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Direct integral driven HF

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This commit is contained in:
Anthony Scemama 2014-09-22 21:02:10 +02:00
parent 636d6b2e0d
commit 8842c1ff76
3 changed files with 61 additions and 32 deletions
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4
src/BiInts/ao_bi_integrals.irp.f
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@ -215,7 +215,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
PROVIDE gauleg_t2 ao_integrals_map all_utils
PROVIDE ao_bielec_integral_schwartz
! PROVIDE ao_bielec_integral_schwartz
integral = ao_bielec_integral(1,1,1,1)
real :: map_mb
@ -357,7 +357,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num) ]
implicit none
BEGIN_DOC
! Needed to compuet Schwartz inequalities
! Needed to compute Schwartz inequalities
END_DOC
integer :: i,k

1
src/BiInts/map_integrals.irp.f
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@ -9,6 +9,7 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
! AO integrals
END_DOC
integer*8 :: sze
PROVIDE gauleg_t2
call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,sze)
call map_init(ao_integrals_map,sze)
write(output_BiInts,*) 'AO map initialized'

84
src/Hartree_Fock/Fock_matrix.irp.f
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@ -107,44 +107,73 @@ END_PROVIDER
! Alpha Fock matrix in AO basis set
END_DOC
integer :: i,j,k,l,k1
integer :: i,j,k,l,k1,r,s
integer*8 :: p,q
double precision :: integral
double precision :: ao_bielec_integral
if (do_direct_integrals) then
PROVIDE all_utils ao_overlap_abs ao_integrals_threshold
PROVIDE all_utils ao_overlap_abs ao_integrals_threshold gauleg_t2
PROVIDE HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
PROVIDE ao_bi_elec_integral_alpha
ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral) &
!$OMP SHARED(ao_num,ao_bi_elec_integral_alpha,ao_mono_elec_integral,&
!$OMP ao_num_align,ao_bi_elec_integral_beta,HF_density_matrix_ao_alpha, &
!$OMP HF_density_matrix_ao_beta)
!$OMP DO SCHEDULE(GUIDED)
do j=1,ao_num
do i=1,j
ao_bi_elec_integral_alpha(i,j) = 0.d0
ao_bi_elec_integral_beta (i,j) = 0.d0
do l=1,ao_num
do k=1,ao_num
if ((abs(HF_density_matrix_ao_alpha(k,l)) > 1.d-9).or. &
(abs(HF_density_matrix_ao_beta (k,l)) > 1.d-9)) then
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta (k,l)) * ao_bielec_integral(k,l,i,j)
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s)&
!$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs) &
!$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
allocate(keys(1), values(1))
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(dynamic)
do p=1_8,q
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
(ll(1)>ao_num) ) then
cycle
endif
k = kk(1)
i = ii(1)
l = ll(1)
j = jj(1)
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
< ao_integrals_threshold) then
cycle
endif
if (ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) &
< ao_integrals_threshold) then
cycle
endif
values(1) = ao_bielec_integral(k,l,i,j)
! values(1) = ao_bielec_integral(k,i,l,j)
if (abs(values(1)) < ao_integrals_threshold) then
cycle
endif
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(1)
ao_bi_elec_integral_alpha(i,j) += integral
ao_bi_elec_integral_beta (i,j) += integral
integral = ao_bielec_integral(k,j,i,l)
ao_bi_elec_integral_alpha(i,j) -= HF_density_matrix_ao_alpha(k,l)*integral
ao_bi_elec_integral_beta (i,j) -= HF_density_matrix_ao_beta (k,l)*integral
endif
integral = values(1)
ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
enddo
enddo
ao_bi_elec_integral_alpha(j,i) = ao_bi_elec_integral_alpha(i,j)
ao_bi_elec_integral_beta (j,i) = ao_bi_elec_integral_beta (i,j)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END DO
deallocate(keys,values)
!$OMP END PARALLEL
else
PROVIDE ao_bielec_integrals_in_map
@ -166,7 +195,6 @@ END_PROVIDER
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max))
!$OMP BARRIER
!$OMP DO SCHEDULE(dynamic)
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max