LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Code Issues Releases Wiki Activity

minor change

Browse Source
This commit is contained in:
Anthony Scemama 2018-06-09 14:35:33 +02:00
parent b27b2701cf
commit 52eb8e996a
1 changed files with 3 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
View File

@ -25,8 +25,9 @@ subroutine run
E_CI_before = psi_energy(1) + nuclear_repulsion E_CI_before = psi_energy(1) + nuclear_repulsion
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 1.d0 threshold_generators = 1.d0
relative_error = 1.d-3 relative_error=PT2_relative_error
absolute_error = 1.d-5 absolute_error=PT2_absolute_error
call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt) call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
print *, 'Final step' print *, 'Final step'
print *, 'N_det = ', N_det print *, 'N_det = ', N_det