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