LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity

Add explicit dependence of psi_coef to psi_det for safety

Browse Source
This commit is contained in:
Anthony Scemama 2024-10-16 14:57:07 +02:00
parent f847686387
commit 6fed07bde6
1 changed files with 4 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/determinants/determinants.irp.f
View File

@ -187,6 +187,10 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
logical :: exists logical :: exists
character*(64) :: label character*(64) :: label
! Make psi_coef depend on psi_det explicitly to detect potential problems
! if psi_det changes and psi_coef is kept constant
PROVIDE psi_det
PROVIDE read_wf N_det mo_label ezfio_filename PROVIDE read_wf N_det mo_label ezfio_filename
psi_coef = 0.d0 psi_coef = 0.d0
do i=1,min(N_states,psi_det_size) do i=1,min(N_states,psi_det_size)