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https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
fix UHF
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83e5c9b07c
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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F F F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F F F F
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F F F F F F
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# * unrestricted version available
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# * unrestricted version available
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@ -39,34 +39,15 @@ subroutine HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_di
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double precision :: start_HF ,end_HF ,t_HF
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double precision :: start_HF ,end_HF ,t_HF
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integer :: nSCF
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double precision :: ET
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double precision :: EV
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double precision :: EJ
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double precision :: EK
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double precision :: dipole(ncart)
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double precision :: Conv
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double precision :: Gap
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double precision :: rcond
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double precision,external :: trace_matrix
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double precision,allocatable :: error(:,:)
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: Fp(:,:)
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! Output variables
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! Output variables
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logical,intent(out) :: unrestricted
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logical,intent(out) :: unrestricted
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double precision,intent(out) :: EHF
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double precision,intent(out) :: EHF
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double precision,intent(out) :: epsHF(nBas)
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double precision,intent(out) :: epsHF(nBas,nspin)
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double precision,intent(out) :: cHF(nBas,nBas)
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double precision,intent(out) :: cHF(nBas,nBas,nspin)
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double precision,intent(out) :: PHF(nBas,nBas)
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double precision,intent(out) :: PHF(nBas,nBas,nspin)
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double precision,intent(out) :: F(nBas,nBas)
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double precision,intent(out) :: F(nBas,nBas,nspin)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute RHF energy
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! Compute RHF energy
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@ -239,6 +239,6 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
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! Compute final UHF energy
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! Compute final UHF energy
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call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_ROHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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call print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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end subroutine
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end subroutine
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@ -112,35 +112,6 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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nSCF = nSCF + 1
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nSCF = nSCF + 1
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! Transform Fock matrix in orthogonal basis
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do ispin=1,nspin
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Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
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end do
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:,:) = Fp(:,:,:)
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do ispin=1,nspin
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call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
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end do
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! Back-transform eigenvectors in non-orthogonal basis
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do ispin=1,nspin
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c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
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end do
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! Mix guess for UHF solution in singlet states
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if(mix .and. nSCF == 1) call mix_guess(nBas,nO,c)
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! Compute density matrix
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do ispin=1,nspin
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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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! Build Coulomb repulsion
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! Build Coulomb repulsion
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do ispin=1,nspin
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do ispin=1,nspin
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@ -189,6 +160,35 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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end if
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end if
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! Transform Fock matrix in orthogonal basis
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do ispin=1,nspin
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Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
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end do
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:,:) = Fp(:,:,:)
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do ispin=1,nspin
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call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
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end do
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! Back-transform eigenvectors in non-orthogonal basis
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do ispin=1,nspin
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c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
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end do
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! Mix guess for UHF solution in singlet states
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if(mix .and. nSCF == 1) call mix_guess(nBas,nO,c)
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! Compute density matrix
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do ispin=1,nspin
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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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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute UHF energy
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! Compute UHF energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -12,10 +12,6 @@ subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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! Local variables
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integer :: nSCF
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! Output variables
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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double precision,intent(out) :: c(nBas,nBas)
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@ -1,4 +1,4 @@
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subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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subroutine print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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! Print one- and two-electron energies and other stuff for RoHF calculation
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! Print one- and two-electron energies and other stuff for RoHF calculation
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@ -7,7 +7,6 @@ subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: Ov(nBas,nBas)
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ENuc
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@ -23,7 +22,6 @@ subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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double precision :: HOMO(nspin)
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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double precision :: Gap(nspin)
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double precision :: S_exact,S2_exact
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double precision :: S,S2
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double precision :: S,S2
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! HOMO and LUMO
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! HOMO and LUMO
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@ -42,8 +42,8 @@ program QuAcK
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double precision,allocatable :: dipole_int_MO(:,:,:)
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double precision,allocatable :: dipole_int_MO(:,:,:)
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double precision,allocatable :: dipole_int_aa(:,:,:)
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double precision,allocatable :: dipole_int_aa(:,:,:)
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double precision,allocatable :: dipole_int_bb(:,:,:)
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double precision,allocatable :: dipole_int_bb(:,:,:)
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double precision,allocatable :: F_AO(:,:)
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double precision,allocatable :: F_AO(:,:,:)
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double precision,allocatable :: F_MO(:,:)
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double precision,allocatable :: F_MO(:,:,:)
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double precision,allocatable :: ERI_AO(:,:,:,:)
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double precision,allocatable :: ERI_AO(:,:,:,:)
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double precision,allocatable :: ERI_MO(:,:,:,:)
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double precision,allocatable :: ERI_MO(:,:,:,:)
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integer :: ixyz
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integer :: ixyz
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@ -185,7 +185,7 @@ program QuAcK
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allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
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allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), &
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V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), &
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V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), &
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dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas))
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dipole_int_MO(nBas,nBas,ncart),F_AO(nBas,nBas,nspin))
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! Read integrals
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! Read integrals
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@ -215,8 +215,8 @@ program QuAcK
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call wall_time(start_HF)
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call wall_time(start_HF)
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call HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, &
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call HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, &
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guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
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guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO,ERI_AO, &
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ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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call wall_time(end_HF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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t_HF = end_HF - start_HF
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@ -291,7 +291,7 @@ program QuAcK
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! Memory allocation
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! Memory allocation
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allocate(ERI_MO(nBas,nBas,nBas,nBas),F_MO(nBas,nBas))
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allocate(ERI_MO(nBas,nBas,nBas,nBas),F_MO(nBas,nBas,nspin))
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! Read and transform dipole-related integrals
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! Read and transform dipole-related integrals
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@ -304,7 +304,7 @@ program QuAcK
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call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO)
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call AOtoMO_integral_transform(1,1,1,1,nBas,cHF,ERI_AO,ERI_MO)
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F_MO(:,:) = F_AO(:,:)
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F_MO(:,:,1) = F_AO(:,:,1)
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call AOtoMO_transform(nBas,cHF,F_MO)
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call AOtoMO_transform(nBas,cHF,F_MO)
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end if
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end if
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@ -57,7 +57,7 @@ else:
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compile_gfortran_mac = """
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compile_gfortran_mac = """
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FC = gfortran
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FC = gfortran
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AR = libtool -static -o
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AR = libtool -static -o
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FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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CC = gcc
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CC = gcc
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CXX = g++
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CXX = g++
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LAPACK=-lblas -llapack
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LAPACK=-lblas -llapack
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@ -68,7 +68,7 @@ FIX_ORDER_OF_LIBS=
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compile_gfortran_linux = """
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compile_gfortran_linux = """
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FC = gfortran
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FC = gfortran
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AR = ar crs
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AR = ar crs
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FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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FFLAGS = -I$IDIR -J$IDIR -fbacktrace -Wall -g -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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CC = gcc
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CC = gcc
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CXX = g++
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CXX = g++
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LAPACK=-lblas -llapack
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LAPACK=-lblas -llapack
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