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

Removed extra diagonalization

Browse Source
This commit is contained in:
Anthony Scemama 2018-10-02 23:03:44 +02:00
parent d2e3ed360c
commit d3c74ae300
1 changed files with 4 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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

@ -21,8 +21,10 @@ program fci_zmq
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
if (N_det < N_states) then
call diagonalize_CI
call save_wavefunction
endif
call ezfio_has_hartree_fock_energy(has)
if (has) then