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first draft of GHF code

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This commit is contained in:
Pierre-Francois Loos 2023-10-26 14:01:15 +02:00
parent 61261fbcef
commit 7578468081
2 changed files with 46 additions and 45 deletions
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87
src/HF/GHF.f90
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@ -38,17 +38,18 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
integer :: nBas2Sq integer :: nBas2Sq
integer :: nOa integer :: nOa
integer :: nOb integer :: nOb
integer :: nOcc
integer :: n_diis integer :: n_diis
double precision :: Conv double precision :: Conv
double precision :: rcond double precision :: rcond
double precision :: ET,ETaa,ETab,ETba,ETbb double precision :: ET,ETaa,ETbb
double precision :: EV,EVaa,EVab,EVba,EVbb double precision :: EV,EVaa,EVbb
double precision :: EJ,EJaa,EJab,EJba,EJbb double precision :: EJ,EJaaaa,EJaabb,EJbbaa,EJbbbb
double precision :: Ex,Exaa,Exab,Exba,Exbb double precision :: Ex,Exaaaa,Exabba,Exbaab,Exbbbb
double precision :: dipole(ncart) double precision :: dipole(ncart)
double precision,allocatable :: Caa(:,:),Cab(:,:),Cba(:,:),Cbb(:,:) double precision,allocatable :: Ca(:,:),Cb(:,:)
double precision,allocatable :: Jaa(:,:),Jab(:,:),Jba(:,:),Jbb(:,:) double precision,allocatable :: Jaa(:,:),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 :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:) double precision,allocatable :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:)
@ -74,9 +75,9 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Hello world ! Hello world
write(*,*) write(*,*)
write(*,*)'************************************************' write(*,*)'***********************************************'
write(*,*)'* Unrestricted Hartree-Fock calculation *' write(*,*)'* Generalized Hartree-Fock calculation *'
write(*,*)'************************************************' write(*,*)'***********************************************'
write(*,*) write(*,*)
! Useful stuff ! Useful stuff
@ -86,11 +87,11 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
nOa = nO(1) nOa = nO(1)
nOb = nO(2) nOb = nO(2)
nOcc = nOa + nOb
! Memory allocation ! Memory allocation
allocate(Caa(nBas,nBas),Cab(nBas,nBas),Cba(nBas,nBas),Cbb(nBas,nBas), & allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),Jaa(nBas,nBas),Jbb(nBas,nBas), &
Jaa(nBas,nBas),Jab(nBas,nBas),Jba(nBas,nBas),Jbb(nBas,nBas), &
Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), & Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(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), & Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
@ -131,10 +132,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
!------------------------------------------------------------------------ !------------------------------------------------------------------------
write(*,*) write(*,*)
write(*,*)'-----------------------------------------------------------------------' write(*,*)'-----------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A161X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') & write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','E(GHF)','|','EJ(GHF)','|','Ex(GHF)','|','Conv','|' '|','#','|','E(GHF)','|','EJ(GHF)','|','Ex(GHF)','|','Conv','|'
write(*,*)'-----------------------------------------------------------------------' write(*,*)'-----------------------------------------------------------------------------'
do while(Conv > thresh .and. nSCF < maxSCF) do while(Conv > thresh .and. nSCF < maxSCF)
@ -145,23 +146,23 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Build individual Hartree matrices ! Build individual Hartree matrices
call Hartree_matrix_AO_basis(nBas,Paa,ERI,Jaa) call Hartree_matrix_AO_basis(nBas,Paa,ERI,Jaa)
call Hartree_matrix_AO_basis(nBas,Pab,ERI,Jab) ! call Hartree_matrix_AO_basis(nBas,Pab,ERI,Jab)
call Hartree_matrix_AO_basis(nBas,Pba,ERI,Jba) ! call Hartree_matrix_AO_basis(nBas,Pba,ERI,Jba)
call Hartree_matrix_AO_basis(nBas,Pbb,ERI,Jbb) call Hartree_matrix_AO_basis(nBas,Pbb,ERI,Jbb)
! Compute individual exchange matrices ! Compute individual exchange matrices
call exchange_matrix_AO_basis(nBas,Paa,ERI,Kaa) 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,Kab)
call exchange_matrix_AO_basis(nBas,Pba,ERI,Kba) call exchange_matrix_AO_basis(nBas,Pab,ERI,Kba)
call exchange_matrix_AO_basis(nBas,Pbb,ERI,Kbb) call exchange_matrix_AO_basis(nBas,Pbb,ERI,Kbb)
! Build individual Fock matrices ! Build individual Fock matrices
Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jab(:,:) + Kaa(:,:) Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jbb(:,:) + Kaa(:,:)
Fab(:,:) = Hc(:,:) + Jab(:,:) + Jba(:,:) + Kab(:,:) Fab(:,:) = + Kab(:,:)
Fba(:,:) = Hc(:,:) + Jba(:,:) + Jab(:,:) + Kba(:,:) Fba(:,:) = + Kba(:,:)
Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jba(:,:) + Kbb(:,:) Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jaa(:,:) + Kbb(:,:)
! Build super Fock matrix ! Build super Fock matrix
@ -208,10 +209,8 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Form individual coefficient matrices ! Form individual coefficient matrices
Caa(1:nBas,1:nBas) = C( 1:nBas , 1:nBas ) Ca(1:nBas,1:nBas2) = C( 1:nBas ,1:nBas2)
Cab(1:nBas,1:nBas) = C(nBas+1:nBas2, 1:nBas ) Cb(1:nBas,1:nBas2) = C(nBas+1:nBas2,1:nBas2)
Cba(1:nBas,1:nBas) = C( 1:nBas ,nBas+1:nBas2)
Cbb(1:nBas,1:nBas) = C(nBas+1:nBas2,nBas+1:nBas2)
! Mix guess for UHF solution in singlet states ! Mix guess for UHF solution in singlet states
@ -219,10 +218,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Compute individual density matrices ! Compute individual density matrices
Paa(:,:) = matmul(Caa(:,1:nOa),transpose(Caa(:,1:nOa))) Paa(:,:) = matmul(Ca(:,1:nOcc),transpose(Ca(:,1:nOcc)))
Pab(:,:) = matmul(Cab(:,1:nOb),transpose(Cab(:,1:nOb))) Pab(:,:) = matmul(Ca(:,1:nOcc),transpose(Cb(:,1:nOcc)))
Pba(:,:) = matmul(Cba(:,1:nOa),transpose(Cba(:,1:nOa))) Pba(:,:) = matmul(Cb(:,1:nOcc),transpose(Ca(:,1:nOcc)))
Pbb(:,:) = matmul(Cbb(:,1:nOb),transpose(Cbb(:,1:nOb))) Pbb(:,:) = matmul(Cb(:,1:nOcc),transpose(Cb(:,1:nOcc)))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute UHF energy ! Compute UHF energy
@ -231,32 +230,34 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Kinetic energy ! Kinetic energy
ETaa = trace_matrix(nBas,matmul(Paa,T)) ETaa = trace_matrix(nBas,matmul(Paa,T))
ETab = trace_matrix(nBas,matmul(Pab,T))
ETba = trace_matrix(nBas,matmul(Pba,T))
ETbb = trace_matrix(nBas,matmul(Pbb,T)) ETbb = trace_matrix(nBas,matmul(Pbb,T))
ET = ETaa + ETab + ETba + ETbb ET = ETaa + ETbb
! Potential energy ! Potential energy
EVaa = trace_matrix(nBas,matmul(Paa,V)) EVaa = trace_matrix(nBas,matmul(Paa,V))
EVab = trace_matrix(nBas,matmul(Pab,V))
EVba = trace_matrix(nBas,matmul(Pba,V))
EVbb = trace_matrix(nBas,matmul(Pbb,V)) EVbb = trace_matrix(nBas,matmul(Pbb,V))
EV = EVaa + EVab + EVba + EVbb EV = EVaa + EVbb
! Hartree energy: 16 terms? ! Hartree energy: 16 terms?
EJaa = trace_matrix(nBas,matmul(Paa,Jaa)) EJaaaa = +0.5d0*trace_matrix(nBas,matmul(Paa,Jaa))
EJaabb = +0.5d0*trace_matrix(nBas,matmul(Paa,Jbb))
EJbbaa = +0.5d0*trace_matrix(nBas,matmul(Pbb,Jaa))
EJbbbb = +0.5d0*trace_matrix(nBas,matmul(Pbb,Jbb))
EJ = EJaa EJ = EJaaaa + EJaabb + EJbbaa + EJbbbb
! Exchange energy ! Exchange energy
Exaa = -0.5d0*trace_matrix(nBas,matmul(Paa,Kaa)) Exaaaa = -0.5d0*trace_matrix(nBas,matmul(Paa,Kaa))
Exabba = -0.5d0*trace_matrix(nBas,matmul(Pab,Kba))
Exbaab = -0.5d0*trace_matrix(nBas,matmul(Pba,Kab))
Exbbbb = -0.5d0*trace_matrix(nBas,matmul(Pbb,Kbb))
Ex = Exaa Ex = Exaaaa + Exabba + Exbaab + Exbbbb
! Total energy ! Total energy
@ -264,11 +265,11 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
! Dump results ! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,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,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',EHF + ENuc,'|',EJ,'|',Ex,'|',conv,'|' '|',nSCF,'|',EHF + ENuc,'|',EJ,'|',Ex,'|',Conv,'|'
end do end do
write(*,*)'-----------------------------------------------------------------------' write(*,*)'-----------------------------------------------------------------------------'
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! End of SCF loop ! End of SCF loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------

4
src/QuAcK/GQuAcK.f90
View File

@ -98,8 +98,8 @@ subroutine GQuAcK(doGHF,dostab,doMP2,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqs
if(doGHF) then if(doGHF) then
call wall_time(start_HF) call wall_time(start_HF)
! call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, & call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
! nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF) nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF