469 lines
17 KiB
Fortran
469 lines
17 KiB
Fortran
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
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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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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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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) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j)
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Fock_matrix_beta_ao (i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(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, Fock_matrix_alpha_no_xc_ao, (ao_num_align, ao_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num_align, ao_num) ]
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implicit none
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BEGIN_DOC
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! Mono electronic an Coulomb matrix in AO basis set
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END_DOC
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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_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
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Fock_matrix_beta_no_xc_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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use map_module
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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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integer :: i,j,k,l,k1,r,s
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integer :: i0,j0,k0,l0
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integer*8 :: p,q
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double precision :: integral, c0, c1, c2
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double precision :: ao_bielec_integral, local_threshold
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double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
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double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
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ao_bi_elec_integral_alpha = 0.d0
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ao_bi_elec_integral_beta = 0.d0
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if (do_direct_integrals) then
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
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!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
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!$OMP local_threshold)&
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!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
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!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
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!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
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allocate(keys(1), values(1))
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allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
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ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
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ao_bi_elec_integral_alpha_tmp = 0.d0
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ao_bi_elec_integral_beta_tmp = 0.d0
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q = ao_num*ao_num*ao_num*ao_num
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!$OMP DO SCHEDULE(dynamic)
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do p=1_8,q
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call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
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if ( (kk(1)>ao_num).or. &
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(ii(1)>ao_num).or. &
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(jj(1)>ao_num).or. &
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(ll(1)>ao_num) ) then
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cycle
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endif
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k = kk(1)
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i = ii(1)
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l = ll(1)
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j = jj(1)
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if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
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< ao_integrals_threshold) then
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cycle
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endif
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local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j)
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if (local_threshold < ao_integrals_threshold) then
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cycle
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endif
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i0 = i
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j0 = j
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k0 = k
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l0 = l
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values(1) = 0.d0
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local_threshold = ao_integrals_threshold/local_threshold
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do k2=1,8
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if (kk(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)
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c1 = HF_density_matrix_ao_alpha(k,i)
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c2 = HF_density_matrix_ao_beta(k,i)
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if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
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cycle
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endif
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if (values(1) == 0.d0) then
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values(1) = ao_bielec_integral(k0,l0,i0,j0)
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endif
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integral = c0 * values(1)
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ao_bi_elec_integral_alpha_tmp(i,j) += integral
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ao_bi_elec_integral_beta_tmp (i,j) += integral
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integral = values(1)
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ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral
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ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
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!$OMP END CRITICAL
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!$OMP CRITICAL
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ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
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!$OMP END CRITICAL
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deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
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!$OMP END PARALLEL
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else
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PROVIDE ao_bielec_integrals_in_map
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integer(omp_lock_kind) :: lck(ao_num)
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integer*8 :: i8
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integer :: ii(8), jj(8), kk(8), ll(8), k2
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integer(cache_map_size_kind) :: n_elements_max, n_elements
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integer(key_kind), allocatable :: keys(:)
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double precision, allocatable :: values(:)
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! !$OMP PARALLEL DEFAULT(NONE) &
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! !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
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! !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
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! !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
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! !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta,HF_exchange)
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call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
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allocate(keys(n_elements_max), values(n_elements_max))
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allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), &
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ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num))
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ao_bi_elec_integral_alpha_tmp = 0.d0
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ao_bi_elec_integral_beta_tmp = 0.d0
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! !OMP DO SCHEDULE(dynamic)
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! !DIR$ NOVECTOR
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do i8=0_8,ao_integrals_map%map_size
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n_elements = n_elements_max
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call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
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do k1=1,n_elements
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call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
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do k2=1,8
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if (kk(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
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ao_bi_elec_integral_alpha_tmp(i,j) += integral
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ao_bi_elec_integral_beta_tmp (i,j) += integral
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integral = values(k1)
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ao_bi_elec_integral_alpha_tmp(l,j) -= HF_exchange * (HF_density_matrix_ao_alpha(k,i) * integral)
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ao_bi_elec_integral_beta_tmp (l,j) -= HF_exchange * (HF_density_matrix_ao_beta (k,i) * integral)
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enddo
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enddo
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enddo
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! !$OMP END DO NOWAIT
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! !$OMP CRITICAL
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ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp
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! !$OMP END CRITICAL
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! !$OMP CRITICAL
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ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp
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! !$OMP END CRITICAL
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deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)
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! !$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 : $IRP_ALIGN :: T
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call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
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1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, T, ao_num_align)
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call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
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1.d0, mo_coef,size(mo_coef,1), &
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T, size(T,1), &
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0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
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deallocate(T)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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double precision, allocatable :: T(:,:)
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allocate ( T(ao_num_align,mo_tot_num) )
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!DIR$ 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_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)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, HF_energy ]
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&BEGIN_PROVIDER [ double precision, two_electron_energy]
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&BEGIN_PROVIDER [ double precision, one_electron_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
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integer :: i,j
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double precision :: accu_mono,accu_fock
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one_electron_energy = 0.d0
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two_electron_energy = 0.d0
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do j=1,ao_num
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do i=1,ao_num
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two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * HF_density_matrix_ao_alpha(i,j) &
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+ao_bi_elec_integral_beta(i,j) * HF_density_matrix_ao_beta(i,j) )
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one_electron_energy += ao_mono_elec_integral(i,j) * (HF_density_matrix_ao_alpha(i,j) + HF_density_matrix_ao_beta (i,j) )
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enddo
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enddo
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print*, 'one_electron_energy = ',one_electron_energy
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print*, 'two_electron_energy = ',two_electron_energy
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print*, 'e_exchange_dft = ',(1.d0 - HF_exchange) * e_exchange_dft
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!print*, 'accu_cor = ',e_correlation_dft
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HF_energy += (1.d0 - HF_exchange) * e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy
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!print*, 'HF_energy '
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END_PROVIDER
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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
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! Fock matrix in AO basis set
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END_DOC
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if ( (elec_alpha_num == elec_beta_num).and. &
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(level_shift == 0.) ) &
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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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integer :: ierr
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! F_ao = S C F_mo C^t S
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allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
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if (ierr /=0 ) then
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print *, irp_here, ' : allocation failed'
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endif
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! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
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! -> M(ao_num,mo_tot_num)
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call dgemm('N','N', ao_num,mo_tot_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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! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num)
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! -> T(ao_num,mo_tot_num)
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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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0.d0, &
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T, size(T,1))
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! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
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! -> M(ao_num,ao_num)
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call dgemm('N','T', ao_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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|
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! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
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! -> Fock_matrix_ao(ao_num,ao_num)
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call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
|
M, size(M,1), &
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|
ao_overlap, size(ao_overlap,1), &
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|
0.d0, &
|
|
Fock_matrix_ao, size(Fock_matrix_ao,1))
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|
|
|
|
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deallocate(T)
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|
endif
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END_PROVIDER
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|
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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(:,:)
|
|
integer :: ierr
|
|
! F_ao = S C F_mo C^t S
|
|
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr)
|
|
if (ierr /=0 ) then
|
|
print *, irp_here, ' : allocation failed'
|
|
endif
|
|
|
|
! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num)
|
|
! -> M(ao_num,mo_tot_num)
|
|
call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, &
|
|
ao_overlap, size(ao_overlap,1), &
|
|
mo_coef, size(mo_coef,1), &
|
|
0.d0, &
|
|
M, size(M,1))
|
|
|
|
! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num)
|
|
! -> T(ao_num,mo_tot_num)
|
|
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))
|
|
|
|
! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num)
|
|
! -> M(ao_num,ao_num)
|
|
call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, &
|
|
T, size(T,1), &
|
|
mo_coef, size(mo_coef,1), &
|
|
0.d0, &
|
|
M, size(M,1))
|
|
|
|
! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num)
|
|
! -> Fock_matrix_ao(ao_num,ao_num)
|
|
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
|
|
|