LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-26 13:23:29 +01:00
Code Releases Activity

CAS-CI works

Browse Source
This commit is contained in:
Anthony Scemama 2019-06-24 15:37:09 +02:00
parent e0ea399001
commit 33f070ab04
2 changed files with 22 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
src/casscf/EZFIO.cfg Normal file
View File

@ -0,0 +1,13 @@
[energy]
type: double precision
doc: Calculated Selected |FCI| energy
interface: ezfio
size: (determinants.n_states)
[energy_pt2]
type: double precision
doc: Calculated |FCI| energy + |PT2|
interface: ezfio
size: (determinants.n_states)

9
src/casscf/save_energy.irp.f Normal file
View File

@ -0,0 +1,9 @@
subroutine save_energy(E,pt2)
implicit none
BEGIN_DOC
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E(N_states), pt2(N_states)
call ezfio_set_casscf_energy(E(1:N_states))
call ezfio_set_casscf_energy_pt2(E(1:N_states)+pt2(1:N_states))
end