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Code Issues Releases Wiki Activity

Cleaning of types in mo integrals

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This commit is contained in:
Anthony Scemama 2015-03-22 20:48:32 +01:00
parent 59045f3f73
commit 2b4c391c1d
3 changed files with 53 additions and 30 deletions
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4
src/BiInts/ao_bi_integrals.irp.f
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@ -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:'

72
src/BiInts/map_integrals.irp.f
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@ -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 <ij|kl> 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

7
src/BiInts/mo_bi_integrals.irp.f
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@ -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