mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
Changed symetric_fock_tc into symmetric_fock_tc
Some checks failed
continuous-integration/drone/push Build is failing
Some checks failed
continuous-integration/drone/push Build is failing
This commit is contained in:
parent
1c2b737586
commit
425e7e4ee0
@ -106,7 +106,7 @@ doc: If |true|, the MO basis is assumed to be bi-orthonormal
|
|||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: True
|
default: True
|
||||||
|
|
||||||
[symetric_fock_tc]
|
[symmetric_fock_tc]
|
||||||
type: logical
|
type: logical
|
||||||
doc: If |true|, using F+F^t as Fock TC
|
doc: If |true|, using F+F^t as Fock TC
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
|
@ -44,7 +44,7 @@ BEGIN_PROVIDER [ double precision, grad_hermit]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! square of gradient of the energy
|
! square of gradient of the energy
|
||||||
END_DOC
|
END_DOC
|
||||||
if(symetric_fock_tc)then
|
if(symmetric_fock_tc)then
|
||||||
grad_hermit = grad_hermit_average_tc_fock_mat
|
grad_hermit = grad_hermit_average_tc_fock_mat
|
||||||
else
|
else
|
||||||
grad_hermit = grad_good_hermit_tc_fock_mat
|
grad_hermit = grad_good_hermit_tc_fock_mat
|
||||||
@ -96,7 +96,7 @@ subroutine save_good_hermit_tc_eigvectors()
|
|||||||
label = "Canonical"
|
label = "Canonical"
|
||||||
output = .False.
|
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)
|
call mo_as_eigvectors_of_mo_matrix(hermit_average_tc_fock_mat, mo_num, mo_num, label, sign, output)
|
||||||
else
|
else
|
||||||
call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)
|
call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)
|
||||||
|
Loading…
Reference in New Issue
Block a user