mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-05 13:03:39 +01:00
286 lines
8.5 KiB
Fortran
286 lines
8.5 KiB
Fortran
use map_module
|
|
|
|
!! AO Map
|
|
!! ======
|
|
|
|
BEGIN_PROVIDER [ type(map_type), ao_integrals_erf_map ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! |AO| integrals
|
|
END_DOC
|
|
integer(key_kind) :: key_max
|
|
integer(map_size_kind) :: sze
|
|
call two_e_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
|
|
sze = key_max
|
|
call map_init(ao_integrals_erf_map,sze)
|
|
print*, 'AO map initialized : ', sze
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_min ]
|
|
&BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_max ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Min and max values of the AOs for which the integrals are in the cache
|
|
END_DOC
|
|
ao_integrals_erf_cache_min = max(1,ao_num - 63)
|
|
ao_integrals_erf_cache_max = ao_num
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ]
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Cache of |AO| integrals for fast access
|
|
END_DOC
|
|
PROVIDE ao_two_e_integrals_erf_in_map
|
|
integer :: i,j,k,l,ii
|
|
integer(key_kind) :: idx
|
|
real(integral_kind) :: integral
|
|
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral)
|
|
do l=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max
|
|
do k=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max
|
|
do j=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max
|
|
do i=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max
|
|
!DIR$ FORCEINLINE
|
|
call two_e_integrals_index(i,j,k,l,idx)
|
|
!DIR$ FORCEINLINE
|
|
call map_get(ao_integrals_erf_map,idx,integral)
|
|
ii = l-ao_integrals_erf_cache_min
|
|
ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min)
|
|
ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min)
|
|
ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min)
|
|
ao_integrals_erf_cache(ii) = integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Create new entry into |AO| map
|
|
END_DOC
|
|
|
|
integer, intent(in) :: n_integrals
|
|
integer(key_kind), intent(inout) :: buffer_i(n_integrals)
|
|
real(integral_kind), intent(inout) :: buffer_values(n_integrals)
|
|
|
|
call map_append(ao_integrals_erf_map, buffer_i, buffer_values, n_integrals)
|
|
end
|
|
|
|
double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Gets one |AO| two-electron integral from the |AO| map
|
|
END_DOC
|
|
integer, intent(in) :: i,j,k,l
|
|
integer(key_kind) :: idx
|
|
type(map_type), intent(inout) :: map
|
|
integer :: ii
|
|
real(integral_kind) :: tmp
|
|
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min
|
|
!DIR$ FORCEINLINE
|
|
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
|
|
tmp = 0.d0
|
|
else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then
|
|
tmp = 0.d0
|
|
else
|
|
ii = l-ao_integrals_erf_cache_min
|
|
ii = ior(ii, k-ao_integrals_erf_cache_min)
|
|
ii = ior(ii, j-ao_integrals_erf_cache_min)
|
|
ii = ior(ii, i-ao_integrals_erf_cache_min)
|
|
if (iand(ii, -64) /= 0) then
|
|
!DIR$ FORCEINLINE
|
|
call two_e_integrals_index(i,j,k,l,idx)
|
|
!DIR$ FORCEINLINE
|
|
call map_get(map,idx,tmp)
|
|
tmp = tmp
|
|
else
|
|
ii = l-ao_integrals_erf_cache_min
|
|
ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min)
|
|
ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min)
|
|
ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min)
|
|
tmp = ao_integrals_erf_cache(ii)
|
|
endif
|
|
endif
|
|
result = tmp
|
|
end
|
|
|
|
|
|
subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
|
|
use map_module
|
|
BEGIN_DOC
|
|
! Gets multiple |AO| two-electron integral from the |AO| map .
|
|
! All i are retrieved for j,k,l fixed.
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: j,k,l, sze
|
|
real(integral_kind), intent(out) :: out_val(sze)
|
|
|
|
integer :: i
|
|
integer(key_kind) :: hash
|
|
double precision :: thresh
|
|
PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map
|
|
thresh = ao_integrals_threshold
|
|
|
|
if (ao_overlap_abs(j,l) < thresh) then
|
|
out_val = 0.d0
|
|
return
|
|
endif
|
|
|
|
double precision :: get_ao_two_e_integral_erf
|
|
do i=1,sze
|
|
out_val(i) = get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)
|
|
enddo
|
|
|
|
end
|
|
|
|
subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Gets multiple |AO| two-electron integrals from the |AO| map .
|
|
! All non-zero i are retrieved for j,k,l fixed.
|
|
END_DOC
|
|
integer, intent(in) :: j,k,l, sze
|
|
real(integral_kind), intent(out) :: out_val(sze)
|
|
integer, intent(out) :: out_val_index(sze),non_zero_int
|
|
|
|
integer :: i
|
|
integer(key_kind) :: hash
|
|
double precision :: thresh,tmp
|
|
PROVIDE ao_two_e_integrals_erf_in_map
|
|
thresh = ao_integrals_threshold
|
|
|
|
non_zero_int = 0
|
|
if (ao_overlap_abs(j,l) < thresh) then
|
|
out_val = 0.d0
|
|
return
|
|
endif
|
|
|
|
non_zero_int = 0
|
|
do i=1,sze
|
|
integer, external :: ao_l4
|
|
double precision, external :: ao_two_e_integral_erf
|
|
!DIR$ FORCEINLINE
|
|
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thresh) then
|
|
cycle
|
|
endif
|
|
call two_e_integrals_index(i,j,k,l,hash)
|
|
call map_get(ao_integrals_erf_map, hash,tmp)
|
|
if (dabs(tmp) < thresh ) cycle
|
|
non_zero_int = non_zero_int+1
|
|
out_val_index(non_zero_int) = i
|
|
out_val(non_zero_int) = tmp
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
function get_ao_erf_map_size()
|
|
implicit none
|
|
integer (map_size_kind) :: get_ao_erf_map_size
|
|
BEGIN_DOC
|
|
! Returns the number of elements in the |AO| map
|
|
END_DOC
|
|
get_ao_erf_map_size = ao_integrals_erf_map % n_elements
|
|
end
|
|
|
|
subroutine clear_ao_erf_map
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Frees the memory of the |AO| map
|
|
END_DOC
|
|
call map_deinit(ao_integrals_erf_map)
|
|
FREE ao_integrals_erf_map
|
|
end
|
|
|
|
|
|
|
|
subroutine dump_ao_integrals_erf(filename)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Save to disk the |AO| erf integrals
|
|
END_DOC
|
|
character*(*), intent(in) :: filename
|
|
integer(cache_key_kind), pointer :: key(:)
|
|
real(integral_kind), pointer :: val(:)
|
|
integer*8 :: i,j, n
|
|
call ezfio_set_work_empty(.False.)
|
|
open(unit=66,file=filename,FORM='unformatted')
|
|
write(66) integral_kind, key_kind
|
|
write(66) ao_integrals_erf_map%sorted, ao_integrals_erf_map%map_size, &
|
|
ao_integrals_erf_map%n_elements
|
|
do i=0_8,ao_integrals_erf_map%map_size
|
|
write(66) ao_integrals_erf_map%map(i)%sorted, ao_integrals_erf_map%map(i)%map_size,&
|
|
ao_integrals_erf_map%map(i)%n_elements
|
|
enddo
|
|
do i=0_8,ao_integrals_erf_map%map_size
|
|
key => ao_integrals_erf_map%map(i)%key
|
|
val => ao_integrals_erf_map%map(i)%value
|
|
n = ao_integrals_erf_map%map(i)%n_elements
|
|
write(66) (key(j), j=1,n), (val(j), j=1,n)
|
|
enddo
|
|
close(66)
|
|
|
|
end
|
|
|
|
|
|
|
|
integer function load_ao_integrals_erf(filename)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Read from disk the |AO| erf 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_ao_integrals_erf = 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) ao_integrals_erf_map%sorted, ao_integrals_erf_map%map_size,&
|
|
ao_integrals_erf_map%n_elements
|
|
do i=0_8, ao_integrals_erf_map%map_size
|
|
read(66,err=99,end=99) ao_integrals_erf_map%map(i)%sorted, &
|
|
ao_integrals_erf_map%map(i)%map_size, ao_integrals_erf_map%map(i)%n_elements
|
|
call cache_map_reallocate(ao_integrals_erf_map%map(i),ao_integrals_erf_map%map(i)%map_size)
|
|
enddo
|
|
do i=0_8, ao_integrals_erf_map%map_size
|
|
key => ao_integrals_erf_map%map(i)%key
|
|
val => ao_integrals_erf_map%map(i)%value
|
|
n = ao_integrals_erf_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(ao_integrals_erf_map)
|
|
load_ao_integrals_erf = 0
|
|
return
|
|
99 continue
|
|
call map_deinit(ao_integrals_erf_map)
|
|
98 continue
|
|
stop 'Problem reading ao_integrals_erf_map file in work/'
|
|
|
|
end
|
|
|
|
|
|
|
|
|