mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Added key -> i,j,k,l function in maps
This commit is contained in:
parent
ef46f87bc6
commit
1316735589
@ -19,11 +19,13 @@ END_PROVIDER
|
||||
BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
|
||||
&BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Coefficients, exponents and powers of x,y and z
|
||||
! ao_coef(i,j) = coefficient of the jth primitive on the ith ao
|
||||
! ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
@ -91,8 +93,13 @@ END_PROVIDER
|
||||
ao_coef(i,j) = d(j,2)
|
||||
enddo
|
||||
enddo
|
||||
do i=1,ao_num
|
||||
ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]
|
||||
implicit none
|
||||
|
@ -139,8 +139,14 @@ double precision function ao_bielec_integral(i,j,k,l)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
integer function ao_l4(i,j,k,l)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes the product of l values of i,j,k,and l
|
||||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
ao_l4 = ao_l(i)*ao_l(j)*ao_l(k)*ao_l(l)
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
@ -30,6 +30,26 @@ subroutine bielec_integrals_index(i,j,k,l,i1)
|
||||
i1 = i1+ishft(i2*i2-i2,-1)
|
||||
end
|
||||
|
||||
subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
|
||||
implicit none
|
||||
integer, intent(out) :: i,j,k,l
|
||||
integer*8, intent(in) :: i1
|
||||
integer*8 :: i2,i3
|
||||
real :: x
|
||||
x = 0.5*(sqrt(8.*real(i1)+1.)-1.)
|
||||
i2 = ceiling(x)
|
||||
i3 = i1 - ishft(i2*i2-i2,-1)
|
||||
|
||||
l = 0.5*(sqrt(8.*real(i2)+1.)-1.)
|
||||
l = ceiling(x)
|
||||
j = i2 - ishft(l*l-l,-1)
|
||||
|
||||
x = 0.5*(sqrt(8.*real(i3)+1.)-1.)
|
||||
k = ceiling(x)
|
||||
i = i3 - ishft(k*k-k,-1)
|
||||
end
|
||||
|
||||
|
||||
double precision function get_ao_bielec_integral(i,j,k,l,map)
|
||||
use map_module
|
||||
implicit none
|
||||
|
@ -1,5 +1,17 @@
|
||||
module map_module
|
||||
|
||||
! A map is an array of maps (cache_maps)
|
||||
! A cache map is an array of keys and values sorted by keys
|
||||
! A cache map has its own OpenMP lock
|
||||
! To access a (key,value) pair in the map, the
|
||||
! index of the cache_map in the map array is obtained
|
||||
! by removing the first 15 bits of the key.
|
||||
! The key in the cache_map is composed of the first
|
||||
! 15 bits of the key. Therefore, it can be stored
|
||||
! as integer*2 and is found by applying the map_mask
|
||||
! to the initial key. The element are found in the
|
||||
! cache_map using a binary search
|
||||
|
||||
use omp_lib
|
||||
|
||||
integer, parameter :: integral_kind = 8
|
||||
@ -678,3 +690,38 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
|
||||
end
|
||||
|
||||
|
||||
subroutine get_cache_map_n_elements_max(map,n_elements_max)
|
||||
use map_module
|
||||
implicit none
|
||||
! Returns the size of the largest cache_map
|
||||
type (map_type), intent(in) :: map
|
||||
integer(cache_map_size_kind), intent(out) :: n_elements_max
|
||||
integer(map_size_kind) :: i
|
||||
n_elements_max = 0_cache_map_size_kind
|
||||
do i=1,map%map_size
|
||||
n_elements_max = max(n_elements_max, map%map(i)%n_elements)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine get_cache_map(map,map_idx,keys,values,n_elements)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(in) :: map
|
||||
integer(map_size_kind), intent(in) :: map_idx
|
||||
integer(cache_map_size_kind), intent(inout) :: n_elements
|
||||
integer(key_kind), intent(out) :: keys(n_elements)
|
||||
double precision, intent(out) :: values(n_elements)
|
||||
integer(cache_map_size_kind) :: i
|
||||
integer(key_kind) :: shift
|
||||
|
||||
shift = ishft(map_idx,-map_shift)
|
||||
|
||||
n_elements = map%map(map_idx)%n_elements
|
||||
do i=1,n_elements
|
||||
keys(i) = map%map(map_idx)%key(i) + shift
|
||||
values(i) = map%map(map_idx)%value(i)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user