PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

Changed symetric_fock_tc into symmetric_fock_tc

Browse Source
This commit is contained in:
Anthony Scemama 2024-05-02 16:22:01 +02:00
parent 1c2b737586
commit 425e7e4ee0
2 changed files with 11 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/local/tc_keywords/EZFIO.cfg
View File

@ -106,7 +106,7 @@ doc: If |true|, the MO basis is assumed to be bi-orthonormal
interface: ezfio,provider,ocaml
default: True
[symetric_fock_tc]
[symmetric_fock_tc]
type: logical
doc: If |true|, using F+F^t as Fock TC
interface: ezfio,provider,ocaml

4
plugins/local/tc_scf/fock_hermit.irp.f
View File

@ -44,7 +44,7 @@ BEGIN_PROVIDER [ double precision, grad_hermit]
BEGIN_DOC
! square of gradient of the energy
END_DOC
if(symetric_fock_tc)then
if(symmetric_fock_tc)then
grad_hermit = grad_hermit_average_tc_fock_mat
else
grad_hermit = grad_good_hermit_tc_fock_mat
@ -96,7 +96,7 @@ subroutine save_good_hermit_tc_eigvectors()
label = "Canonical"
output = .False.
if(symetric_fock_tc)then
if(symmetric_fock_tc)then
call mo_as_eigvectors_of_mo_matrix(hermit_average_tc_fock_mat, mo_num, mo_num, label, sign, output)
else
call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)