@ -167,10 +167,10 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
nSCF = nSCF + 1 nSCF = nSCF + 1
! Buid Coulomb matrix ! Buid Hartree matrix
do is=1,nspin do is=1,nspin
call Coulomb_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is)) call Hartree_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is))
end do end do
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
@ -307,7 +307,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:))) EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:)))
end do end do
! Coulomb energy ! Hartree energy
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1))) EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) & EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &

177
src/HF/GHF.f90
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@ -1,5 +1,5 @@
subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P) nBas,nBas2,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
! Perform unrestricted Hartree-Fock calculation ! Perform unrestricted Hartree-Fock calculation
@ -11,10 +11,11 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
integer,intent(in) :: maxSCF integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
integer,intent(in) :: guess_type integer,intent(in) :: guess_type
logical,intent(in) :: mix double precision,intent(in) :: mix
double precision,intent(in) :: level_shift double precision,intent(in) :: level_shift
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nBas2
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
@ -34,9 +35,12 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
integer :: nSCF integer :: nSCF
integer :: nBasSq integer :: nBasSq
integer :: nBas2Sq
integer :: nOa
integer :: nOb
integer :: n_diis integer :: n_diis
double precision :: conv double precision :: Conv
double precision :: rcond(nspin) double precision :: rcond
double precision :: ET(nspin) double precision :: ET(nspin)
double precision :: EV(nspin) double precision :: EV(nspin)
double precision :: EJ(nsp) double precision :: EJ(nsp)
@ -47,9 +51,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
double precision,allocatable :: Jaa(:,:),Jab(:,:),Jba(:,:),Jbb(:,:) double precision,allocatable :: Jaa(:,:),Jab(:,:),Jba(:,:),Jbb(:,:)
double precision,allocatable :: Kaa(:,:),Kab(:,:),Kba(:,:),Kbb(:,:) double precision,allocatable :: Kaa(:,:),Kab(:,:),Kba(:,:),Kbb(:,:)
double precision,allocatable :: Faa(:,:),Fab(:,:),Fba(:,:),Fbb(:,:) double precision,allocatable :: Faa(:,:),Fab(:,:),Fba(:,:),Fbb(:,:)
double precision,allocatable :: Cp(:,:,:,:) double precision,allocatable :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:)
double precision,allocatable :: F(:,:) double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
double precision,allocatable :: Cp(:,:)
double precision,allocatable :: err(:,:) double precision,allocatable :: err(:,:)
double precision,allocatable :: err_diis(:,:) double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
@ -60,9 +65,9 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Output variables ! Output variables
double precision,intent(out) :: EHF double precision,intent(out) :: EHF
double precision,intent(out) :: e(nBas) double precision,intent(out) :: e(nBas2)
double precision,intent(out) :: c(nBas,nBas) double precision,intent(out) :: C(nBas2,nBas2)
double precision,intent(out) :: P(nBas,nBas) double precision,intent(out) :: P(nBas2,nBas2)
! Hello world ! Hello world
@ -75,28 +80,44 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Useful stuff ! Useful stuff
nBasSq = nBas*nBas nBasSq = nBas*nBas
nBas2Sq = nBas2*nBas2
nOa = nO(1)
nOb = nO(2)
! Memory allocation ! Memory allocation
allocate(Caa(nBas,nBas),Jab(F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), & allocate(Caa(nBas,nBas),Cab(nBas,nBas),Cba(nBas,nBas),Cbb(nBas,nBas), &
K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), & Jaa(nBas,nBas),Jab(nBas,nBas),Jba(nBas,nBas),Jbb(nBas,nBas), &
err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin)) Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), &
Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
F(nBas2,nBas2),Fp(nBas2,nBas2),Cp(nBas2,nBas2),err(nBas2,nBas2), &
err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis))
! Guess coefficients and demsity matrices ! Guess coefficients and demsity matrices
do ispin=1,nspin ! do ispin=1,nspin
call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin)) ! call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin))) ! P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
end do ! end do
! Initialization ! Initialization
nSCF = 0 nSCF = 0
conv = 1d0 Conv = 1d0
n_diis = 0 n_diis = 0
F_diis(:,:,:) = 0d0 F_diis(:,:) = 0d0
err_diis(:,:,:) = 0d0 err_diis(:,:) = 0d0
! Construct super overlap matrix
! TO DO
! Construct super orthogonalization matrix
! TO DO
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main SCF loop ! Main SCF loop
@ -108,88 +129,90 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
'|','#','|','E(UHF)','|','Ex(UHF)','|','Conv','|' '|','#','|','E(UHF)','|','Ex(UHF)','|','Conv','|'
write(*,*)'----------------------------------------------------------' write(*,*)'----------------------------------------------------------'
do while(conv > thresh .and. nSCF < maxSCF) do while(Conv > thresh .and. nSCF < maxSCF)
! Increment ! Increment
nSCF = nSCF + 1 nSCF = nSCF + 1
! Build Coulomb repulsion ! Build individual Hartree matrices
do ispin=1,nspin call Hartree_matrix_AO_basis(nBas,Paa,ERI,Jaa)
call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin)) call Hartree_matrix_AO_basis(nBas,Pab,ERI,Jab)
end do 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,Paa,ERI,Kaa)
call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),K(:,:,ispin)) call exchange_matrix_AO_basis(nBas,Pab,ERI,Kab)
end do 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 Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jab(:,:) + Kaa(:,:)
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin) Fab(:,:) = Hc(:,:) + Jab(:,:) + Jba(:,:) + Kab(:,:)
end do 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 ! Check convergence
do ispin=1,nspin ! err(:,:) = matmul(F(:,:),matmul(P(:,:),S(:,:))) - matmul(matmul(S(:,:),P(:,:)),F(:,:))
err(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),P(:,:,ispin)),F(:,:,ispin))
end do
if(nSCF > 1) conv = maxval(abs(err(:,:,:))) ! if(nSCF > 1) conv = maxval(abs(err(:,:)))
! DIIS extrapolation ! DIIS extrapolation
if(max_diis > 1) then ! if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
do ispin=1,nspin call DIIS_extrapolation(rcond,nBas2Sq,nBas2Sq,n_diis,err_diis(:,1:n_diis),F_diis(:,1:n_diis),err,F)
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
end if ! end if
! Level-shifting ! Level-shifting
if(level_shift > 0d0 .and. Conv > thresh) then if(level_shift > 0d0 .and. Conv > thresh) then
do ispin=1,nspin call level_shifting(level_shift,nBas,nOa+nOb,S,C,F)
call level_shifting(level_shift,nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
end do
end if end if
! Transform Fock matrix in orthogonal basis ! Transform Fock matrix in orthogonal basis
do ispin=1,nspin Fp(:,:) = matmul(transpose(X),matmul(F,X))
Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
end do
! Diagonalize Fock matrix to get eigenvectors and eigenvalues ! Diagonalize Fock matrix to get eigenvectors and eigenvalues
cp(:,:,:) = Fp(:,:,:) Cp(:,:) = Fp(:,:)
do ispin=1,nspin call diagonalize_matrix(nBas2,Cp,e)
call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
end do
! Back-transform eigenvectors in non-orthogonal basis ! Back-transform eigenvectors in non-orthogonal basis
do ispin=1,nspin C(:,:) = matmul(X,Cp)
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
end do ! Form individual coefficient matrices
! TO DO
! Mix guess for UHF solution in singlet states ! 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 Paa(:,:) = matmul(Caa(:,1:nOa),transpose(Caa(:,1:nOa)))
P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin))) Pab(:,:) = matmul(Cab(:,1:nOb),transpose(Cab(:,1:nOb)))
end do Pba(:,:) = matmul(Cba(:,1:nOa),transpose(Cba(:,1:nOa)))
Pbb(:,:) = matmul(Cbb(:,1:nOb),transpose(Cbb(:,1:nOb)))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute UHF energy ! Compute UHF energy
@ -197,36 +220,36 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Kinetic energy ! Kinetic energy
do ispin=1,nspin ! do ispin=1,nspin
ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:))) ! ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
end do ! end do
! Potential energy ! Potential energy
do ispin=1,nspin ! do ispin=1,nspin
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:))) ! EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
end do ! end do
! Coulomb energy ! Hartree energy
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1))) ! EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) ! EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2))) ! EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
! Exchange energy ! Exchange energy
do ispin=1,nspin ! do ispin=1,nspin
Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin))) ! Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
end do ! end do
! Total energy ! Total energy
EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) ! EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
! Dump results ! 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)') & ! 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,'|' ! '|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
end do end do
write(*,*)'----------------------------------------------------------' write(*,*)'----------------------------------------------------------'
@ -250,7 +273,7 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Compute final UHF energy ! Compute final UHF energy
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole) ! 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 print_GHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
end subroutine end subroutine

2
src/HF/RHF.f90
View File

@ -109,7 +109,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc
! Build Fock matrix ! 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) call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)

2
src/HF/RMOM.f90
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@ -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 ! 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) call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5*K(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5*K(:,:)

6
src/HF/ROHF.f90
View File

@ -115,10 +115,10 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
nSCF = nSCF + 1 nSCF = nSCF + 1
! Build Coulomb repulsion ! Build Hartree repulsion
do ispin=1,nspin 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 end do
! Compute exchange potential ! 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(:,:))) EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
end do end do
! Coulomb energy ! Hartree energy
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1))) EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))

6
src/HF/UHF.f90
View File

@ -112,10 +112,10 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
nSCF = nSCF + 1 nSCF = nSCF + 1
! Build Coulomb repulsion ! Build Hartree repulsion
do ispin=1,nspin 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 end do
! Compute exchange potential ! 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(:,:))) EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
end do end do
! Coulomb energy ! Hartree energy
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1))) EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))

41
src/HF/mo_fock_exchange_potential.f90
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@ -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