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Better Hartree-Fock
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@ -83,6 +83,27 @@ Documentation
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`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]/;">`_
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Beta density matrix in the AO basis
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)/;">`_
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Undocumented
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`insert_new_scf_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine insert_new_SCF_density_matrix/;">`_
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Undocumented
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`it_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/BEGIN_PROVIDER [ integer, it_scf ]/;">`_
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Number of the current SCF iteration
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`scf_density_matrices <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,n_it_scf_max) ]/;">`_
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Density matrices at every SCF iteration
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`scf_energies <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/&BEGIN_PROVIDER [ double precision, SCF_energies, (n_it_scf_max) ]/;">`_
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Density matrices at every SCF iteration
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`scf_interpolation_step <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine SCF_interpolation_step/;">`_
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Undocumented
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`scf_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine scf_iterations/;">`_
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Undocumented
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]/;">`_
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Diagonal Fock matrix in the MO basis
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@ -1,95 +1,107 @@
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BEGIN_PROVIDER [ integer, it_scf ]
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implicit none
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BEGIN_DOC
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! Number of the current SCF iteration
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END_DOC
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it_scf = 0
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implicit none
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BEGIN_DOC
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! Number of the current SCF iteration
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END_DOC
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it_scf = 0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,0:n_it_scf_max) ]
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implicit none
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BEGIN_DOC
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! Density matrices at every SCF iteration
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END_DOC
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SCF_density_matrices = 0.d0
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BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,n_it_scf_max) ]
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&BEGIN_PROVIDER [ double precision, SCF_energies, (n_it_scf_max) ]
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implicit none
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BEGIN_DOC
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! Density matrices at every SCF iteration
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END_DOC
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SCF_density_matrices = 0.d0
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SCF_energies = 0.d0
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END_PROVIDER
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subroutine insert_new_SCF_density_matrix
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implicit none
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_num
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SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j)
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SCF_density_matrices(i,j,1,0) += HF_density_matrix_ao_alpha(i,j)
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SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j)
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SCF_density_matrices(i,j,2,0) += HF_density_matrix_ao_beta(i,j)
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implicit none
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_num
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SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j)
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SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j)
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enddo
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enddo
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enddo
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SCF_energies(it_scf) = HF_energy
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end
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subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
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implicit none
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integer, intent(in) :: LDFMO ! size(FMO,1)
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integer, intent(in) :: LDFAO ! size(FAO,1)
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double precision, intent(in) :: FMO(LDFMO,*)
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double precision, intent(out) :: FAO(LDFAO,*)
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double precision, allocatable :: T(:,:), M(:,:)
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! F_ao = S C F_mo C^t S
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allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
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call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
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ao_overlap, size(ao_overlap,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, &
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M, size(M,1))
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call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
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M, size(M,1), &
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FMO, size(FMO,1), &
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0.d0, &
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T, size(T,1))
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call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
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T, size(T,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, &
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M, size(M,1))
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call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
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M, size(M,1), &
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ao_overlap, size(ao_overlap,1), &
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0.d0, &
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FAO, size(FAO,1))
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deallocate(T,M)
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implicit none
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integer, intent(in) :: LDFMO ! size(FMO,1)
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integer, intent(in) :: LDFAO ! size(FAO,1)
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double precision, intent(in) :: FMO(LDFMO,*)
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double precision, intent(out) :: FAO(LDFAO,*)
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double precision, allocatable :: T(:,:), M(:,:)
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! F_ao = S C F_mo C^t S
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allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
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call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
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ao_overlap, size(ao_overlap,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, &
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M, size(M,1))
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call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
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M, size(M,1), &
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FMO, size(FMO,1), &
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0.d0, &
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T, size(T,1))
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call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
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T, size(T,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, &
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M, size(M,1))
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call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
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M, size(M,1), &
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ao_overlap, size(ao_overlap,1), &
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0.d0, &
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FAO, size(FAO,1))
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deallocate(T,M)
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end
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subroutine DIIS_step
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implicit none
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integer :: i,j
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double precision :: c
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c = 1.d0/dble(it_scf)
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do j=1,ao_num
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do i=1,ao_num
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HF_density_matrix_ao_alpha(i,j) = SCF_density_matrices(i,j,1,0) * c
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HF_density_matrix_ao_beta (i,j) = SCF_density_matrices(i,j,2,0) * c
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subroutine SCF_interpolation_step
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implicit none
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integer :: i,j
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double precision :: c
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if (it_scf == 1) then
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return
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endif
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call random_number(c)
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do j=1,ao_num
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do i=1,ao_num
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HF_density_matrix_ao_alpha(i,j) = c*SCF_density_matrices(i,j,1,it_scf)+SCF_density_matrices(i,j,1,it_scf-1) * (1.d0 - c)
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HF_density_matrix_ao_beta (i,j) = c*SCF_density_matrices(i,j,2,it_scf)+SCF_density_matrices(i,j,2,it_scf-1) * (1.d0 - c)
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enddo
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enddo
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enddo
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TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
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! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1), &
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! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) )
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! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1), &
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! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) )
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! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
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TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
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! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1),&
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! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) )
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! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1),&
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! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) )
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! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
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end
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subroutine scf_iteration
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implicit none
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integer :: i,j
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do i=1,n_it_scf_max
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it_scf += 1
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SOFT_TOUCH it_scf
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mo_coef = eigenvectors_Fock_matrix_mo
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TOUCH mo_coef
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call insert_new_SCF_density_matrix
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call DIIS_step
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print *, HF_energy
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enddo
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subroutine scf_iterations
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implicit none
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integer :: i,j
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do i=1,n_it_scf_max
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it_scf += 1
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SOFT_TOUCH it_scf
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mo_coef = eigenvectors_Fock_matrix_mo
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TOUCH mo_coef
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call insert_new_SCF_density_matrix
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print *, HF_energy
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if (SCF_energies(it_scf)>SCF_energies(it_scf-1)) then
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call SCF_interpolation_step
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endif
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if (it_scf>1 ) then
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if (dabs(SCF_energies(it_scf)-SCF_energies(it_scf-1)) < thresh_SCF) then
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exit
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endif
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endif
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enddo
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end
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@ -6,32 +6,10 @@ program xcf_iteration
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integer :: i_it
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E0 = HF_energy
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i_it = 0
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n_it_scf_max = 10
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SCF_energy_before = huge(1.d0)
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SCF_energy_after = E0
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print *, E0
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mo_label = "Canonical"
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thresh_SCF = 1.d-10
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do while (i_it < 40 .and. dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF)
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SCF_energy_before = SCF_energy_after
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mo_coef = eigenvectors_Fock_matrix_mo
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TOUCH mo_coef mo_label
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call clear_mo_map
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SCF_energy_after = HF_energy
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print*,SCF_energy_after, dabs(SCF_energy_before - SCF_energy_after)
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i_it +=1
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if(i_it > n_it_scf_max)exit
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enddo
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if (i_it >= n_it_scf_max) then
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stop 'Failed'
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endif
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if (SCF_energy_after - E0 > thresh_SCF) then
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stop 'Failed'
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endif
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call scf_iterations
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mo_label = "Canonical"
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TOUCH mo_label mo_coef
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! call save_mos
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call save_mos
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end
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