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Cleaned mo_get for multiple integrals
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@ -127,7 +127,6 @@ double precision function mo_two_e_integral(i,j,k,l)
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integer, intent(in) :: i,j,k,l
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double precision :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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PROVIDE mo_two_e_integrals_in_map
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!DIR$ FORCEINLINE
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mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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return
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@ -202,47 +201,12 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_array(sze,sze)
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type(map_type), intent(inout) :: map
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integer :: i,j,kk,ll,m
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integer(key_kind),allocatable :: hash(:)
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integer ,allocatable :: pairs(:,:), iorder(:)
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integer :: j
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real(integral_kind), allocatable :: tmp_val(:)
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PROVIDE mo_two_e_integrals_in_map
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allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
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tmp_val(sze*sze))
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kk=0
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out_array = 0.d0
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do j=1,sze
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do i=1,sze
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kk += 1
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,j,k,l,hash(kk))
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pairs(1,kk) = i
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pairs(2,kk) = j
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iorder(kk) = kk
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enddo
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call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
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enddo
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logical :: integral_is_in_map
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if (key_kind == 8) then
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call i8radix_sort(hash,iorder,kk,-1)
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else if (key_kind == 4) then
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call iradix_sort(hash,iorder,kk,-1)
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else if (key_kind == 2) then
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call i2radix_sort(hash,iorder,kk,-1)
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endif
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call map_get_many(mo_integrals_map, hash, tmp_val, kk)
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do ll=1,kk
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m = iorder(ll)
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i=pairs(1,m)
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j=pairs(2,m)
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out_array(i,j) = tmp_val(ll)
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enddo
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deallocate(pairs,hash,iorder,tmp_val)
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end
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subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
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@ -256,47 +220,13 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_array(sze,sze)
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type(map_type), intent(inout) :: map
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integer :: i,j,kk,ll,m
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integer(key_kind),allocatable :: hash(:)
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integer ,allocatable :: pairs(:,:), iorder(:)
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real(integral_kind), allocatable :: tmp_val(:)
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integer :: j
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PROVIDE mo_two_e_integrals_in_map
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allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
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tmp_val(sze*sze))
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kk=0
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out_array = 0.d0
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do j=1,sze
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do i=1,sze
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kk += 1
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,k,j,l,hash(kk))
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pairs(1,kk) = i
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pairs(2,kk) = j
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iorder(kk) = kk
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enddo
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call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map)
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enddo
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logical :: integral_is_in_map
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if (key_kind == 8) then
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call i8radix_sort(hash,iorder,kk,-1)
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else if (key_kind == 4) then
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call iradix_sort(hash,iorder,kk,-1)
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else if (key_kind == 2) then
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call i2radix_sort(hash,iorder,kk,-1)
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endif
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call map_get_many(mo_integrals_map, hash, tmp_val, kk)
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do ll=1,kk
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m = iorder(ll)
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i=pairs(1,m)
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j=pairs(2,m)
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out_array(i,j) = tmp_val(ll)
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enddo
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deallocate(pairs,hash,iorder,tmp_val)
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end
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@ -312,25 +242,13 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
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double precision, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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integer :: i
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integer(key_kind) :: hash(sze)
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real(integral_kind) :: tmp_val(sze)
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double precision, external :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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integer :: kk
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do i=1,sze
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!DIR$ FORCEINLINE
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call two_e_integrals_index(k,i,l,i,hash(i))
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out_val(i) = get_two_e_integral(k,i,l,i,map)
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enddo
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if (integral_kind == 8) then
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call map_get_many(map, hash, out_val, sze)
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else
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call map_get_many(map, hash, tmp_val, sze)
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! Conversion to double precision
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do i=1,sze
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out_val(i) = dble(tmp_val(i))
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enddo
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endif
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end
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subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
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@ -345,25 +263,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
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double precision, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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integer :: i
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integer(key_kind) :: hash(sze)
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real(integral_kind) :: tmp_val(sze)
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double precision, external :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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integer :: kk
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do i=1,sze
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!DIR$ FORCEINLINE
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call two_e_integrals_index(k,i,i,l,hash(i))
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out_val(i) = get_two_e_integral(k,i,i,l,map)
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enddo
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if (integral_kind == 8) then
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call map_get_many(map, hash, out_val, sze)
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else
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call map_get_many(map, hash, tmp_val, sze)
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! Conversion to double precision
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do i=1,sze
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out_val(i) = dble(tmp_val(i))
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enddo
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endif
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end
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@ -17,7 +17,7 @@ program molden
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write(i_unit_output,'(A)') '[Molden Format]'
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write(i_unit_output,'(A)') '[Atoms] AU'
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write(i_unit_output,'(A)') '[Atoms] ANGSTROM'
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do i = 1, nucl_num
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write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
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trim(element_name(int(nucl_charge(i)))), &
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