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 bug in TC-VAR

Browse Source
This commit is contained in:
Abdallah Ammar 2023-06-02 20:19:25 +02:00
parent 86b4845412
commit 107cc3f2fb
1 changed files with 4 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
src/tc_bi_ortho/tc_utils.irp.f
View File

@ -38,15 +38,16 @@ subroutine write_tc_var()
implicit none implicit none
integer :: i, j, k integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot double precision :: hmono, htwoe, hthree, htot_1j, htot_j1
double precision :: SIGMA_TC double precision :: SIGMA_TC
do k = 1, n_states do k = 1, n_states
SIGMA_TC = 0.d0 SIGMA_TC = 0.d0
do j = 2, N_det do j = 2, N_det
call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot) call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
SIGMA_TC = SIGMA_TC + htot * htot call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1)
SIGMA_TC = SIGMA_TC + htot_1j * htot_j1
enddo enddo
print *, " state : ", k print *, " state : ", k