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QuantumPackage/src/determinants
2020-01-13 14:14:01 +01:00
..
connected_to_ref.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
create_excitations.irp.f Update do_single_excitation 2019-06-17 19:21:01 +02:00
density_matrix.irp.f added general svd for new mo 2019-10-24 13:44:40 +02:00
determinants_bitmasks.irp.f Initial commit 2019-01-25 11:39:31 +01:00
determinants.irp.f Fix for save_for_qmcpack (#72) 2020-01-02 13:17:17 -06:00
energy.irp.f Initial commit 2019-01-25 11:39:31 +01:00
example.irp.f minor modifs 2019-10-21 17:32:38 +02:00
EZFIO.cfg New weights in selection 2020-01-07 15:48:37 +01:00
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_zmq.template.f Initial commit 2019-01-25 11:39:31 +01:00
h_apply.irp.f Merge alors 2019-10-24 13:56:53 +02:00
h_apply.template.f added check_sym 2019-04-26 17:31:15 +02:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
occ_pattern.irp.f Merge alors 2019-10-24 13:56:53 +02:00
prune_wf.irp.f Merge alors 2019-10-24 13:56:53 +02:00
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 Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
s2.irp.f Develop (#15) 2019-03-07 16:29:06 +01:00
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 added check_sym 2019-04-26 17:31:15 +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 Initial commit 2019-01-25 11:39:31 +01:00
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`.