PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-19 04:22:32 +01:00
Code Releases Activity

Bug in molden + bug in print

Browse Source
This commit is contained in:
Anthony Scemama 2022-01-04 12:53:34 +01:00
parent 2a98378fca
commit bc71a23ffb
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -131,7 +131,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii selection_weight pseudo_sym PROVIDE psi_det_hii selection_weight pseudo_sym
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max PROVIDE list_act list_inact list_core list_virt list_del seniority_max
PROVIDE excitation_beta_max excitation_alpha_max excitation_max PROVIDE excitation_beta_max excitation_alpha_max excitation_max
if (h0_type == 'CFG') then if (h0_type == 'CFG') then

2
src/tools/molden.irp.f
View File

@ -52,8 +52,8 @@ program molden
l += 1 l += 1
if (l > ao_num) exit if (l > ao_num) exit
enddo enddo
write(i_unit_output,*)''
enddo enddo
write(i_unit_output,*)''
enddo enddo