PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 21:03:49 +01:00
Code Releases Activity

minor change to complex integral maps

Browse Source
This commit is contained in:
Kevin Gasperich 2020-01-30 17:00:44 -06:00
parent 5f37d50f23
commit d7bc608820
1 changed files with 11 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
src/ao_two_e_ints/map_integrals.irp.f
View File

@ -364,18 +364,17 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
!
!
! for <ab|cd>, conditionals are [a<c, b<d, ac<bd]
! last three rows are real (ab==cd)
! last two rows are real (ab==cd)
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
! | | <ij|kl> | <ji|lk> | <kl|ij> | <lk|ji> | <kj|il> | <jk|li> | <il|kj> | <li|jk> |
! | NEW | <ij|kl> | <ji|lk> | <kl|ij> | <lk|ji> | <kj|il> | <jk|li> | <il|kj> | <li|jk> |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
! | | m1 | m1* | m2 | m2* |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
! | <ij|kl> | TTT | TTF | FFT | FFF | FTT | TFF | TFT | FTF |
! | <ij|il> | 0TT | T0F | 0FT | F0F | | | | |
! | <ij|kj> | T0T | 0TF | F0T | 0FF | | | | |
! | <ii|jj> | | | | | TT0 | | FF0 | |
! | <ii|jj> | TT0 | | FF0 | | FT0(r) | TF0(r) | | |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
! | <ji|ij> | FT0 | TF0 | | | | | | |
! | <ij|ij> | 00T | 00F | | | | | | |
! | <ii|ii> | 000 | | | | | | | |
! +---------+---------+---------+---------+---------+---------+---------+---------+---------+
@ -396,17 +395,21 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
idx = 2*idx-1
if (ij==kl) then !real, map1
if (ij==kl) then !real, J -> map1, K -> map2
sign=0.d0
use_map1=.True.
if (i==k) then
use_map1=.True.
else
use_map1=.False.
endif
else
if (ik.eq.jl) then
if (i.lt.k) then !TT0
sign=1.d0
use_map1=.False.
use_map1=.True.
else !FF0
sign=-1.d0
use_map1=.False.
use_map1=.True.
endif
else if (i.eq.k) then
if (j.lt.l) then !0T*