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Accelerated Hartree-Fock

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This commit is contained in:
Anthony Scemama 2014-04-25 22:43:34 +02:00
parent 7db8b1eab0
commit 13d4bf8b0e
1 changed files with 6 additions and 8 deletions
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12
src/Hartree_Fock/Fock_matrix_mo.irp.f
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@ -118,10 +118,12 @@ END_PROVIDER
!$OMP HF_density_matrix_ao_beta) !$OMP HF_density_matrix_ao_beta)
allocate(ao_ints_idx(ao_num_align),ao_ints_val(ao_num_align)) allocate(ao_ints_idx(ao_num_align),ao_ints_val(ao_num_align))
!$OMP DO !$OMP DO
do j=1,ao_num
do i=1,ao_num do i=1,ao_num
do j=1,ao_num
Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j)
Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j)
enddo
do j=1,ao_num
do l=1,ao_num do l=1,ao_num
call get_ao_bielec_integrals_non_zero(i,l,j,ao_num,ao_ints_val,ao_ints_idx,kmax) call get_ao_bielec_integrals_non_zero(i,l,j,ao_num,ao_ints_val,ao_ints_idx,kmax)
do k1=1,kmax do k1=1,kmax
@ -129,13 +131,9 @@ END_PROVIDER
integral = ao_ints_val(k1)+ao_ints_val(k1) integral = ao_ints_val(k1)+ao_ints_val(k1)
Fock_matrix_alpha_ao(i,j) += HF_density_matrix_ao_alpha(k,l) * integral Fock_matrix_alpha_ao(i,j) += HF_density_matrix_ao_alpha(k,l) * integral
Fock_matrix_beta_ao (i,j) += HF_density_matrix_ao_beta (k,l) * integral Fock_matrix_beta_ao (i,j) += HF_density_matrix_ao_beta (k,l) * integral
enddo
call get_ao_bielec_integrals_non_zero(i,j,l,ao_num,ao_ints_val,ao_ints_idx,kmax)
do k1=1,kmax
k = ao_ints_idx(k1)
integral = -ao_ints_val(k1) integral = -ao_ints_val(k1)
Fock_matrix_alpha_ao(i,j) += HF_density_matrix_ao_alpha(k,l) * integral Fock_matrix_alpha_ao(i,l) += HF_density_matrix_ao_alpha(k,j) * integral
Fock_matrix_beta_ao (i,j) += HF_density_matrix_ao_beta (k,l) * integral Fock_matrix_beta_ao (i,l) += HF_density_matrix_ao_beta (k,j) * integral
enddo enddo
enddo enddo
enddo enddo