2014-04-24 12:31:15 +02:00
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
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2014-04-23 22:10:36 +02:00
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&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis.
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! For open shells, the ROHF Fock Matrix is
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!
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! | F-K | F + K/2 | F |
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! |---------------------------------|
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! | F + K/2 | F | F - K/2 |
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! |---------------------------------|
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! | F | F - K/2 | F + K |
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!
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! F = 1/2 (Fa + Fb)
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!
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! K = Fb - Fa
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!
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END_DOC
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integer :: i,j,n
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if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_mo = Fock_matrix_alpha_mo
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else
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do j=1,elec_beta_num
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! F-K
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F+K/2
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F
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do i=elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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enddo
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do j=elec_beta_num+1,elec_alpha_num
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! F+K/2
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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! F-K/2
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do i=elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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enddo
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do j=elec_alpha_num+1, mo_tot_num
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! F
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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! F-K/2
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F+K
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do i=elec_alpha_num+1,mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
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+ (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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enddo
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endif
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do i = 1, mo_tot_num
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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enddo
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END_PROVIDER
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2014-04-25 22:18:26 +02:00
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BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]
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implicit none
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BEGIN_DOC
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! Alpha Fock matrix in AO basis set
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END_DOC
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2014-07-09 14:52:42 +02:00
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integer :: i,j
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
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Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ]
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&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ]
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implicit none
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BEGIN_DOC
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! Alpha Fock matrix in AO basis set
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END_DOC
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2014-04-25 22:18:26 +02:00
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integer :: i,j,k,l,k1,kmax
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double precision, allocatable :: ao_ints_val(:)
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integer, allocatable :: ao_ints_idx(:)
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double precision :: integral
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double precision :: ao_bielec_integral
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2014-04-25 23:55:54 +02:00
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_ints_idx, ao_ints_val
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if (do_direct_integrals) then
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2014-04-26 01:18:26 +02:00
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PROVIDE all_utils ao_overlap_abs ao_integrals_threshold
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2014-05-24 02:39:18 +02:00
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PROVIDE HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
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2014-07-12 12:20:53 +02:00
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PROVIDE ao_bi_elec_integral_alpha
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2014-04-25 23:55:54 +02:00
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral) &
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2014-07-09 14:52:42 +02:00
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!$OMP SHARED(ao_num,ao_bi_elec_integral_alpha,ao_mono_elec_integral,&
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!$OMP ao_num_align,ao_bi_elec_integral_beta,HF_density_matrix_ao_alpha, &
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2014-04-25 23:55:54 +02:00
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!$OMP HF_density_matrix_ao_beta)
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!$OMP DO SCHEDULE(GUIDED)
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2014-04-25 22:18:26 +02:00
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do j=1,ao_num
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2014-04-25 23:55:54 +02:00
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do i=1,j
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2014-07-09 14:52:42 +02:00
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ao_bi_elec_integral_alpha(i,j) = 0.d0
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ao_bi_elec_integral_beta (i,j) = 0.d0
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2014-04-25 22:18:26 +02:00
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do l=1,ao_num
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do k=1,ao_num
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if ((abs(HF_density_matrix_ao_alpha(k,l)) > 1.d-9).or. &
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(abs(HF_density_matrix_ao_beta (k,l)) > 1.d-9)) then
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2014-04-25 23:55:54 +02:00
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integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta (k,l)) * ao_bielec_integral(k,l,i,j)
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2014-07-09 14:52:42 +02:00
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ao_bi_elec_integral_alpha(i,j) += integral
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ao_bi_elec_integral_beta (i,j) += integral
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2014-04-25 23:55:54 +02:00
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integral = ao_bielec_integral(k,j,i,l)
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2014-07-09 14:52:42 +02:00
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ao_bi_elec_integral_alpha(i,j) -= HF_density_matrix_ao_alpha(k,l)*integral
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ao_bi_elec_integral_beta (i,j) -= HF_density_matrix_ao_beta (k,l)*integral
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2014-04-25 22:18:26 +02:00
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endif
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enddo
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2014-04-23 22:10:36 +02:00
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enddo
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2014-07-09 14:52:42 +02:00
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ao_bi_elec_integral_alpha(j,i) = ao_bi_elec_integral_alpha(i,j)
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ao_bi_elec_integral_beta (j,i) = ao_bi_elec_integral_beta (i,j)
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2014-04-25 22:18:26 +02:00
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enddo
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enddo
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2014-04-25 23:55:54 +02:00
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!$OMP END DO NOWAIT
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!$OMP END PARALLEL
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2014-04-25 22:18:26 +02:00
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else
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2014-07-12 12:20:53 +02:00
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PROVIDE ao_bielec_integrals_in_map
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2014-04-25 22:18:26 +02:00
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral,ao_ints_val,ao_ints_idx,kmax) &
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2014-07-09 14:52:42 +02:00
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!$OMP SHARED(ao_num,ao_bi_elec_integral_alpha,ao_mono_elec_integral,&
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!$OMP ao_num_align,ao_bi_elec_integral_beta,HF_density_matrix_ao_alpha, &
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2014-04-25 22:18:26 +02:00
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!$OMP HF_density_matrix_ao_beta)
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allocate(ao_ints_idx(ao_num_align),ao_ints_val(ao_num_align))
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2014-04-25 23:55:54 +02:00
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!$OMP DO SCHEDULE(GUIDED)
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num
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2014-07-09 14:52:42 +02:00
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ao_bi_elec_integral_alpha(i,j) = 0.d0
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ao_bi_elec_integral_beta (i,j) = 0.d0
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2014-04-25 22:43:34 +02:00
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enddo
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2014-04-25 23:55:54 +02:00
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do l=1,ao_num
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do i=1,ao_num
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2014-04-25 22:18:26 +02:00
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call get_ao_bielec_integrals_non_zero(i,l,j,ao_num,ao_ints_val,ao_ints_idx,kmax)
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2014-04-25 23:55:54 +02:00
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!DIR$ VECTOR ALIGNED
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2014-04-25 22:18:26 +02:00
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do k1=1,kmax
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k = ao_ints_idx(k1)
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2014-04-25 23:55:54 +02:00
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integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * ao_ints_val(k1)
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2014-07-09 14:52:42 +02:00
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ao_bi_elec_integral_alpha(i,j) += integral
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ao_bi_elec_integral_beta (i,j) += integral
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2014-04-25 23:55:54 +02:00
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integral = ao_ints_val(k1)
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2014-07-09 14:52:42 +02:00
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ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
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ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
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2014-04-25 22:18:26 +02:00
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enddo
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2014-04-23 22:10:36 +02:00
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enddo
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enddo
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enddo
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2014-04-25 22:18:26 +02:00
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!$OMP END DO
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deallocate(ao_ints_val,ao_ints_idx)
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!$OMP END PARALLEL
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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double precision, allocatable :: T(:,:)
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allocate ( T(ao_num_align,mo_tot_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
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1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, T, ao_num_align)
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call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
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1.d0, mo_coef,size(mo_coef,1), &
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T, size(T,1), &
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0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
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deallocate(T)
|
2014-04-23 22:10:36 +02:00
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END_PROVIDER
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|
2014-04-25 22:18:26 +02:00
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BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
|
2014-04-23 22:10:36 +02:00
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implicit none
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BEGIN_DOC
|
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! Fock matrix on the MO basis
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END_DOC
|
2014-04-25 22:18:26 +02:00
|
|
|
double precision, allocatable :: T(:,:)
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allocate ( T(ao_num_align,mo_tot_num) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
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1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, T, ao_num_align)
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call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
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1.d0, mo_coef,size(mo_coef,1), &
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T, size(T,1), &
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0.d0, Fock_matrix_beta_mo, mo_tot_num_align)
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deallocate(T)
|
2014-04-23 22:10:36 +02:00
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END_PROVIDER
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|
2014-04-26 01:18:26 +02:00
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BEGIN_PROVIDER [ double precision, HF_energy ]
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implicit none
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BEGIN_DOC
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! Hartree-Fock energy
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END_DOC
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|
HF_energy = nuclear_repulsion + ref_bitmask_energy
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END_PROVIDER
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|
2014-06-19 17:58:45 +02:00
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BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
|
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|
implicit none
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|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Fock matrix in AO basis set
|
|
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END_DOC
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|
if (elec_alpha_num == elec_beta_num) then
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integer :: i,j
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do j=1,ao_num
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!DIR$ VECTOR ALIGNED
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do i=1,ao_num_align
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|
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
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enddo
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enddo
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else
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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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2014-07-16 15:31:02 +02:00
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allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
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2014-06-19 17:58:45 +02:00
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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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Fock_matrix_mo, size(Fock_matrix_mo,1), &
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|
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0.d0, &
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T, size(T,1))
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|
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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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|
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mo_coef, size(mo_coef,1), &
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|
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|
0.d0, &
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M, size(M,1))
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|
|
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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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|
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|
ao_overlap, size(ao_overlap,1), &
|
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|
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|
0.d0, &
|
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|
|
|
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
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|
|
|
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|
|
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|
deallocate(T)
|
|
|
|
|
endif
|
|
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|
END_PROVIDER
|
|
|
|
|
|
2014-06-25 14:58:58 +02:00
|
|
|
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
|
|
|
|
implicit none
|
|
|
|
|
integer, intent(in) :: LDFMO ! size(FMO,1)
|
|
|
|
|
integer, intent(in) :: LDFAO ! size(FAO,1)
|
|
|
|
|
double precision, intent(in) :: FMO(LDFMO,*)
|
|
|
|
|
double precision, intent(out) :: FAO(LDFAO,*)
|
|
|
|
|
|
|
|
|
|
double precision, allocatable :: T(:,:), M(:,:)
|
|
|
|
|
! F_ao = S C F_mo C^t S
|
2014-07-16 15:31:02 +02:00
|
|
|
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
|
2014-06-25 14:58:58 +02:00
|
|
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
|
|
|
|
ao_overlap, size(ao_overlap,1), &
|
|
|
|
|
mo_coef, size(mo_coef,1), &
|
|
|
|
|
0.d0, &
|
|
|
|
|
M, size(M,1))
|
|
|
|
|
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
|
|
|
|
M, size(M,1), &
|
|
|
|
|
FMO, size(FMO,1), &
|
|
|
|
|
0.d0, &
|
|
|
|
|
T, size(T,1))
|
|
|
|
|
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
|
|
|
|
T, size(T,1), &
|
|
|
|
|
mo_coef, size(mo_coef,1), &
|
|
|
|
|
0.d0, &
|
|
|
|
|
M, size(M,1))
|
|
|
|
|
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
|
|
|
|
M, size(M,1), &
|
|
|
|
|
ao_overlap, size(ao_overlap,1), &
|
|
|
|
|
0.d0, &
|
|
|
|
|
FAO, size(FAO,1))
|
|
|
|
|
deallocate(T,M)
|
|
|
|
|
end
|
|
|
|
|
|
