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Better Hartree-Fock

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This commit is contained in:
Anthony Scemama 2014-06-19 22:34:56 +02:00
parent 89a7e3a644
commit 12c47364ca
3 changed files with 114 additions and 103 deletions
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21
src/Hartree_Fock/README.rst
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@ -83,6 +83,27 @@ Documentation
`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) ]/;">`_ `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) ]/;">`_
Beta density matrix in the AO basis Beta density matrix in the AO basis
`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)/;">`_
Undocumented
`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/;">`_
Undocumented
`it_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/BEGIN_PROVIDER [ integer, it_scf ]/;">`_
Number of the current SCF iteration
`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) ]/;">`_
Density matrices at every SCF iteration
`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) ]/;">`_
Density matrices at every SCF iteration
`scf_interpolation_step <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine SCF_interpolation_step/;">`_
Undocumented
`scf_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L/subroutine scf_iterations/;">`_
Undocumented
`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) ]/;">`_ `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) ]/;">`_
Diagonal Fock matrix in the MO basis Diagonal Fock matrix in the MO basis

170
src/Hartree_Fock/SCF.irp.f
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@ -1,95 +1,107 @@
BEGIN_PROVIDER [ integer, it_scf ] BEGIN_PROVIDER [ integer, it_scf ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Number of the current SCF iteration ! Number of the current SCF iteration
END_DOC END_DOC
it_scf = 0 it_scf = 0
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,0:n_it_scf_max) ] BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,n_it_scf_max) ]
implicit none &BEGIN_PROVIDER [ double precision, SCF_energies, (n_it_scf_max) ]
BEGIN_DOC implicit none
! Density matrices at every SCF iteration BEGIN_DOC
END_DOC ! Density matrices at every SCF iteration
SCF_density_matrices = 0.d0 END_DOC
SCF_density_matrices = 0.d0
SCF_energies = 0.d0
END_PROVIDER END_PROVIDER
subroutine insert_new_SCF_density_matrix subroutine insert_new_SCF_density_matrix
implicit none implicit none
integer :: i,j integer :: i,j
do j=1,ao_num do j=1,ao_num
do i=1,ao_num do i=1,ao_num
SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j) SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j)
SCF_density_matrices(i,j,1,0) += HF_density_matrix_ao_alpha(i,j) SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j)
SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j) enddo
SCF_density_matrices(i,j,2,0) += HF_density_matrix_ao_beta(i,j)
enddo enddo
enddo SCF_energies(it_scf) = HF_energy
end end
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO) subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
implicit none implicit none
integer, intent(in) :: LDFMO ! size(FMO,1) integer, intent(in) :: LDFMO ! size(FMO,1)
integer, intent(in) :: LDFAO ! size(FAO,1) integer, intent(in) :: LDFAO ! size(FAO,1)
double precision, intent(in) :: FMO(LDFMO,*) double precision, intent(in) :: FMO(LDFMO,*)
double precision, intent(out) :: FAO(LDFAO,*) double precision, intent(out) :: FAO(LDFAO,*)
double precision, allocatable :: T(:,:), M(:,:) double precision, allocatable :: T(:,:), M(:,:)
! F_ao = S C F_mo C^t S ! F_ao = S C F_mo C^t S
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num)) allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
ao_overlap, size(ao_overlap,1), & ao_overlap, size(ao_overlap,1), &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, & 0.d0, &
M, size(M,1)) M, size(M,1))
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
M, size(M,1), & M, size(M,1), &
FMO, size(FMO,1), & FMO, size(FMO,1), &
0.d0, & 0.d0, &
T, size(T,1)) T, size(T,1))
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, & call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
T, size(T,1), & T, size(T,1), &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, & 0.d0, &
M, size(M,1)) M, size(M,1))
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
M, size(M,1), & M, size(M,1), &
ao_overlap, size(ao_overlap,1), & ao_overlap, size(ao_overlap,1), &
0.d0, & 0.d0, &
FAO, size(FAO,1)) FAO, size(FAO,1))
deallocate(T,M) deallocate(T,M)
end end
subroutine DIIS_step subroutine SCF_interpolation_step
implicit none implicit none
integer :: i,j integer :: i,j
double precision :: c double precision :: c
c = 1.d0/dble(it_scf)
do j=1,ao_num if (it_scf == 1) then
do i=1,ao_num return
HF_density_matrix_ao_alpha(i,j) = SCF_density_matrices(i,j,1,0) * c endif
HF_density_matrix_ao_beta (i,j) = SCF_density_matrices(i,j,2,0) * c call random_number(c)
do j=1,ao_num
do i=1,ao_num
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)
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)
enddo
enddo enddo
enddo TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1),&
! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1), & ! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) )
! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) ) ! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1),&
! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1), & ! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) )
! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) ) ! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
end end
subroutine scf_iteration subroutine scf_iterations
implicit none implicit none
integer :: i,j integer :: i,j
do i=1,n_it_scf_max do i=1,n_it_scf_max
it_scf += 1 it_scf += 1
SOFT_TOUCH it_scf SOFT_TOUCH it_scf
mo_coef = eigenvectors_Fock_matrix_mo mo_coef = eigenvectors_Fock_matrix_mo
TOUCH mo_coef TOUCH mo_coef
call insert_new_SCF_density_matrix call insert_new_SCF_density_matrix
call DIIS_step print *, HF_energy
print *, HF_energy if (SCF_energies(it_scf)>SCF_energies(it_scf-1)) then
enddo call SCF_interpolation_step
endif
if (it_scf>1 ) then
if (dabs(SCF_energies(it_scf)-SCF_energies(it_scf-1)) < thresh_SCF) then
exit
endif
endif
enddo
end end

26
src/Hartree_Fock/mo_SCF_iterations.irp.f
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@ -6,32 +6,10 @@ program xcf_iteration
integer :: i_it integer :: i_it
E0 = HF_energy E0 = HF_energy
i_it = 0
n_it_scf_max = 10
SCF_energy_before = huge(1.d0)
SCF_energy_after = E0
print *, E0
mo_label = "Canonical"
thresh_SCF = 1.d-10 thresh_SCF = 1.d-10
do while (i_it < 40 .and. dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF) call scf_iterations
SCF_energy_before = SCF_energy_after
mo_coef = eigenvectors_Fock_matrix_mo
TOUCH mo_coef mo_label
call clear_mo_map
SCF_energy_after = HF_energy
print*,SCF_energy_after, dabs(SCF_energy_before - SCF_energy_after)
i_it +=1
if(i_it > n_it_scf_max)exit
enddo
if (i_it >= n_it_scf_max) then
stop 'Failed'
endif
if (SCF_energy_after - E0 > thresh_SCF) then
stop 'Failed'
endif
mo_label = "Canonical" mo_label = "Canonical"
TOUCH mo_label mo_coef TOUCH mo_label mo_coef
! call save_mos call save_mos
end end