9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 10:18:07 +01:00

Fixed bug with zero beta electrons

This commit is contained in:
Anthony Scemama 2019-02-20 11:24:38 +01:00
parent 667ad773f9
commit e347ea6303

View File

@ -11,7 +11,7 @@ END_PROVIDER
implicit none
logical, external :: testTeethBuilding
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)
call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')