LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 19:13:29 +01:00
Code Releases Activity

fixed stupid bug in purely parallel spin triple excitation term

Browse Source
This commit is contained in:
eginer 2023-09-14 19:55:41 +02:00
parent 14edfa839b
commit 73fc6078ca
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/tc_bi_ortho/h_mat_triple.irp.f
View File

@ -283,17 +283,17 @@ subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
if(degree_array(1) == 3)then if(degree_array(1) == 3)then
h1 = holes_array(1,1) h1 = holes_array(1,1)
h2 = holes_array(2,1) h2 = holes_array(2,1)
h3 = holes_array(1,1) h3 = holes_array(3,1)
p1 = particles_array(1,1) p1 = particles_array(1,1)
p2 = particles_array(2,1) p2 = particles_array(2,1)
p3 = particles_array(1,1) p3 = particles_array(3,1)
else else
h1 = holes_array(1,2) h1 = holes_array(1,2)
h2 = holes_array(2,2) h2 = holes_array(2,2)
h3 = holes_array(1,2) h3 = holes_array(3,2)
p1 = particles_array(1,2) p1 = particles_array(1,2)
p2 = particles_array(2,2) p2 = particles_array(2,2)
p3 = particles_array(1,2) p3 = particles_array(3,2)
endif endif
hthree = sym_3_e_int_from_6_idx_tensor(p3, p2, p1, h3, h2, h1) hthree = sym_3_e_int_from_6_idx_tensor(p3, p2, p1, h3, h2, h1)
else else