LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Add truncate_wf in Determinants

Browse Source
This commit is contained in:
Anthony Scemama 2015-07-03 14:55:09 +02:00
parent cc744730db
commit 72dbdff2c6
4 changed files with 17 additions and 17 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
ocaml/.gitignore vendored
View File

@ -38,12 +38,12 @@ qp_print
qp_run
qp_set_ddci
qp_set_mo_class
Input_pseudo.ml
Input_integrals_bielec.ml
Input_hartree_fock.ml
Input_perturbation.ml
Input_determinants.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml
Input_perturbation.ml
Input_properties.ml
Input_pseudo.ml
qp_edit.ml
qp_edit
qp_edit.native

2
plugins/CAS_SD/.gitignore vendored
View File

@ -26,5 +26,5 @@ MOGuess
Nuclei
Hartree_Fock
Properties
cas_sd_selected
cas_sd
cas_sd_selected

2
plugins/Full_CI/.gitignore vendored
View File

@ -26,7 +26,7 @@ MOGuess
Nuclei
Hartree_Fock
Properties
var_pt2_ratio
target_pt2
full_ci_no_skip
full_ci
var_pt2_ratio

18
plugins/MRCC/README.rst
View File

@ -20,19 +20,19 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L95>`_
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L93>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L96>`_
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L94>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L94>`_
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L92>`_
Eigenvectors/values of the CI matrix
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L161>`_
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L159>`_
N_states lowest eigenvalues of the dressed CI matrix
@ -76,20 +76,20 @@ Documentation
Initial guess vectors are not necessarily orthonormal
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L49>`_
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L47>`_
Dressing matrix in N_det basis
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L40>`_
`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L38>`_
Dressing matrix in SD basis
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L176>`_
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L174>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L32>`_
`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L30>`_
[ Simple | MRCC ]
@ -131,7 +131,7 @@ Documentation
Assume N_int is already provided.
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L79>`_
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L77>`_
Dressed H with Delta_ij