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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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18
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 | | | | | ! | <ij|kj> | T0T | 0TF | F0T | 0FF | | | | |
! | <ii|jj> | TT0 | | FF0 | | FT0(r) | TF0(r) | | | ! | <ii|jj> | TT0 | | FF0 | | FT0(r) | TF0(r) | | |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+ ! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
! | <ij|ij> | 00T | 00F | | | | | | | ! | <ij|ij> | | | | | 00T(r) | 00F(r) | | |
! | <ii|ii> | 000 | | | | | | | | ! | <ii|ii> | | | | | 000 | | | |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+ ! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
END_DOC END_DOC
integer, intent(in) :: i,j,k,l 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 if (ij==kl) then !real, J -> map1, K -> map2
sign=0.d0 sign=0.d0
if (i==k) then use_map1=.False.
use_map1=.True.
else
use_map1=.False.
endif
else else
if (ik.eq.jl) then if (ik.eq.jl) then
if (i.lt.k) then !TT0 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) call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
if (use_map1) then if (use_map1) then
call map_get(map,idx,tmp_re) call map_get(map,idx,tmp_re)
if (sign/=0.d0) then call map_get(map,idx+1,tmp_im)
call map_get(map,idx+1,tmp_im) tmp_im *= sign
tmp_im *= sign
else
tmp_im=0.d0
endif
else else
call map_get(map2,idx,tmp_re) call map_get(map2,idx,tmp_re)
if (sign/=0.d0) then if (sign/=0.d0) then

34
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) call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
if (use_map1) then if (use_map1) then
call map_get(map,idx,tmp_re) call map_get(map,idx,tmp_re)
if (sign/=0.d0) then call map_get(map,idx+1,tmp_im)
call map_get(map,idx+1,tmp_im) tmp_im *= sign
tmp_im *= sign
else
tmp_im=0.d0
endif
else else
call map_get(map2,idx,tmp_re) call map_get(map2,idx,tmp_re)
if (sign/=0.d0) then if (sign/=0.d0) then
@ -291,20 +287,22 @@ end
! deallocate(pairs,hash,iorder,tmp_val) ! deallocate(pairs,hash,iorder,tmp_val)
!end !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 use map_module
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Returns multiple integrals <ki|li> ! Returns multiple integrals <ki|li>
! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) ! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
! for k,l fixed. ! 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 ! TODO: determine best way to structure code
! to account for single/double integral_kind, real/complex, and +/- imag part ! to account for single/double integral_kind, real/complex, and +/- imag part
END_DOC END_DOC
integer, intent(in) :: k,l, sze integer, intent(in) :: k,l, sze
complex*16, intent(out) :: out_val(sze) complex*16, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map,map2
integer :: i integer :: i
integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze) integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
real(integral_kind) :: tmp_re(sze),tmp_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 PROVIDE mo_two_e_integrals_in_map
if (k.eq.l) then ! real, call other function 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 do i=1,sze
out_val(i) = dcmplx(out_re(i),0.d0) out_val(i) = dcmplx(out_re(i),0.d0)
enddo enddo
@ -349,18 +347,18 @@ subroutine get_mo_two_e_integrals_coulomb_ii_periodic(k,l,sze,out_val,map)
endif endif
end 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 use map_module
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Returns multiple integrals <ij|ij> ! Returns multiple integrals <ij|ij>
! i*(1)j*(2) 1/r12 i(1)j(2) :: out_val(i) ! i*(1)j*(2) 1/r12 i(1)j(2) :: out_val(i)
! for j fixed. ! for j fixed.
! always in map1, always real ! always in map2, always real
END_DOC END_DOC
integer, intent(in) :: j, sze integer, intent(in) :: j, sze
double precision, intent(out) :: out_val(sze) double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map2
integer :: i integer :: i
integer(key_kind) :: hash(sze),hash_re(sze) integer(key_kind) :: hash(sze),hash_re(sze)
real(integral_kind) :: tmp_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 enddo
if (integral_kind == 8) then 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 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 ! Conversion to double complex
do i=1,sze do i=1,sze
out_val(i) = dble(tmp_re(i)) 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 END_DOC
integer, intent(in) :: k,l, sze integer, intent(in) :: k,l, sze
double precision, intent(out) :: out_val(sze) double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map,map2
integer :: i integer :: i
integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze) integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)
real(integral_kind) :: tmp_re(sze),tmp_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> ! Returns multiple integrals <ij|ji>
! i*(1)j*(2) 1/r12 j(1)i(2) :: out_val(i) ! i*(1)j*(2) 1/r12 j(1)i(2) :: out_val(i)
! for j fixed. ! for j fixed.
! always real, always in map2 (except when j==i, then in map1) ! always real, always in map2
END_DOC END_DOC
integer, intent(in) :: j, sze integer, intent(in) :: j, sze
double precision, intent(out) :: out_val(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 if (integral_kind == 8) then
call map_get_many(map2, hash_re, out_val, sze) call map_get_many(map2, hash_re, out_val, sze)
call map_get(map,hash_re(j), out_val(j))
else else
call map_get_many(map2, hash_re, tmp_val, sze) call map_get_many(map2, hash_re, tmp_val, sze)
call map_get(map, hash_re(j), tmp_val(j))
! Conversion to double precision ! Conversion to double precision
do i=1,sze do i=1,sze
out_val(i) = dble(tmp_val(i)) 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) maybe good idea to make map_get for two neighboring vals? (re/im parts)
mapping: mapping:
should change so that all of the real ints are in map2 changed so that all real ints (Jij, Kij, Jii) 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)) <ij|ij>, <ij|ji>, <ii|ii>
TODO: TODO: