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changed mapping
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@ -199,8 +199,8 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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! | <ij|kj> | T0T | 0TF | F0T | 0FF | | | | |
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! | <ij|kj> | T0T | 0TF | F0T | 0FF | | | | |
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! | <ii|jj> | TT0 | | FF0 | | FT0(r) | TF0(r) | | |
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! | <ii|jj> | TT0 | | FF0 | | FT0(r) | TF0(r) | | |
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! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
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! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
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! | <ij|ij> | 00T | 00F | | | | | | |
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! | <ij|ij> | | | | | 00T(r) | 00F(r) | | |
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! | <ii|ii> | 000 | | | | | | | |
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! | <ii|ii> | | | | | 000 | | | |
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! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
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! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
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END_DOC
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer, intent(in) :: i,j,k,l
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@ -221,11 +221,7 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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if (ij==kl) then !real, J -> map1, K -> map2
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if (ij==kl) then !real, J -> map1, K -> map2
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sign=0.d0
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sign=0.d0
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if (i==k) then
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use_map1=.True.
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else
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use_map1=.False.
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use_map1=.False.
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endif
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else
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else
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if (ik.eq.jl) then
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if (ik.eq.jl) then
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if (i.lt.k) then !TT0
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if (i.lt.k) then !TT0
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@ -292,12 +288,8 @@ complex*16 function get_ao_two_e_integral_periodic_simple(i,j,k,l,map,map2) resu
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call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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if (use_map1) then
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if (use_map1) then
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call map_get(map,idx,tmp_re)
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call map_get(map,idx,tmp_re)
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if (sign/=0.d0) then
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call map_get(map,idx+1,tmp_im)
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call map_get(map,idx+1,tmp_im)
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tmp_im *= sign
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tmp_im *= sign
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else
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tmp_im=0.d0
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endif
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else
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else
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call map_get(map2,idx,tmp_re)
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call map_get(map2,idx,tmp_re)
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if (sign/=0.d0) then
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if (sign/=0.d0) then
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@ -73,12 +73,8 @@ complex*16 function get_two_e_integral_periodic_simple(i,j,k,l,map,map2) result(
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call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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if (use_map1) then
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if (use_map1) then
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call map_get(map,idx,tmp_re)
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call map_get(map,idx,tmp_re)
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if (sign/=0.d0) then
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call map_get(map,idx+1,tmp_im)
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call map_get(map,idx+1,tmp_im)
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tmp_im *= sign
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tmp_im *= sign
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else
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tmp_im=0.d0
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endif
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else
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else
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call map_get(map2,idx,tmp_re)
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call map_get(map2,idx,tmp_re)
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if (sign/=0.d0) then
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if (sign/=0.d0) then
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@ -291,20 +287,22 @@ end
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! deallocate(pairs,hash,iorder,tmp_val)
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! deallocate(pairs,hash,iorder,tmp_val)
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!end
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!end
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subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map)
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subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map,map2)
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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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BEGIN_DOC
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BEGIN_DOC
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! Returns multiple integrals <ki|li>
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! Returns multiple integrals <ki|li>
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! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
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! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
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! for k,l fixed.
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! for k,l fixed.
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! always in map1, take conjugate if k>l, real if k==l
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! real and in map2 if k==l
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! complex and in map1 otherwise
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! take conjugate if k>l
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! TODO: determine best way to structure code
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! TODO: determine best way to structure code
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! to account for single/double integral_kind, real/complex, and +/- imag part
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! to account for single/double integral_kind, real/complex, and +/- imag part
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END_DOC
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END_DOC
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integer, intent(in) :: k,l, sze
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integer, intent(in) :: k,l, sze
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complex*16, intent(out) :: out_val(sze)
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complex*16, intent(out) :: out_val(sze)
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type(map_type), intent(inout) :: map
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type(map_type), intent(inout) :: map,map2
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integer :: i
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integer :: i
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integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
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integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
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real(integral_kind) :: tmp_re(sze),tmp_im(sze)
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real(integral_kind) :: tmp_re(sze),tmp_im(sze)
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@ -313,7 +311,7 @@ subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map)
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PROVIDE mo_two_e_integrals_in_map
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PROVIDE mo_two_e_integrals_in_map
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if (k.eq.l) then ! real, call other function
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if (k.eq.l) then ! real, call other function
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call get_mo_two_e_integrals_coulomb_ijij_periodic(k,sze,out_re,map)
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call get_mo_two_e_integrals_coulomb_ijij_periodic(k,sze,out_re,map2)
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do i=1,sze
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do i=1,sze
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out_val(i) = dcmplx(out_re(i),0.d0)
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out_val(i) = dcmplx(out_re(i),0.d0)
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enddo
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enddo
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@ -349,18 +347,18 @@ subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map)
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endif
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endif
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end
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end
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subroutine get_mo_two_e_integrals_coulomb_ijij_periodic(j,sze,out_val,map)
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subroutine get_mo_two_e_integrals_coulomb_ijij_periodic(j,sze,out_val,map2)
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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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BEGIN_DOC
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BEGIN_DOC
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! Returns multiple integrals <ij|ij>
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! Returns multiple integrals <ij|ij>
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! i*(1)j*(2) 1/r12 i(1)j(2) :: out_val(i)
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! i*(1)j*(2) 1/r12 i(1)j(2) :: out_val(i)
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! for j fixed.
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! for j fixed.
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! always in map1, always real
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! always in map2, always real
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END_DOC
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END_DOC
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integer, intent(in) :: j, sze
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integer, intent(in) :: j, sze
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double precision, intent(out) :: out_val(sze)
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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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type(map_type), intent(inout) :: map2
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integer :: i
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integer :: i
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integer(key_kind) :: hash(sze),hash_re(sze)
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integer(key_kind) :: hash(sze),hash_re(sze)
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real(integral_kind) :: tmp_re(sze)
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real(integral_kind) :: tmp_re(sze)
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@ -374,9 +372,9 @@ subroutine get_mo_two_e_integrals_coulomb_ijij_periodic(j,sze,out_val,map)
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enddo
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enddo
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if (integral_kind == 8) then
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if (integral_kind == 8) then
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call map_get_many(map, hash_re, out_val, sze)
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call map_get_many(map2, hash_re, out_val, sze)
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else
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else
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call map_get_many(map, hash_re, tmp_re, sze)
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call map_get_many(map2, hash_re, tmp_re, sze)
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! Conversion to double complex
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! Conversion to double complex
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do i=1,sze
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do i=1,sze
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out_val(i) = dble(tmp_re(i))
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out_val(i) = dble(tmp_re(i))
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@ -401,7 +399,7 @@ subroutine get_mo_two_e_integrals_exch_ii_periodic(k,l,sze,out_val,map,map2)
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END_DOC
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END_DOC
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integer, intent(in) :: k,l, sze
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integer, intent(in) :: k,l, sze
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double precision, intent(out) :: out_val(sze)
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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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type(map_type), intent(inout) :: map,map2
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integer :: i
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integer :: i
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integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
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integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
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real(integral_kind) :: tmp_re(sze),tmp_im(sze)
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real(integral_kind) :: tmp_re(sze),tmp_im(sze)
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@ -466,7 +464,7 @@ subroutine get_mo_two_e_integrals_exch_ijji_periodic(j,sze,out_val,map,map2)
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! Returns multiple integrals <ij|ji>
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! Returns multiple integrals <ij|ji>
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! i*(1)j*(2) 1/r12 j(1)i(2) :: out_val(i)
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! i*(1)j*(2) 1/r12 j(1)i(2) :: out_val(i)
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! for j fixed.
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! for j fixed.
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! always real, always in map2 (except when j==i, then in map1)
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! always real, always in map2
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END_DOC
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END_DOC
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integer, intent(in) :: j, sze
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integer, intent(in) :: j, sze
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double precision, intent(out) :: out_val(sze)
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double precision, intent(out) :: out_val(sze)
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@ -485,10 +483,8 @@ subroutine get_mo_two_e_integrals_exch_ijji_periodic(j,sze,out_val,map,map2)
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if (integral_kind == 8) then
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if (integral_kind == 8) then
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call map_get_many(map2, hash_re, out_val, sze)
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call map_get_many(map2, hash_re, out_val, sze)
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call map_get(map,hash_re(j), out_val(j))
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else
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else
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call map_get_many(map2, hash_re, tmp_val, sze)
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call map_get_many(map2, hash_re, tmp_val, sze)
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call map_get(map, hash_re(j), tmp_val(j))
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! Conversion to double precision
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! Conversion to double precision
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do i=1,sze
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do i=1,sze
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out_val(i) = dble(tmp_val(i))
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out_val(i) = dble(tmp_val(i))
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@ -28,8 +28,8 @@ MO 2e ints:
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maybe good idea to make map_get for two neighboring vals? (re/im parts)
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maybe good idea to make map_get for two neighboring vals? (re/im parts)
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mapping:
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mapping:
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should change so that all of the real ints are in map2
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changed so that all real ints (Jij, Kij, Jii) are in map2
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(will make some things simpler when retrieving exchange ints <ij|ji> (currently, all of these are in map2 except when i==j))
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<ij|ij>, <ij|ji>, <ii|ii>
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TODO:
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TODO:
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