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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-08 08:57:19 +02:00
qp2/src/determinants
2021-02-06 18:19:38 +01:00
..
configuration_CI_sigma_helpers.irp.f Removed some debug printing. #143. 2021-02-06 10:04:32 +01:00
configuration_CI_sigma_helpers.org Removed some debug printing. #143. 2021-02-06 10:04:32 +01:00
configurations.irp.f Changed determinant generation function for matching ordering. #143. 2021-02-06 18:19:38 +01:00
connected_to_ref.irp.f Global Replacement of 'occupation pattern' with 'configuration' 2020-12-22 00:55:14 +01:00
create_excitations.irp.f Added a function to get all single excitation on cfg and identify the type #143. 2021-02-01 08:53:24 +01:00
density_matrix.irp.f Added restoration of symmetry 2020-11-11 01:12:52 +01:00
determinants_bitmasks.irp.f Initial commit 2019-01-25 11:39:31 +01:00
determinants.irp.f Multi-state Exc_max 2020-12-22 00:27:09 +01:00
energy.irp.f Initial commit 2019-01-25 11:39:31 +01:00
example.irp.f cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
EZFIO.cfg Changed default weight_selection to 1 2020-09-03 16:16:16 +02:00
filter_connected.irp.f Initial commit 2019-01-25 11:39:31 +01:00
fock_diag.irp.f Initial commit 2019-01-25 11:39:31 +01:00
h_apply_nozmq.template.f removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
h_apply.irp.f Removed old ZMQ-PT2 routines 2020-02-26 09:48:31 +01:00
h_apply.template.f Minor changes 2020-12-15 23:46:19 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
prune_wf.irp.f Global Replacement of 'occupation pattern' with 'configuration' 2020-12-22 00:55:14 +01:00
psi_cas.irp.f removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
psi_energy_mono_elec.irp.f fixed h_core energy for multistate 2019-03-08 16:14:43 +01:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00
ref_bitmask.irp.f Sorted and uniqued REPLACE file 2020-02-26 09:52:48 +01:00
s2.irp.f remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
single_excitation_two_e.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
single_excitations.irp.f Optimizations 2019-11-18 20:06:05 +01:00
slater_rules_wee_mono.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
slater_rules.irp.f Update cache for travis 2020-08-07 19:32:36 +02:00
sort_dets_ab.irp.f Initial commit 2019-01-25 11:39:31 +01:00
spindeterminants.ezfio_config Initial commit 2019-01-25 11:39:31 +01:00
spindeterminants.irp.f Update cache for travis 2020-08-07 19:32:36 +02:00
two_e_density_matrix.irp.pouet added the RDMS 2019-06-27 18:23:28 +02:00
utils.irp.f Moved print_e_components 2019-06-05 16:17:53 +02:00
zmq.irp.f Initial commit 2019-01-25 11:39:31 +01:00

============
determinants
============

Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.

The main providers for this module are:

* :option:`determinants n_states`: number of states to be computed
* :c:data:`psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|.
* :c:data:`psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.

The main routines for this module are:

* :c:func:`i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
* :c:func:`i_H_j_s2`: computes the Hamiltonian and (|S^2|) matrix element between two arbitrary Slater determinants.
* :c:func:`i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.
* :c:func:`i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants.


For an example of how to use these routines and providers, take a look at :file:`example.irp.f`.