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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-04 07:05:58 +02:00
qp2/src/determinants
Anthony Scemama 347e918a4a Add print_ci_vector in tools (#11)
* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver
2019-03-04 10:40:50 -06:00
..
connected_to_ref.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
create_excitations.irp.f bug fixed by peter 2019-02-18 15:11:17 +01:00
density_matrix.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
determinants_bitmasks.irp.f Initial commit 2019-01-25 11:39:31 +01:00
determinants.irp.f Fixed energies of non-expected s2 (#9) 2019-02-22 17:59:19 +01:00
energy.irp.f Initial commit 2019-01-25 11:39:31 +01:00
example.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
EZFIO.cfg Fixed energies of non-expected s2 (#9) 2019-02-22 17:59:19 +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 Initial commit 2019-01-25 11:39:31 +01:00
h_apply_zmq.template.f Initial commit 2019-01-25 11:39:31 +01:00
h_apply.irp.f Initial commit 2019-01-25 11:39:31 +01:00
h_apply.template.f Mono -> Single 2019-02-04 23:51:09 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
occ_pattern.irp.f Tuned pt2_F 2019-01-28 12:46:08 +01:00
psi_cas.irp.f Initial commit 2019-01-25 11:39:31 +01:00
psi_energy_mono_elec.irp.f Initial commit 2019-01-25 11:39:31 +01:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00
ref_bitmask.irp.f Initial commit 2019-01-25 11:39:31 +01:00
s2.irp.f Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
single_excitation_two_e.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
single_excitations.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
slater_rules_wee_mono.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
slater_rules.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
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
utils.irp.f Initial commit 2019-01-25 11:39:31 +01:00
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`.