LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-26 02:04:45 +02:00
Code Releases Activity

ao_two_e_ints compiles vi NEED

Browse Source
This commit is contained in:
eginer 2025-04-25 12:55:44 +02:00
parent 97d041b17f
commit 8ce2be608c
7 changed files with 17 additions and 75 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/ao_two_e_ints/NEED
View File

@ -1,7 +1,7 @@
hamiltonian
ao_one_e_ints
pseudo
bitmask
ao_basis
bitmask_mod
two_e_ints_keywords
ao_cart_two_e_ints

2
src/ao_two_e_ints/ao_bi_integrals.irp.f
View File

@ -131,7 +131,7 @@ subroutine add_integrals$_erf_to_map_cholesky_ao
end
subroutine clear_ao_map
subroutine clear_ao$_erf_map
implicit none
BEGIN_DOC
! Frees the meaory of the AO map

28
src/ao_two_e_ints/map_integrals.irp.f
View File

@ -78,9 +78,9 @@ double precision function get_ao_two_e_integral$_erf(i, j, k, l) result(result)
logical, external :: ao_two_e_integral_zero
PROVIDE ao_two_e_integrals$_erf_in_map ao_integrals$_erf_cache ao_integrals$_erf_cache_min
!DIR$ FORCEINLINE
if (ao_two_e_integral_zero(i,j,k,l)) then
tmp = 0.d0
else
! if (ao_two_e_integral_zero(i,j,k,l)) 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$_erf_cache_min)
@ -89,7 +89,7 @@ double precision function get_ao_two_e_integral$_erf(i, j, k, l) result(result)
!DIR$ FORCEINLINE
call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
call map_get(ao_integrals$_erf_map,idx,tmp)
else
ii = l-ao_integrals$_erf_cache_min
ii = ior( shiftl(ii,6), k-ao_integrals$_erf_cache_min)
@ -97,7 +97,7 @@ double precision function get_ao_two_e_integral$_erf(i, j, k, l) result(result)
ii = ior( shiftl(ii,6), i-ao_integrals$_erf_cache_min)
tmp = ao_integrals$_erf_cache(ii)
endif
endif
! endif
result = tmp
end
@ -203,9 +203,9 @@ subroutine get_ao_two_e_integrals$_erf_non_zero_jl(j,l,thresh,sze_max,sze,out_va
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_zero(i,j,k,l)) then
cycle
endif
! if (ao_two_e_integral_zero(i,j,k,l)) then
! cycle
! endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals$_erf_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
@ -253,9 +253,9 @@ subroutine get_ao_two_e_integrals$_erf_non_zero_jl_from_list(j,l,thresh,list,n_l
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_zero(i,j,k,l)) then
cycle
endif
! if (ao_two_e_integral_zero(i,j,k,l)) then
! cycle
! endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals$_erf_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
@ -272,11 +272,11 @@ end
function get_ao$_erf_map_size()
implicit none
integer (map_size_kind) :: get_ao_map_size
integer (map_size_kind) :: get_ao$_erf_map_size
BEGIN_DOC
! Returns the number of elements in the AO map
END_DOC
get_ao_map$_erf_size = ao_integrals$_erf_map % n_elements
get_ao$_erf_map_size = ao_integrals$_erf_map % n_elements
end
subroutine clear_ao$_erf_map
@ -316,7 +316,7 @@ subroutine dump_ao_integrals$_erf(filename)
call ezfio_set_work_empty(.False.)
open(unit=66,file=filename,FORM='unformatted')
write(66) integral_kind, key_kind
write(66) ao_integral$s_erf_map%sorted, ao_integrals$_erf_map%map_size, &
write(66) ao_integrals$_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,&

1
src/bitmask/NEED
View File

@ -1 +1,2 @@
bitmask_mod
mo_basis

4
src/bitmask/bitmasks.ezfio_config
View File

@ -1,4 +0,0 @@
bitmasks
N_int integer
bit_kind integer

44
src/bitmask/bitmasks.irp.f
View File

@ -1,49 +1,5 @@
use bitmasks
BEGIN_PROVIDER [ integer, N_int ]
implicit none
include 'utils/constants.include.F'
BEGIN_DOC
! Number of 64-bit integers needed to represent determinants as binary strings
END_DOC
N_int = (mo_num-1)/bit_kind_size + 1
call write_int(6,N_int, 'N_int')
if (N_int > N_int_max) then
stop 'N_int > N_int_max'
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
implicit none
BEGIN_DOC
! Bitmask to include all possible MOs
END_DOC
integer :: i,j,k
k=0
do j=1,N_int
full_ijkl_bitmask(j) = 0_bit_kind
do i=0,bit_kind_size-1
k=k+1
full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
if (k == mo_num) exit
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
implicit none
integer :: i
do i=1,N_int
full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
implicit none
integer :: i

11
src/bitmask/bitmasks_module.f90
View File

@ -1,11 +0,0 @@
module bitmasks
integer, parameter :: bit_kind_shift = 6 ! 5: 32 bits, 6: 64 bits
integer, parameter :: bit_kind_size = 64
integer, parameter :: bit_kind = 8
integer, parameter :: d_hole1 = 1
integer, parameter :: d_part1 = 2
integer, parameter :: d_hole2 = 3
integer, parameter :: d_part2 = 4
integer, parameter :: s_hole = 5
integer, parameter :: s_part = 6
end module bitmasks