2014-05-13 13:57:58 +02:00
|
|
|
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>`_
|
2014-05-24 02:39:18 +02:00
|
|
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
2014-05-13 13:57:58 +02:00
|
|
|
* `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.
|
|
|
|
|
2014-05-24 02:39:18 +02:00
|
|
|
`fill_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L6>`_
|
2014-05-14 00:01:31 +02:00
|
|
|
Fill the H_apply buffer with determiants for CISD
|
|
|
|
|
2014-05-24 02:39:18 +02:00
|
|
|
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L43>`_
|
2014-05-14 00:01:31 +02:00
|
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
|
|
excitations (of the same symmetry).
|
|
|
|
|
2014-05-24 02:39:18 +02:00
|
|
|
`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
|
|
|
|
|
2014-05-24 03:29:35 +02:00
|
|
|
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L143>`_
|
|
|
|
Undocumented
|
2014-05-21 22:41:26 +02:00
|
|
|
|
2014-05-13 13:57:58 +02:00
|
|
|
|
|
|
|
|