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fixed bug in TC-VAR

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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
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7
src/tc_bi_ortho/tc_utils.irp.f
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@ -38,15 +38,16 @@ subroutine write_tc_var()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: hmono, htwoe, hthree, htot_1j, htot_j1
double precision :: SIGMA_TC
do k = 1, n_states
SIGMA_TC = 0.d0
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)
SIGMA_TC = SIGMA_TC + htot * htot
call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
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
print *, " state : ", k