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451 lines
13 KiB
Fortran
451 lines
13 KiB
Fortran
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use map_module
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!! MO Map
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!! ======
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BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
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implicit none
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BEGIN_DOC
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! MO integrals
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END_DOC
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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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END_PROVIDER
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subroutine insert_into_mo_integrals_map(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, 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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&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_max_8 ]
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implicit none
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BEGIN_DOC
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! Min and max values of the MOs for which the integrals are in the cache
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END_DOC
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mo_integrals_cache_min_8 = max(1_8,elec_alpha_num - 63_8)
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mo_integrals_cache_max_8 = min(int(mo_num,8),mo_integrals_cache_min_8+127_8)
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mo_integrals_cache_min = max(1,elec_alpha_num - 63)
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mo_integrals_cache_max = min(mo_num,mo_integrals_cache_min+127)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_integrals_cache, (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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real(integral_kind) :: integral
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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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call two_e_integrals_index(i4,j4,k4,l4,idx)
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!DIR$ FORCEINLINE
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call map_get(mo_integrals_map,idx,integral)
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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(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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!$OMP END PARALLEL DO
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END_PROVIDER
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double precision function get_two_e_integral(i,j,k,l,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns one integral <ij|kl> in the MO basis
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind) :: idx
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integer :: ii
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integer*8 :: ii_8
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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ii = l-mo_integrals_cache_min
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ii = ior(ii, k-mo_integrals_cache_min)
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ii = ior(ii, j-mo_integrals_cache_min)
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ii = ior(ii, i-mo_integrals_cache_min)
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if (iand(ii, -128) /= 0) then
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!DIR$ 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 = 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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BEGIN_DOC
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! Returns one integral <ij|kl> in the MO basis
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END_DOC
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integer, intent(in) :: i,j,k,l
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double precision :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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PROVIDE mo_two_e_integrals_in_map
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!DIR$ FORCEINLINE
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mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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return
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end
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subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ij|kl> in the MO basis, all
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! i for j,k,l fixed.
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END_DOC
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integer, intent(in) :: j,k,l, sze
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double precision, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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integer :: i
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double precision, external :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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integer :: ii, ii0
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integer*8 :: ii_8, ii0_8
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real(integral_kind) :: tmp
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integer(key_kind) :: i1, idx
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integer(key_kind) :: p,q,r,s,i2
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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ii0 = l-mo_integrals_cache_min
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ii0 = ior(ii0, k-mo_integrals_cache_min)
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ii0 = ior(ii0, j-mo_integrals_cache_min)
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ii0_8 = int(l,8)-mo_integrals_cache_min_8
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ii0_8 = ior( shiftl(ii0_8,7), int(k,8)-mo_integrals_cache_min_8)
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ii0_8 = ior( shiftl(ii0_8,7), int(j,8)-mo_integrals_cache_min_8)
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q = min(j,l)
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s = max(j,l)
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q = q+shiftr(s*s-s,1)
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do i=1,sze
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ii = ior(ii0, i-mo_integrals_cache_min)
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if (iand(ii, -128) == 0) then
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ii_8 = ior( shiftl(ii0_8,7), int(i,8)-mo_integrals_cache_min_8)
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out_val(i) = mo_integrals_cache(ii_8)
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else
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p = min(i,k)
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r = max(i,k)
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p = p+shiftr(r*r-r,1)
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i1 = min(p,q)
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i2 = max(p,q)
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idx = i1+shiftr(i2*i2-i2,1)
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!DIR$ FORCEINLINE
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call map_get(map,idx,tmp)
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out_val(i) = dble(tmp)
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endif
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enddo
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end
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subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ij|kl> in the MO basis, all
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! i(1)j(2) 1/r12 k(1)l(2)
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! i, j for k,l fixed.
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END_DOC
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_array(sze,sze)
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type(map_type), intent(inout) :: map
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integer :: i,j,kk,ll,m
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integer(key_kind),allocatable :: hash(:)
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integer ,allocatable :: pairs(:,:), iorder(:)
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real(integral_kind), allocatable :: tmp_val(:)
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PROVIDE mo_two_e_integrals_in_map
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allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
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tmp_val(sze*sze))
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kk=0
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out_array = 0.d0
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do j=1,sze
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do i=1,sze
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kk += 1
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,j,k,l,hash(kk))
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pairs(1,kk) = i
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pairs(2,kk) = j
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iorder(kk) = kk
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enddo
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enddo
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logical :: integral_is_in_map
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if (key_kind == 8) then
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call i8radix_sort(hash,iorder,kk,-1)
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else if (key_kind == 4) then
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call iradix_sort(hash,iorder,kk,-1)
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else if (key_kind == 2) then
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call i2radix_sort(hash,iorder,kk,-1)
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endif
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call map_get_many(mo_integrals_map, hash, tmp_val, kk)
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do ll=1,kk
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m = iorder(ll)
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i=pairs(1,m)
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j=pairs(2,m)
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out_array(i,j) = tmp_val(ll)
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enddo
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deallocate(pairs,hash,iorder,tmp_val)
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end
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subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ik|jl> in the MO basis, all
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! i(1)j(1) 1/r12 k(2)l(2)
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! i, j for k,l fixed.
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END_DOC
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_array(sze,sze)
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type(map_type), intent(inout) :: map
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integer :: i,j,kk,ll,m
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integer(key_kind),allocatable :: hash(:)
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integer ,allocatable :: pairs(:,:), iorder(:)
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real(integral_kind), allocatable :: tmp_val(:)
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PROVIDE mo_two_e_integrals_in_map
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allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
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tmp_val(sze*sze))
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kk=0
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out_array = 0.d0
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do j=1,sze
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do i=1,sze
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kk += 1
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,k,j,l,hash(kk))
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pairs(1,kk) = i
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pairs(2,kk) = j
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iorder(kk) = kk
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enddo
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enddo
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logical :: integral_is_in_map
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if (key_kind == 8) then
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call i8radix_sort(hash,iorder,kk,-1)
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else if (key_kind == 4) then
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call iradix_sort(hash,iorder,kk,-1)
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else if (key_kind == 2) then
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call i2radix_sort(hash,iorder,kk,-1)
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endif
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call map_get_many(mo_integrals_map, hash, tmp_val, kk)
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do ll=1,kk
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m = iorder(ll)
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i=pairs(1,m)
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j=pairs(2,m)
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out_array(i,j) = tmp_val(ll)
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enddo
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deallocate(pairs,hash,iorder,tmp_val)
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end
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subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ki|li>
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! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
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! for k,l fixed.
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END_DOC
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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integer :: i
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integer(key_kind) :: hash(sze)
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real(integral_kind) :: tmp_val(sze)
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PROVIDE mo_two_e_integrals_in_map
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integer :: kk
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do i=1,sze
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!DIR$ FORCEINLINE
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call two_e_integrals_index(k,i,l,i,hash(i))
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enddo
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if (integral_kind == 8) then
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call map_get_many(map, hash, out_val, sze)
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else
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call map_get_many(map, hash, tmp_val, sze)
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! Conversion to double precision
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do i=1,sze
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out_val(i) = dble(tmp_val(i))
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enddo
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endif
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end
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subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
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use map_module
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implicit none
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BEGIN_DOC
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! Returns multiple integrals <ki|il>
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! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
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! for k,l fixed.
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END_DOC
|
||
|
|
integer, intent(in) :: k,l, sze
|
||
|
|
double precision, intent(out) :: out_val(sze)
|
||
|
|
type(map_type), intent(inout) :: map
|
||
|
|
integer :: i
|
||
|
|
integer(key_kind) :: hash(sze)
|
||
|
|
real(integral_kind) :: tmp_val(sze)
|
||
|
|
PROVIDE mo_two_e_integrals_in_map
|
||
|
|
|
||
|
|
integer :: kk
|
||
|
|
do i=1,sze
|
||
|
|
!DIR$ FORCEINLINE
|
||
|
|
call two_e_integrals_index(k,i,i,l,hash(i))
|
||
|
|
enddo
|
||
|
|
|
||
|
|
if (integral_kind == 8) then
|
||
|
|
call map_get_many(map, hash, out_val, sze)
|
||
|
|
else
|
||
|
|
call map_get_many(map, hash, tmp_val, sze)
|
||
|
|
! Conversion to double precision
|
||
|
|
do i=1,sze
|
||
|
|
out_val(i) = dble(tmp_val(i))
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
integer*8 function get_mo_map_size()
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Return the number of elements in the MO map
|
||
|
|
END_DOC
|
||
|
|
get_mo_map_size = mo_integrals_map % n_elements
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine dump_mo_integrals(filename)
|
||
|
|
use map_module
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Save to disk the |MO| integrals
|
||
|
|
END_DOC
|
||
|
|
character*(*), intent(in) :: filename
|
||
|
|
integer(cache_key_kind), pointer :: key(:)
|
||
|
|
real(integral_kind), pointer :: val(:)
|
||
|
|
integer*8 :: i,j, n
|
||
|
|
if (.not.mpi_master) then
|
||
|
|
return
|
||
|
|
endif
|
||
|
|
call ezfio_set_work_empty(.False.)
|
||
|
|
open(unit=66,file=filename,FORM='unformatted')
|
||
|
|
write(66) integral_kind, key_kind
|
||
|
|
write(66) mo_integrals_map%sorted, mo_integrals_map%map_size, &
|
||
|
|
mo_integrals_map%n_elements
|
||
|
|
do i=0_8,mo_integrals_map%map_size
|
||
|
|
write(66) mo_integrals_map%map(i)%sorted, mo_integrals_map%map(i)%map_size,&
|
||
|
|
mo_integrals_map%map(i)%n_elements
|
||
|
|
enddo
|
||
|
|
do i=0_8,mo_integrals_map%map_size
|
||
|
|
key => mo_integrals_map%map(i)%key
|
||
|
|
val => mo_integrals_map%map(i)%value
|
||
|
|
n = mo_integrals_map%map(i)%n_elements
|
||
|
|
write(66) (key(j), j=1,n), (val(j), j=1,n)
|
||
|
|
enddo
|
||
|
|
close(66)
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
integer function load_mo_integrals(filename)
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Read from disk the |MO| integrals
|
||
|
|
END_DOC
|
||
|
|
character*(*), intent(in) :: filename
|
||
|
|
integer*8 :: i
|
||
|
|
integer(cache_key_kind), pointer :: key(:)
|
||
|
|
real(integral_kind), pointer :: val(:)
|
||
|
|
integer :: iknd, kknd
|
||
|
|
integer*8 :: n, j
|
||
|
|
load_mo_integrals = 1
|
||
|
|
open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
|
||
|
|
read(66,err=98,end=98) iknd, kknd
|
||
|
|
if (iknd /= integral_kind) then
|
||
|
|
print *, 'Wrong integrals kind in file :', iknd
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
if (kknd /= key_kind) then
|
||
|
|
print *, 'Wrong key kind in file :', kknd
|
||
|
|
stop 1
|
||
|
|
endif
|
||
|
|
read(66,err=98,end=98) mo_integrals_map%sorted, mo_integrals_map%map_size,&
|
||
|
|
mo_integrals_map%n_elements
|
||
|
|
do i=0_8, mo_integrals_map%map_size
|
||
|
|
read(66,err=99,end=99) mo_integrals_map%map(i)%sorted, &
|
||
|
|
mo_integrals_map%map(i)%map_size, mo_integrals_map%map(i)%n_elements
|
||
|
|
call cache_map_reallocate(mo_integrals_map%map(i),mo_integrals_map%map(i)%map_size)
|
||
|
|
enddo
|
||
|
|
do i=0_8, mo_integrals_map%map_size
|
||
|
|
key => mo_integrals_map%map(i)%key
|
||
|
|
val => mo_integrals_map%map(i)%value
|
||
|
|
n = mo_integrals_map%map(i)%n_elements
|
||
|
|
read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
|
||
|
|
enddo
|
||
|
|
call map_sort(mo_integrals_map)
|
||
|
|
load_mo_integrals = 0
|
||
|
|
return
|
||
|
|
99 continue
|
||
|
|
call map_deinit(mo_integrals_map)
|
||
|
|
98 continue
|
||
|
|
stop 'Problem reading mo_integrals_map file in work/'
|
||
|
|
|
||
|
|
end
|
||
|
|
|