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https://github.com/LCPQ/quantum_package
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54 lines
1.7 KiB
Fortran
54 lines
1.7 KiB
Fortran
program FourIdx
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use map_module
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implicit none
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BEGIN_DOC
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! Performs a four index transformation of the two-electron integrals
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END_DOC
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type(map_type) :: test_map
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integer(key_kind) :: key_max
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integer(map_size_kind) :: sze
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call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
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sze = key_max
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call map_init(test_map,sze)
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! call four_index_transform(ao_integrals_map,test_map, &
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! mo_coef, size(mo_coef,1), &
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! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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! 1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
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double precision :: t0,t1
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call wall_time(t0)
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call four_index_transform_sym(ao_integrals_map,test_map, &
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mo_coef, size(mo_coef,1), &
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1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
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call wall_time(t1)
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print *, 'Time: ', t1-t0, 's'
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integer :: i,j,k,l
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real(integral_kind) :: integral1, integral2
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provide mo_bielec_integrals_in_map
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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call bielec_integrals_index(i,j,k,l,key_max)
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call map_get(test_map,key_max,integral1)
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call map_get(mo_integrals_map,key_max,integral2)
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if (dabs(integral2) >=1.d-10 ) then
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if (dabs(integral1 / integral2 -1.d0) > .001d0) then
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print *, i,j,k,l
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print *, integral1, integral2
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print *, ''
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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end
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