diff --git a/src/BiInts/ao_bi_integrals.irp.f b/src/BiInts/ao_bi_integrals.irp.f index 0cde449b..67fc0a1b 100644 --- a/src/BiInts/ao_bi_integrals.irp.f +++ b/src/BiInts/ao_bi_integrals.irp.f @@ -341,7 +341,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] thresh = ao_integrals_threshold ! For integrals file - integer*8,allocatable :: buffer_i(:) + integer(key_kind),allocatable :: buffer_i(:) integer,parameter :: size_buffer = 1024*64 real(integral_kind),allocatable :: buffer_value(:) integer(omp_lock_kind) :: lock @@ -476,7 +476,7 @@ IRP_ENDIF COARRAY call map_sort(ao_integrals_map) call cpu_time(cpu_2) call wall_time(wall_2) - integer*8 :: get_ao_map_size, ao_map_size + integer(map_size_kind) :: get_ao_map_size, ao_map_size ao_map_size = get_ao_map_size() write(output_BiInts,*) 'AO integrals provided:' diff --git a/src/BiInts/map_integrals.irp.f b/src/BiInts/map_integrals.irp.f index 4f707e3a..ae50207e 100644 --- a/src/BiInts/map_integrals.irp.f +++ b/src/BiInts/map_integrals.irp.f @@ -8,17 +8,20 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ] BEGIN_DOC ! AO integrals END_DOC - integer*8 :: sze - call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,sze) + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) + sze = key_max call map_init(ao_integrals_map,sze) write(output_BiInts,*) 'AO map initialized' END_PROVIDER subroutine bielec_integrals_index(i,j,k,l,i1) + use map_module implicit none integer, intent(in) :: i,j,k,l - integer*8, intent(out) :: i1 - integer*8 :: p,q,r,s,i2 + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 p = min(i,k) r = max(i,k) p = p+ishft(r*r-r,-1) @@ -31,10 +34,11 @@ subroutine bielec_integrals_index(i,j,k,l,i1) end subroutine bielec_integrals_index_reverse(i,j,k,l,i1) + use map_module implicit none integer, intent(out) :: i(8),j(8),k(8),l(8) - integer*8, intent(in) :: i1 - integer*8 :: i2,i3 + integer(key_kind), intent(in) :: i1 + integer(key_kind) :: i2,i3 i = 0 i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0)) l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0)) @@ -113,7 +117,7 @@ double precision function get_ao_bielec_integral(i,j,k,l,map) ! Gets one AO bi-electronic integral from the AO map END_DOC integer, intent(in) :: i,j,k,l - integer*8 :: idx + integer(key_kind) :: idx type(map_type), intent(inout) :: map real(integral_kind) :: tmp PROVIDE ao_bielec_integrals_in_map @@ -141,7 +145,7 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val) real(integral_kind), intent(out) :: out_val(sze) integer :: i - integer*8 :: hash + integer(key_kind) :: hash double precision :: thresh PROVIDE ao_bielec_integrals_in_map ao_integrals_map thresh = ao_integrals_threshold @@ -177,7 +181,7 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_ integer, intent(out) :: out_val_index(sze),non_zero_int integer :: i - integer*8 :: hash + integer(key_kind) :: hash double precision :: thresh,tmp PROVIDE ao_bielec_integrals_in_map thresh = ao_integrals_threshold @@ -207,8 +211,9 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_ end -integer*8 function get_ao_map_size() +function get_ao_map_size() implicit none + integer (map_size_kind) :: get_ao_map_size BEGIN_DOC ! Returns the number of elements in the AO map END_DOC @@ -234,8 +239,10 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ] BEGIN_DOC ! MO integrals END_DOC - integer*8 :: sze - call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,sze) + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) + sze = key_max call map_init(mo_integrals_map,sze) write(output_BiInts,*) 'MO map initialized' END_PROVIDER @@ -248,8 +255,8 @@ subroutine insert_into_ao_integrals_map(n_integrals, & ! Create new entry into AO map END_DOC - integer, intent(in) :: n_integrals - integer*8, intent(inout) :: buffer_i(n_integrals) + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) real(integral_kind), intent(inout) :: buffer_values(n_integrals) call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals) @@ -264,10 +271,10 @@ subroutine insert_into_mo_integrals_map(n_integrals, & ! Create new entry into MO map, or accumulate in an existing entry END_DOC - integer, intent(in) :: n_integrals - integer*8, intent(inout) :: buffer_i(n_integrals) + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) real(integral_kind), intent(inout) :: buffer_values(n_integrals) - real(integral_kind), intent(in) :: thr + real(integral_kind), intent(in) :: thr call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr) end @@ -278,7 +285,7 @@ double precision function get_mo_bielec_integral(i,j,k,l,map) ! Returns one integral in the MO basis END_DOC integer, intent(in) :: i,j,k,l - integer*8 :: idx + integer(key_kind) :: idx type(map_type), intent(inout) :: map real(integral_kind) :: tmp PROVIDE mo_bielec_integrals_in_map @@ -308,10 +315,11 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map) ! i for j,k,l fixed. END_DOC integer, intent(in) :: j,k,l, sze - real(integral_kind), intent(out) :: out_val(sze) + double precision, intent(out) :: out_val(sze) type(map_type), intent(inout) :: map integer :: i - integer*8 :: hash(sze) + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) PROVIDE mo_bielec_integrals_in_map do i=1,sze @@ -319,7 +327,15 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map) call bielec_integrals_index(i,j,k,l,hash(i)) enddo - call map_get_many(map, hash, out_val, sze) + if (key_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) = tmp_val(i) + enddo + endif end subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map) @@ -334,7 +350,7 @@ subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map) logical, intent(out) :: out_array(sze,sze) type(map_type), intent(inout) :: map integer :: i,k,kk,ll,m - integer*8,allocatable :: hash(:) + integer(key_kind),allocatable :: hash(:) integer ,allocatable :: pairs(:,:), iorder(:) PROVIDE mo_bielec_integrals_in_map allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze)) @@ -352,7 +368,14 @@ subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map) enddo logical :: integral_is_in_map - call i8radix_sort(hash,iorder,kk,-1) + if (cache_key_kind == 8) then + call i8radix_sort(hash,iorder,kk,-1) + else if (cache_key_kind == 4) then + call iradix_sort(hash,iorder,kk,-1) + else if (cache_key_kind == 2) then + call i2radix_sort(hash,iorder,kk,-1) + endif + call map_exists_many(mo_integrals_map, hash, kk) do ll=1,kk @@ -429,7 +452,7 @@ subroutine communicate_$ao_integrals() real(integral_kind), allocatable :: buffer_val(:)[:] integer(cache_key_kind), allocatable :: buffer_key(:)[:] real(integral_kind), allocatable :: copy_val(:) - integer*8, allocatable :: copy_key(:) + integer(key_kind), allocatable :: copy_key(:) n = 0_8 do i=0_8,$ao_integrals_map%map_size @@ -459,7 +482,6 @@ subroutine communicate_$ao_integrals() copy_key(k) = buffer_key(k)[j] copy_key(k) = copy_key(k)+ishft(i,-map_shift) enddo -! call map_update($ao_integrals_map, copy_key, copy_val, copy_n, 0.d0) call map_append($ao_integrals_map, copy_key, copy_val, copy_n ) endif enddo diff --git a/src/BiInts/mo_bi_integrals.irp.f b/src/BiInts/mo_bi_integrals.irp.f index a3bcc00c..54d274c7 100644 --- a/src/BiInts/mo_bi_integrals.irp.f +++ b/src/BiInts/mo_bi_integrals.irp.f @@ -1,11 +1,12 @@ subroutine mo_bielec_integrals_index(i,j,k,l,i1) + use map_module implicit none BEGIN_DOC ! Computes an unique index for i,j,k,l integrals END_DOC integer, intent(in) :: i,j,k,l - integer*8, intent(out) :: i1 - integer*8 :: p,q,r,s,i2 + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 p = min(i,k) r = max(i,k) p = p+ishft(r*r-r,-1) @@ -63,7 +64,7 @@ subroutine add_integrals_to_map(mask_ijkl) integer :: n_integrals integer :: size_buffer - integer*8,allocatable :: buffer_i(:) + integer(key_kind),allocatable :: buffer_i(:) real(integral_kind),allocatable :: buffer_value(:) real :: map_mb