LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

Fixed bug with zero beta electrons

Browse Source
This commit is contained in:
Anthony Scemama 2019-02-20 11:24:38 +01:00
parent 667ad773f9
commit e347ea6303
1 changed files with 1 additions and 1 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

@ -11,7 +11,7 @@ END_PROVIDER
implicit none implicit none
logical, external :: testTeethBuilding logical, external :: testTeethBuilding
integer :: i,j integer :: i,j
pt2_n_tasks_max = elec_beta_num*elec_beta_num + elec_alpha_num*elec_beta_num - n_core_orb*2 pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2
pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000) pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max') call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')