mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-22 05:02:15 +02:00
335 lines
9.1 KiB
Fortran
335 lines
9.1 KiB
Fortran
use map_module
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!! AO Map
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!! ======
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BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
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implicit none
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BEGIN_DOC
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! AO integrals
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END_DOC
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integer*8 :: sze
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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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END_PROVIDER
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subroutine bielec_integrals_index(i,j,k,l,i1)
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implicit none
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integer, intent(in) :: i,j,k,l
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integer*8, intent(out) :: i1
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integer*8 :: p,q,r,s,i2
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p = min(i,k)
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r = max(i,k)
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p = p+ishft(r*r-r,-1)
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q = min(j,l)
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s = max(j,l)
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q = q+ishft(s*s-s,-1)
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i1 = min(p,q)
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i2 = max(p,q)
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i1 = i1+ishft(i2*i2-i2,-1)
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end
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double precision function get_ao_bielec_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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! Gets one AO bi-electronic integral from the AO map
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer*8 :: idx
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE ao_bielec_integrals_in_map
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map,idx,tmp)
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get_ao_bielec_integral = tmp
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end
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subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
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use map_module
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! All i are retrieved for j,k,l fixed.
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END_DOC
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implicit none
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integer, intent(in) :: j,k,l, sze
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real(integral_kind), intent(out) :: out_val(sze)
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integer :: i
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integer*8 :: hash
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double precision :: thresh
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PROVIDE ao_bielec_integrals_in_map
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thresh = ao_integrals_threshold
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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do i=1,sze
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if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh ) then
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out_val(i) = 0.d0
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else
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,hash)
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call map_get(ao_integrals_map, hash, out_val(i))
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endif
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enddo
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end
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subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! All non-zero i are retrieved 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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real(integral_kind), intent(out) :: out_val(sze)
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integer, intent(out) :: out_val_index(sze),non_zero_int
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integer :: i
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integer*8 :: hash
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double precision :: thresh,tmp
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PROVIDE ao_bielec_integrals_in_map
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thresh = ao_integrals_threshold
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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non_zero_int = 0
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do i=1,sze
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,hash)
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call map_get(ao_integrals_map, hash,tmp)
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if (dabs(tmp) < thresh ) cycle
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non_zero_int = non_zero_int+1
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out_val_index(non_zero_int) = i
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out_val(non_zero_int) = tmp
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enddo
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end
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integer*8 function get_ao_map_size()
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implicit none
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BEGIN_DOC
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! Returns the number of elements in the AO map
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END_DOC
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get_ao_map_size = ao_integrals_map % n_elements
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end
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subroutine clear_ao_map
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implicit none
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BEGIN_DOC
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! Frees the memory of the AO map
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END_DOC
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call map_deinit(ao_integrals_map)
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FREE ao_integrals_map
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end
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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*8 :: sze
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call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,sze)
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call map_init(mo_integrals_map,sze)
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write(output_BiInts,*) 'MO map initialized'
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END_PROVIDER
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subroutine insert_into_ao_integrals_map(n_integrals, &
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buffer_i, buffer_values)
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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 AO map
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END_DOC
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integer, intent(in) :: n_integrals
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integer*8, intent(inout) :: buffer_i(n_integrals)
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real(integral_kind), intent(inout) :: buffer_values(n_integrals)
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call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals)
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end
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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*8, 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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double precision function get_mo_bielec_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*8 :: idx
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE mo_bielec_integrals_in_map
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map,idx,tmp)
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get_mo_bielec_integral = dble(tmp)
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end
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double precision function mo_bielec_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_mo_bielec_integral
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PROVIDE mo_bielec_integrals_in_map
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mo_bielec_integral = get_mo_bielec_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_bielec_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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real(integral_kind), 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*8 :: hash(sze)
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PROVIDE mo_bielec_integrals_in_map
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do i=1,sze
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,hash(i))
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enddo
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call map_get_many(map, hash, out_val, sze)
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end
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integer*8 function get_mo_map_size()
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implicit none
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BEGIN_DOC
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! Return the number of elements in the MO map
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END_DOC
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get_mo_map_size = mo_integrals_map % n_elements
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end
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subroutine clear_mo_map
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implicit none
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BEGIN_DOC
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! Frees the memory of the MO map
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END_DOC
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call map_deinit(mo_integrals_map)
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FREE mo_integrals_map
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end
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BEGIN_TEMPLATE
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subroutine dump_$ao_integrals(filename)
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use map_module
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implicit none
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BEGIN_DOC
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! Save to disk the $ao integrals
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END_DOC
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character*(*), intent(in) :: filename
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integer(cache_key_kind), pointer :: key(:)
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real(integral_kind), pointer :: val(:)
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integer*8 :: i,j, n
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open(unit=66,file=filename,FORM='unformatted')
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write(66) integral_kind, key_kind
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write(66) $ao_integrals_map%sorted, $ao_integrals_map%map_size, &
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$ao_integrals_map%n_elements
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do i=0_8,$ao_integrals_map%map_size
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write(66) $ao_integrals_map%map(i)%sorted, $ao_integrals_map%map(i)%map_size,&
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$ao_integrals_map%map(i)%n_elements
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enddo
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do i=0_8,$ao_integrals_map%map_size
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key => $ao_integrals_map%map(i)%key
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val => $ao_integrals_map%map(i)%value
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n = $ao_integrals_map%map(i)%n_elements
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write(66) (key(j), j=1,n), (val(j), j=1,n)
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enddo
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close(66)
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end
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integer function load_$ao_integrals(filename)
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implicit none
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BEGIN_DOC
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! Read from disk the $ao integrals
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END_DOC
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character*(*), intent(in) :: filename
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integer*8 :: i
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integer(cache_key_kind), pointer :: key(:)
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real(integral_kind), pointer :: val(:)
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integer :: iknd, kknd, n, j
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load_$ao_integrals = 1
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open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
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read(66,err=98,end=98) iknd, kknd
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if (iknd /= integral_kind) then
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print *, 'Wrong integrals kind in file :', iknd
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stop 1
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endif
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if (kknd /= key_kind) then
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print *, 'Wrong key kind in file :', kknd
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stop 1
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endif
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read(66,err=98,end=98) $ao_integrals_map%sorted, $ao_integrals_map%map_size,&
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$ao_integrals_map%n_elements
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do i=0_8, $ao_integrals_map%map_size
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read(66,err=99,end=99) $ao_integrals_map%map(i)%sorted, &
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$ao_integrals_map%map(i)%map_size, $ao_integrals_map%map(i)%n_elements
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call cache_map_reallocate($ao_integrals_map%map(i),$ao_integrals_map%map(i)%map_size)
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enddo
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do i=0_8, $ao_integrals_map%map_size
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key => $ao_integrals_map%map(i)%key
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val => $ao_integrals_map%map(i)%value
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n = $ao_integrals_map%map(i)%n_elements
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read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
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enddo
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call map_sort($ao_integrals_map)
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load_$ao_integrals = 0
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return
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99 continue
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call map_deinit($ao_integrals_map)
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FREE $ao_integrals_map
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if (.True.) then
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PROVIDE $ao_integrals_map
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endif
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stop 'Problem reading $ao_integrals_map file in work/'
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98 continue
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end
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SUBST [ ao_integrals_map, ao_integrals, ao_num , get_ao_bielec_integral ]
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ao_integrals_map ; ao_integrals ; ao_num ; get_ao_bielec_integral ;;
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mo_integrals_map ; mo_integrals ; n_act ; get_mo_bielec_integral ;;
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END_TEMPLATE
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