LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-12 05:58:24 +01:00
Code Issues Releases Wiki Activity

Increased number of fragments

Browse Source
This commit is contained in:
Anthony Scemama 2018-06-06 10:47:51 +02:00
parent 9f127c40a7
commit c8ee603667
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -5,7 +5,7 @@ BEGIN_PROVIDER [ integer, fragment_count ]
BEGIN_DOC BEGIN_DOC
! Number of fragments for the deterministic part ! Number of fragments for the deterministic part
END_DOC END_DOC
fragment_count = (elec_alpha_num-n_core_orb)**2 fragment_count = (elec_alpha_num-n_core_orb)*mo_tot_num
END_PROVIDER END_PROVIDER