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changed mapping

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This commit is contained in:
Kevin Gasperich 2020-02-04 15:56:58 -06:00
parent 9ee697e567
commit 91a86c3b2f
3 changed files with 22 additions and 34 deletions
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12
src/ao_two_e_ints/map_integrals_complex.irp.f
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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)
! | <ij|kj> | T0T | 0TF | F0T | 0FF | | | | |
! | <ii|jj> | TT0 | | FF0 | | FT0(r) | TF0(r) | | |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
! | <ij|ij> | 00T | 00F | | | | | | |
! | <ii|ii> | 000 | | | | | | | |
! | <ij|ij> | | | | | 00T(r) | 00F(r) | | |
! | <ii|ii> | | | | | 000 | | | |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
END_DOC
integer, intent(in) :: i,j,k,l
@ -221,11 +221,7 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
if (ij==kl) then !real, J -> map1, K -> map2
sign=0.d0
if (i==k) then
use_map1=.True.
else
use_map1=.False.
endif
else
if (ik.eq.jl) then
if (i.lt.k) then !TT0
@ -292,12 +288,8 @@ complex*16 function get_ao_two_e_integral_periodic_simple(i,j,k,l,map,map2) resu
call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
if (use_map1) then
call map_get(map,idx,tmp_re)
if (sign/=0.d0) then
call map_get(map,idx+1,tmp_im)
tmp_im *= sign
else
tmp_im=0.d0
endif
else
call map_get(map2,idx,tmp_re)
if (sign/=0.d0) then

30
src/mo_two_e_ints/map_integrals_complex.irp.f
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@ -73,12 +73,8 @@ complex*16 function get_two_e_integral_periodic_simple(i,j,k,l,map,map2) result(
call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
if (use_map1) then
call map_get(map,idx,tmp_re)
if (sign/=0.d0) then
call map_get(map,idx+1,tmp_im)
tmp_im *= sign
else
tmp_im=0.d0
endif
else
call map_get(map2,idx,tmp_re)
if (sign/=0.d0) then
@ -291,20 +287,22 @@ end
! deallocate(pairs,hash,iorder,tmp_val)
!end
subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map)
subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map,map2)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ki|li>
! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
! for k,l fixed.
! always in map1, take conjugate if k>l, real if k==l
! real and in map2 if k==l
! complex and in map1 otherwise
! take conjugate if k>l
! TODO: determine best way to structure code
! to account for single/double integral_kind, real/complex, and +/- imag part
END_DOC
integer, intent(in) :: k,l, sze
complex*16, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map
type(map_type), intent(inout) :: map,map2
integer :: i
integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
real(integral_kind) :: tmp_re(sze),tmp_im(sze)
@ -313,7 +311,7 @@ subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map)
PROVIDE mo_two_e_integrals_in_map
if (k.eq.l) then ! real, call other function
call get_mo_two_e_integrals_coulomb_ijij_periodic(k,sze,out_re,map)
call get_mo_two_e_integrals_coulomb_ijij_periodic(k,sze,out_re,map2)
do i=1,sze
out_val(i) = dcmplx(out_re(i),0.d0)
enddo
@ -349,18 +347,18 @@ subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map)
endif
end
subroutine get_mo_two_e_integrals_coulomb_ijij_periodic(j,sze,out_val,map)
subroutine get_mo_two_e_integrals_coulomb_ijij_periodic(j,sze,out_val,map2)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ij|ij>
! i*(1)j*(2) 1/r12 i(1)j(2) :: out_val(i)
! for j fixed.
! always in map1, always real
! always in map2, always real
END_DOC
integer, intent(in) :: j, sze
double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map
type(map_type), intent(inout) :: map2
integer :: i
integer(key_kind) :: hash(sze),hash_re(sze)
real(integral_kind) :: tmp_re(sze)
@ -374,9 +372,9 @@ subroutine get_mo_two_e_integrals_coulomb_ijij_periodic(j,sze,out_val,map)
enddo
if (integral_kind == 8) then
call map_get_many(map, hash_re, out_val, sze)
call map_get_many(map2, hash_re, out_val, sze)
else
call map_get_many(map, hash_re, tmp_re, sze)
call map_get_many(map2, hash_re, tmp_re, sze)
! Conversion to double complex
do i=1,sze
out_val(i) = dble(tmp_re(i))
@ -401,7 +399,7 @@ subroutine get_mo_two_e_integrals_exch_ii_periodic(k,l,sze,out_val,map,map2)
END_DOC
integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map
type(map_type), intent(inout) :: map,map2
integer :: i
integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
real(integral_kind) :: tmp_re(sze),tmp_im(sze)
@ -466,7 +464,7 @@ subroutine get_mo_two_e_integrals_exch_ijji_periodic(j,sze,out_val,map,map2)
! Returns multiple integrals <ij|ji>
! i*(1)j*(2) 1/r12 j(1)i(2) :: out_val(i)
! for j fixed.
! always real, always in map2 (except when j==i, then in map1)
! always real, always in map2
END_DOC
integer, intent(in) :: j, sze
double precision, intent(out) :: out_val(sze)
@ -485,10 +483,8 @@ subroutine get_mo_two_e_integrals_exch_ijji_periodic(j,sze,out_val,map,map2)
if (integral_kind == 8) then
call map_get_many(map2, hash_re, out_val, sze)
call map_get(map,hash_re(j), out_val(j))
else
call map_get_many(map2, hash_re, tmp_val, sze)
call map_get(map, hash_re(j), tmp_val(j))
! Conversion to double precision
do i=1,sze
out_val(i) = dble(tmp_val(i))

4
src/utils_periodic/qp2-pbc-diff.txt
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@ -28,8 +28,8 @@ MO 2e ints:
maybe good idea to make map_get for two neighboring vals? (re/im parts)
mapping:
should change so that all of the real ints are in map2
(will make some things simpler when retrieving exchange ints <ij|ji> (currently, all of these are in map2 except when i==j))
changed so that all real ints (Jij, Kij, Jii) are in map2
<ij|ij>, <ij|ji>, <ii|ii>
TODO: