mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-06 19:36:02 +02:00
62 lines
2.2 KiB
ReStructuredText
62 lines
2.2 KiB
ReStructuredText
CISD
|
|
====
|
|
|
|
This is a test directory which builds a CISD by setting the follwoing rules:
|
|
|
|
* The only generator determinant is the Hartee-Fock (single-reference method)
|
|
* All generated determinants are included in the wave function (no perturbative
|
|
selection)
|
|
|
|
These rules are set in the ``H_apply.irp.f`` file.
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES file.
|
|
|
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
|
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
|
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
|
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
|
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
|
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES file.
|
|
|
|
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L1>`_
|
|
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L143>`_
|
|
Undocumented
|
|
|
|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_sc2.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
|