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started working on complex mo 2e ints
This commit is contained in:
Kevin Gasperich
parent
b39a7895f4
commit
7287312b73
@ -4,6 +4,7 @@ use map_module
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!! ======
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BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
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&BEGIN_PROVIDER [ type(map_type), mo_integrals_map_2 ]
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implicit none
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BEGIN_DOC
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! MO integrals
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@ -11,9 +12,17 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
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integer(key_kind) :: key_max
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integer(map_size_kind) :: sze
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call two_e_integrals_index(mo_num,mo_num,mo_num,mo_num,key_max)
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sze = key_max
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call map_init(mo_integrals_map,sze)
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print*, 'MO map initialized: ', sze
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if (is_periodic) then
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sze = key_max*2
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call map_init(mo_integrals_map,sze)
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call map_init(mo_integrals_map_2,sze)
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print*, 'MO maps initialized (complex): ', 2*sze
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else
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sze = key_max
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call map_init(mo_integrals_map,sze)
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call map_init(mo_integrals_map_2,1_map_size_kind)
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print*, 'MO map initialized: ', sze
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endif
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END_PROVIDER
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subroutine insert_into_mo_integrals_map(n_integrals, &
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@ -32,6 +41,22 @@ subroutine insert_into_mo_integrals_map(n_integrals, &
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call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr)
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end
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subroutine insert_into_mo_integrals_map_2(n_integrals, &
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buffer_i, buffer_values, thr)
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use map_module
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implicit none
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BEGIN_DOC
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! Create new entry into MO map, or accumulate in an existing entry
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END_DOC
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integer, intent(in) :: n_integrals
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integer(key_kind), intent(inout) :: buffer_i(n_integrals)
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real(integral_kind), intent(inout) :: buffer_values(n_integrals)
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real(integral_kind), intent(in) :: thr
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call map_update(mo_integrals_map_2, buffer_i, buffer_values, n_integrals, thr)
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end
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BEGIN_PROVIDER [ integer*4, mo_integrals_cache_min ]
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&BEGIN_PROVIDER [ integer*4, mo_integrals_cache_max ]
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&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_min_8 ]
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@ -85,6 +110,44 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_integrals_cache_periodic, (0_8:128_8*128_8*128_8*128_8) ]
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implicit none
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BEGIN_DOC
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! Cache of MO integrals for fast access
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END_DOC
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PROVIDE mo_two_e_integrals_in_map
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integer*8 :: i,j,k,l
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integer*4 :: i4,j4,k4,l4
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integer*8 :: ii
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integer(key_kind) :: idx
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complex(integral_kind) :: integral
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complex*16 :: get_mo_two_e_integrals_periodic_simple
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FREE ao_integrals_cache
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!$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral)
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do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8
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l4 = int(l,4)
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do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8
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k4 = int(k,4)
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do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8
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j4 = int(j,4)
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do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8
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i4 = int(i,4)
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!DIR$ FORCEINLINE
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integral = get_mo_two_e_integrals_periodic_simple(i,j,k,l,&
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mo_integrals_map,mo_integrals_map_2)
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ii = l-mo_integrals_cache_min_8
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ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8)
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ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8)
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ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8)
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mo_integrals_cache_periodic(ii) = integral
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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double precision function get_two_e_integral(i,j,k,l,map)
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use map_module
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@ -118,6 +181,39 @@ double precision function get_two_e_integral(i,j,k,l,map)
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endif
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end
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complex*16 function get_two_e_integral_periodic(i,j,k,l,map,map2)
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use map_module
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implicit none
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! BEGIN_DOC
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! ! Returns one integral <ij|kl> in the MO basis
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! ! TODO: finish this
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! END_DOC
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! integer, intent(in) :: i,j,k,l
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! integer(key_kind) :: idx
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! integer :: ii
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! integer*8 :: ii_8
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! type(map_type), intent(inout) :: map
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! real(integral_kind) :: tmp
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! PROVIDE mo_two_e_integrals_in_map mo_integrals_cache_periodic
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! ii = l-mo_integrals_cache_min
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! ii = ior(ii, k-mo_integrals_cache_min)
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! ii = ior(ii, j-mo_integrals_cache_min)
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! ii = ior(ii, i-mo_integrals_cache_min)
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! if (iand(ii, -128) /= 0) then
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! !DIR$ FORCEINLINE
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! call two_e_integrals_index(i,j,k,l,idx)
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! !DIR$ FORCEINLINE
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! call map_get(map,idx,tmp)
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! get_two_e_integral_periodic = dble(tmp)
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! else
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! ii_8 = int(l,8)-mo_integrals_cache_min_8
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! ii_8 = ior( shiftl(ii_8,7), int(k,8)-mo_integrals_cache_min_8)
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! ii_8 = ior( shiftl(ii_8,7), int(j,8)-mo_integrals_cache_min_8)
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! ii_8 = ior( shiftl(ii_8,7), int(i,8)-mo_integrals_cache_min_8)
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! get_two_e_integral = mo_integrals_cache(ii_8)
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! endif
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end
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double precision function mo_two_e_integral(i,j,k,l)
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implicit none
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