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https://github.com/pfloos/quack
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first draft of GHF code
This commit is contained in:
Pierre-Francois Loos
parent
61261fbcef
commit
7578468081
@ -38,17 +38,18 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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integer :: nBas2Sq
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integer :: nOa
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integer :: nOb
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integer :: nOcc
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integer :: n_diis
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double precision :: Conv
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double precision :: rcond
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double precision :: ET,ETaa,ETab,ETba,ETbb
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double precision :: EV,EVaa,EVab,EVba,EVbb
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double precision :: EJ,EJaa,EJab,EJba,EJbb
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double precision :: Ex,Exaa,Exab,Exba,Exbb
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double precision :: ET,ETaa,ETbb
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double precision :: EV,EVaa,EVbb
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double precision :: EJ,EJaaaa,EJaabb,EJbbaa,EJbbbb
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double precision :: Ex,Exaaaa,Exabba,Exbaab,Exbbbb
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double precision :: dipole(ncart)
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double precision,allocatable :: Caa(:,:),Cab(:,:),Cba(:,:),Cbb(:,:)
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double precision,allocatable :: Jaa(:,:),Jab(:,:),Jba(:,:),Jbb(:,:)
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double precision,allocatable :: Ca(:,:),Cb(:,:)
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double precision,allocatable :: Jaa(:,:),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 :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:)
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@ -74,9 +75,9 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Unrestricted Hartree-Fock calculation *'
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write(*,*)'************************************************'
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write(*,*)'***********************************************'
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write(*,*)'* Generalized Hartree-Fock calculation *'
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write(*,*)'***********************************************'
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write(*,*)
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! Useful stuff
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@ -86,11 +87,11 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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nOa = nO(1)
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nOb = nO(2)
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nOcc = nOa + nOb
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! Memory allocation
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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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allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),Jaa(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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@ -131,10 +132,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'-----------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A161X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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write(*,*)'-----------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(GHF)','|','EJ(GHF)','|','Ex(GHF)','|','Conv','|'
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write(*,*)'-----------------------------------------------------------------------'
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write(*,*)'-----------------------------------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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@ -145,23 +146,23 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Build individual Hartree matrices
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call Hartree_matrix_AO_basis(nBas,Paa,ERI,Jaa)
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call Hartree_matrix_AO_basis(nBas,Pab,ERI,Jab)
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call Hartree_matrix_AO_basis(nBas,Pba,ERI,Jba)
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! call Hartree_matrix_AO_basis(nBas,Pab,ERI,Jab)
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! call Hartree_matrix_AO_basis(nBas,Pba,ERI,Jba)
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call Hartree_matrix_AO_basis(nBas,Pbb,ERI,Jbb)
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! Compute individual exchange matrices
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call exchange_matrix_AO_basis(nBas,Paa,ERI,Kaa)
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call exchange_matrix_AO_basis(nBas,Pab,ERI,Kab)
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call exchange_matrix_AO_basis(nBas,Pba,ERI,Kba)
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call exchange_matrix_AO_basis(nBas,Pba,ERI,Kab)
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call exchange_matrix_AO_basis(nBas,Pab,ERI,Kba)
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call exchange_matrix_AO_basis(nBas,Pbb,ERI,Kbb)
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! Build individual Fock matrices
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Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jab(:,:) + Kaa(:,:)
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Fab(:,:) = Hc(:,:) + Jab(:,:) + Jba(:,:) + Kab(:,:)
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Fba(:,:) = Hc(:,:) + Jba(:,:) + Jab(:,:) + Kba(:,:)
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Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jba(:,:) + Kbb(:,:)
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Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jbb(:,:) + Kaa(:,:)
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Fab(:,:) = + Kab(:,:)
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Fba(:,:) = + Kba(:,:)
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Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jaa(:,:) + Kbb(:,:)
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! Build super Fock matrix
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@ -208,10 +209,8 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Form individual coefficient matrices
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Caa(1:nBas,1:nBas) = C( 1:nBas , 1:nBas )
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Cab(1:nBas,1:nBas) = C(nBas+1:nBas2, 1:nBas )
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Cba(1:nBas,1:nBas) = C( 1:nBas ,nBas+1:nBas2)
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Cbb(1:nBas,1:nBas) = C(nBas+1:nBas2,nBas+1:nBas2)
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Ca(1:nBas,1:nBas2) = C( 1:nBas ,1:nBas2)
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Cb(1:nBas,1:nBas2) = C(nBas+1:nBas2,1:nBas2)
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! Mix guess for UHF solution in singlet states
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@ -219,10 +218,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Compute individual density matrices
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Paa(:,:) = matmul(Caa(:,1:nOa),transpose(Caa(:,1:nOa)))
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Pab(:,:) = matmul(Cab(:,1:nOb),transpose(Cab(:,1:nOb)))
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Pba(:,:) = matmul(Cba(:,1:nOa),transpose(Cba(:,1:nOa)))
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Pbb(:,:) = matmul(Cbb(:,1:nOb),transpose(Cbb(:,1:nOb)))
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Paa(:,:) = matmul(Ca(:,1:nOcc),transpose(Ca(:,1:nOcc)))
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Pab(:,:) = matmul(Ca(:,1:nOcc),transpose(Cb(:,1:nOcc)))
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Pba(:,:) = matmul(Cb(:,1:nOcc),transpose(Ca(:,1:nOcc)))
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Pbb(:,:) = matmul(Cb(:,1:nOcc),transpose(Cb(:,1:nOcc)))
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!------------------------------------------------------------------------
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! Compute UHF energy
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@ -231,32 +230,34 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Kinetic energy
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ETaa = trace_matrix(nBas,matmul(Paa,T))
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ETab = trace_matrix(nBas,matmul(Pab,T))
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ETba = trace_matrix(nBas,matmul(Pba,T))
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ETbb = trace_matrix(nBas,matmul(Pbb,T))
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ET = ETaa + ETab + ETba + ETbb
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ET = ETaa + ETbb
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! Potential energy
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EVaa = trace_matrix(nBas,matmul(Paa,V))
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EVab = trace_matrix(nBas,matmul(Pab,V))
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EVba = trace_matrix(nBas,matmul(Pba,V))
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EVbb = trace_matrix(nBas,matmul(Pbb,V))
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EV = EVaa + EVab + EVba + EVbb
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EV = EVaa + EVbb
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! Hartree energy: 16 terms?
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EJaa = trace_matrix(nBas,matmul(Paa,Jaa))
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EJaaaa = +0.5d0*trace_matrix(nBas,matmul(Paa,Jaa))
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EJaabb = +0.5d0*trace_matrix(nBas,matmul(Paa,Jbb))
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EJbbaa = +0.5d0*trace_matrix(nBas,matmul(Pbb,Jaa))
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EJbbbb = +0.5d0*trace_matrix(nBas,matmul(Pbb,Jbb))
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EJ = EJaa
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EJ = EJaaaa + EJaabb + EJbbaa + EJbbbb
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! Exchange energy
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Exaa = -0.5d0*trace_matrix(nBas,matmul(Paa,Kaa))
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Exaaaa = -0.5d0*trace_matrix(nBas,matmul(Paa,Kaa))
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Exabba = -0.5d0*trace_matrix(nBas,matmul(Pab,Kba))
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Exbaab = -0.5d0*trace_matrix(nBas,matmul(Pba,Kab))
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Exbbbb = -0.5d0*trace_matrix(nBas,matmul(Pbb,Kbb))
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Ex = Exaa
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Ex = Exaaaa + Exabba + Exbaab + Exbbbb
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! Total energy
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@ -264,11 +265,11 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Dump results
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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)') &
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'|',nSCF,'|',EHF + ENuc,'|',EJ,'|',Ex,'|',conv,'|'
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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)') &
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'|',nSCF,'|',EHF + ENuc,'|',EJ,'|',Ex,'|',Conv,'|'
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end do
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write(*,*)'-----------------------------------------------------------------------'
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write(*,*)'-----------------------------------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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@ -98,8 +98,8 @@ subroutine GQuAcK(doGHF,dostab,doMP2,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqs
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if(doGHF) then
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call wall_time(start_HF)
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! call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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! nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nBas2,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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