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tc provide problem solved

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This commit is contained in:
AbdAmmar 2023-04-01 22:05:34 +02:00
parent 6dbacb71b0
commit 8e031bfb46
2 changed files with 6 additions and 1 deletions
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2
src/tc_bi_ortho/tc_bi_ortho.irp.f
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@ -69,7 +69,7 @@ subroutine routine_diag()
print*,'' print*,''
print*,'******************************************************' print*,'******************************************************'
print*,'Excitation energies (au) (eV)' print*,'TC Excitation energies (au) (eV)'
do i = 2, N_states do i = 2, N_states
dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1) dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1)
print*, i, dE, dE/0.0367502d0 print*, i, dE, dE/0.0367502d0

5
src/tc_bi_ortho/tc_hmat.irp.f
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@ -12,6 +12,11 @@
double precision :: hmono,htwoe,hthree,htot double precision :: hmono,htwoe,hthree,htot
PROVIDE N_int PROVIDE N_int
i = 1
j = 1
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) & !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) &
!$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho) !$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
do i = 1, N_det do i = 1, N_det