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https://github.com/LCPQ/quantum_package
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Direct integral driven HF
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@ -215,7 +215,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
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PROVIDE gauleg_t2 ao_integrals_map all_utils
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PROVIDE ao_bielec_integral_schwartz
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! PROVIDE ao_bielec_integral_schwartz
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integral = ao_bielec_integral(1,1,1,1)
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real :: map_mb
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@ -357,7 +357,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Needed to compuet Schwartz inequalities
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! Needed to compute Schwartz inequalities
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END_DOC
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integer :: i,k
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@ -9,6 +9,7 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
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! AO integrals
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END_DOC
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integer*8 :: sze
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PROVIDE gauleg_t2
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call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,sze)
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call map_init(ao_integrals_map,sze)
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write(output_BiInts,*) 'AO map initialized'
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@ -107,44 +107,73 @@ END_PROVIDER
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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
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integer :: i,j,k,l,k1,r,s
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integer*8 :: p,q
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double precision :: integral
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double precision :: ao_bielec_integral
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if (do_direct_integrals) then
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PROVIDE all_utils ao_overlap_abs ao_integrals_threshold
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PROVIDE all_utils ao_overlap_abs ao_integrals_threshold gauleg_t2
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PROVIDE HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
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PROVIDE ao_bi_elec_integral_alpha
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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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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral) &
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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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!$OMP HF_density_matrix_ao_beta)
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!$OMP DO SCHEDULE(GUIDED)
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do j=1,ao_num
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do i=1,j
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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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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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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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!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s)&
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!$OMP SHARED(ao_num,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) &
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!$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
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allocate(keys(1), values(1))
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q = ao_num*ao_num*ao_num*ao_num
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!$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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if (ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) &
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< ao_integrals_threshold) then
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cycle
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endif
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values(1) = ao_bielec_integral(k,l,i,j)
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! values(1) = ao_bielec_integral(k,i,l,j)
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if (abs(values(1)) < ao_integrals_threshold) then
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cycle
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endif
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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(1)
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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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integral = ao_bielec_integral(k,j,i,l)
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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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endif
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integral = values(1)
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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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enddo
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enddo
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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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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP END DO
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deallocate(keys,values)
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!$OMP END PARALLEL
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else
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PROVIDE ao_bielec_integrals_in_map
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@ -166,7 +195,6 @@ END_PROVIDER
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call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
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allocate(keys(n_elements_max), values(n_elements_max))
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!$OMP BARRIER
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!$OMP DO SCHEDULE(dynamic)
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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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