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_run
qp_set_ddci qp_set_ddci
qp_set_mo_class qp_set_mo_class
Input_pseudo.ml
Input_integrals_bielec.ml
Input_hartree_fock.ml
Input_perturbation.ml
Input_determinants.ml Input_determinants.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml
Input_perturbation.ml
Input_properties.ml Input_properties.ml
Input_pseudo.ml
qp_edit.ml qp_edit.ml
qp_edit qp_edit
qp_edit.native qp_edit.native

4
plugins/CAS_SD/.gitignore vendored
View File

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

4
plugins/Full_CI/.gitignore vendored
View File

@ -26,7 +26,7 @@ MOGuess
Nuclei Nuclei
Hartree_Fock Hartree_Fock
Properties Properties
var_pt2_ratio
target_pt2 target_pt2
full_ci_no_skip full_ci_no_skip
full_ci 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 .. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script. .. 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 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 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 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 N_states lowest eigenvalues of the dressed CI matrix
@ -76,20 +76,20 @@ Documentation
Initial guess vectors are not necessarily orthonormal 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 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 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 Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix 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 ] [ Simple | MRCC ]
@ -131,7 +131,7 @@ Documentation
Assume N_int is already provided. 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 Dressed H with Delta_ij