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<li>
<a title="Documentation" href="https://quantum-package-scemamamaster.readthedocs.io/">Documentation</a>
<a title="Documentation" href="https://quantumpackage.github.io/qp2/doc/index">Documentation</a>
</li>

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<li>
<a title="Documentation" href="https://quantum-package-scemamamaster.readthedocs.io/">Documentation</a>
<a title="Documentation" href="https://quantumpackage.github.io/qp2/doc/index">Documentation</a>
</li>

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Benchmarks
==========
The determinant selection, MR-PT2 and diagonalization are parallelized with
distributed parallelism. Benchmarks for the [NH2-CH-NH2]+ molecule in the
aug-cc-pVDZ basis set are presented with up to 50 nodes (1800 cores) on
CALMIP's `Olympe`_ supercomputer, and 200 nodes (9600 cores) on GENCI's
`Irene`_ supercomputer. This represents an active space of 18 electrons
in 111 MOs.
- Nodes of Olympe have two Skylake sockets, 2x18 cores @ 2.3GHz.
- Nodes of Irene have two Skylake sockets, 2x24 cores @ 2.7GHz.
Convergence of the energy
-------------------------
.. figure:: /_static/cn3_energy.png
:alt: Convergence of the energy.
Convergence of the variational energy, with and without the PT2 correction.
Both energies converge to the (frozen core) FCI energy.
The plot is displayed for the ground state and for the 1st excited state.
Variational energy
^^^^^^^^^^^^^^^^^^
================ ================ ================ ===============
Number of dets Ground state Excited state Excitation (eV)
================ ================ ================ ===============
7 -149.489 186 -149.207 354 7.67
123 -149.536 265 -149.261 860 7.47
3 083 -149.685 606 -149.404 450 7.65
29 409 -149.826 151 -149.547 275 7.59
168 595 -149.900 352 -149.626 058 7.46
1 322 537 -149.946 655 -149.675 032 7.39
8 495 334 -149.972 032 -149.704 145 7.29
9 356 952 -149.973 375 -149.706 822 7.25
42 779 636 -149.987 370 -149.721 470 7.24
186 978 487 -149.998 582 -149.733 039 7.23
================ ================ ================ ===============
Variational energy + PT2 correction
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
================ ================ ================ ===============
Number of dets Ground state Excited state Excitation (eV)
================ ================ ================ ===============
7 -150.161 107 -149.904 883 6.97
123 -150.116 958 -149.849 465 7.28
3 083 -150.043 5(2) -149.780 8(2) 7.15
29 409 -150.022 2(2) -149.758 3(2) 7.18
168 595 -150.019 9(1) -149.754 5(1) 7.22
1 322 537 -150.017 89(7) -149.752 55(7) 7.22
8 495 334 -150.015 97(4) -149.750 87(5) 7.21
9 356 952 -150.015 89(3) -149.750 66(3) 7.22
42 959 496 -150.016 75(2) -149.751 88(2) 7.21
186 978 487 -150.017 51(2) -149.752 90(2) 7.20
================ ================ ================ ===============
Davidson's diagonalization
--------------------------
We present the parallel speedup curve, and the wall-clock time in seconds
required to compute one iteration for two wave functions measured on Olympe
and Irene.
.. figure:: /_static/speedup_davidson.png
:alt: Parallel speedup of Davidson's diagonalization.
Parallel speedup of Davidson's diagonalization measured on Olympe and Irene.
Olympe
^^^^^^
======================= ====================== =======================
Number of 36-core Nodes 9 356 952 determinants 42 959 496 determinants
======================= ====================== =======================
1 775.55 11 198.70
5 169.88 2 288.58
10 93.22 1 213.95
20 56.86 626.41
30 43.76 445.65
40 36.18 350.25
50 33.67 295.25
======================= ====================== =======================
Irene
^^^^^
======================= ====================== =======================
Number of 48-core Nodes 9 356 952 determinants 42 959 496 determinants
======================= ====================== =======================
1 572.98 9 154.30 *
10 72.55 922.07
25 38.88 412.34
50 27.95 241.35
75 27.54 183.63
100 27.86 165.68
150 28.14 134.05
200 27.77 134.64
======================= ====================== =======================
PT2 correction
--------------
We present the parallel speedup curve, and the wall-clock time in seconds
required to compute the PT2 correction for two wave functions measured on
Olympe and Irene.
.. figure:: /_static/speedup_pt2.png
:alt: Parallel speedup of the PT2 computation of the ground state.
Parallel speedup of the PT2 computation of the ground state measured
on Olympe and Irene.
Olympe
^^^^^^
======================= ====================== =======================
Number of 36-core Nodes Ground state (9.3M) Excited state (9.3M)
======================= ====================== =======================
1 7 883.74 9 829.19
5 1 629.06 2 022.36
10 832.89 1 029.91
20 440.76 537.37
30 303.31 378.69
40 246.12 296.31
50 201.84 241.55
======================= ====================== =======================
Irene
^^^^^
======================= ====================== ======================= ====================== =======================
Number of 48-core Nodes Ground state (9.3M) Excited state (9.3M) Ground state (42.9M) Excited state (42.9M)
======================= ====================== ======================= ====================== =======================
1 4 935.81 6 152.29 24 586.62 37 440.59
10 525.95 652.23 2 458.66 3 086.19
25 237.47 286.06 1 041.69 1 295.43
50 144.39 174.12 588.35 724.25
75 109.13 129.17 446.74 537.59
100 100.75 103.43 367.21 450.32
150 82.04 91.77 298.63 358.25
200 75.62 85.25 268.96 312.23
======================= ====================== ======================= ====================== =======================

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============
Contributors
============
The |qp| is maintained by
Anthony Scemama
| `Laboratoire de Chimie et Physique Quantiques <http://www.lcpq.ups-tlse.fr/>`_,
| CNRS - Université Paul Sabatier
| Toulouse, France
| scemama@irsamc.ups-tlse.fr
Emmanuel Giner
| `Laboratoire de Chimie Theorique <http://www.lct.jussieu.fr/>`_
| CNRS - Sorbonne Université
| Paris, France
| emmanuel.giner@lct.jussieu.fr
Thomas Applencourt
| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
| Argonne, USA
| tapplencourt@anl.gov
The following people have contributed (by alphabetical order):
* Anouar Benali
* Chandler Bennet
* Michel Caffarel
* Grégoire David
* Madeline Galbraith
* Yann Garniron
* Kevin Gasperich
* Pierre-François Loos
* Barry Moore
* Julien Paquier
* Barthélémy Pradines
* Lorenzo Tenti
* Julien Toulouse
* Mikaël Véril
If you have contributed and don't appear in this list, please modify this file
and submit a pull request.

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License
=======
.. include:: LICENSE
:literal:

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Some research made with the |qp|
================================
.. bibliography:: /research.bib
:style: unsrt
:all:

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.. Quantum Package documentation master file, created by
sphinx-quickstart on Thu Oct 18 11:53:23 2018.
You can adapt this file completely to your liking, but it should at least
contain the root `toctree` directive.
.. include:: intro/intro.rst
.. toctree::
:maxdepth: 1
:caption: Introduction
:hidden:
intro/install
intro/selected_ci
.. toctree::
:maxdepth: 1
:caption: User's guide
:glob:
:hidden:
users_guide/quickstart
users_guide/interfaces
users_guide/excited_states
users_guide/natural_orbitals
users_guide/printing
users_guide/plugins
users_guide/qp_plugins
users_guide/index
.. toctree::
:maxdepth: 1
:caption: Programmer's guide
:hidden:
programmers_guide/programming
programmers_guide/ezfio
/programmers_guide/plugins
programmers_guide/index
programmers_guide/plugins
.. toctree::
:maxdepth: 1
:caption: Appendix
:hidden:
appendix/benchmarks
appendix/research
appendix/license
appendix/contributors

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.. include:: ../../../INSTALL.rst

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========
The |qp|
========
.. image:: /_static/qp2.png
:align: center
:width: 200px
:alt: Quantum Package
What it is
==========
The |qp| is an open-source **programming environment** for quantum chemistry.
It has been built from the **developper** point of view in order to help
the design of new quantum chemistry methods,
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
From the **user** point of view, the |qp| proposes a stand-alone path
to use optimized selected configuration interaction |sCI| based on the
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`).
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
The main goal is the development of selected configuration interaction |sCI|
methods and multi-reference perturbation theory |MRPT| in the
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
The determinant-driven framework allows the programmer to include any arbitrary set of
determinants in the variational space, and thus gives a complete freedom in the methodological
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
All the programs are developed with the `IRPF90`_ code generator, which considerably simplifies
the collaborative development, and the development of new features.
What it is not
==============
The |qp| is *not* a general purpose quantum chemistry program.
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
Therefore, beside the use of the programs of the core modules, the users of the |qp| should develop their own programs.
The |qp| has been designed specifically for |sCI|, so all the
algorithms which are programmed are not adapted to run SCF or DFT calculations
on thousands of atoms. Currently, the systems targeted have less than 600
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
The |qp| is *not* a massive production code. For conventional
methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
existing standard production codes which are designed to make these methods run
fast. Again, the role of the |qp| is to make life simple for the
developer. Once a new method is developed and tested, the developer is encouraged
to consider re-expressing it with an integral-driven formulation, and to
implement the new method in open-source production codes, such as `NWChem`_
or |GAMESS|.
A few examples of applications
==============================
Multiple programs were developed with the |qp|, such as:
- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI) :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018`
- Hybrid stochastic/deterministic MR-PT2 :cite:`Garniron_2017.2,Loos_2018`
- Orbital optimization for open-shell systems :cite:`Giner2016Mar,Giner_2017.3`
- CIS, CISD, MP2
- Selected CISD
- Jeziorsky-Monkhorst MR-PT2 :cite:`Giner_2017`
- Effective Hamiltonian for variational MR wave functions :cite:`Giner_2017.2`
- Selected CAS+SD
- Selected difference-dedicated CI (DD-CI)
- Multi-Reference Coupled Cluster (MR-CCSD) :cite:`Giner_2016,Garniron_2017`
- Shifted-Bk with CIPSI :cite:`Garniron_2018`
- CIPSI with range-separated DFT (plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_)
- DFT for basis set corrections :cite:`Giner_2018`
All these programs can generate ground and excited states, and spin pure wave
functions (eigenstates of |S^2|).

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Selected Configuration Interaction
==================================
.. default-role:: cite
These methods rely on the same principle as the usual |CI| approaches, except
that determinants aren't chosen *a priori* based on an occupation or
excitation criterion, but selected *on the fly* among the entire set of
determinants based on their estimated contribution to the |FCI| wave function.
It has been noticed long ago that, even inside a predefined subspace of
determinants, only a small number significantly contributes to the wave
function. `Bytautas_2009,Anderson_2018` Therefore, an *on the fly*
selection of determinants is a rather natural idea that has been proposed
in the late 60's by Bender and Davidson `Bender_1969` as well as Whitten
and Hackmeyer. `Whitten_1969`
The approach we are using in the |qp| is based on |CIPSI| developed by Huron,
Rancurel and Malrieu, `Huron_1973` that iteratively selects *external*
determinants (determinants which are not present in the variational space)
using a perturbative criterion.
There is however a computational downside. In *a priori* selected
methods, the rule by which determinants are selected is known *a
priori*, and therefore, one can map a particular determinant to some row or
column index. `Knowles_1984` As a consequence, it can be systematically
determined to which matrix element of :math:`\hat H` a two-electron integral
contributes. This allows for the implementation of so-called
*integral-driven* methods, that work essentially by iterating over
integrals and are very fast.
On the contrary, in selected methods an explicit list of determinants has to be
kept, and there is no immediate way to know whether a determinant has been
selected, or what its index is in the list. Consequently, a
*determinant-driven* approach will be used, in which the loops run over
determinants rather than integrals. This can be a lot more computationally
expensive since the number of determinants is typically much larger than the
number of integrals.
What makes *determinant-driven* approaches possible here is:
- the fact that selected |CI| methods will keep the number of determinants small
enough, orders of magnitude smaller than in *a priori* selected methods for
wave functions with equal energies,
- an efficient way to compare determinants in order to extract the
corresponding excitation operators `Scemama_2013`,
- an intense filtering of the internal space to avoid as much as possible
determinant comparisons of disconnected determinants,
- a fast retrieval of the corresponding two-electron integrals in memory.
Simple Algorithm
----------------
.. default-role:: math
.. |SetDI| replace:: `\{|D_I\rangle\}^{(n)}`
.. |Psi_n| replace:: `|\Psi^{(n)}\rangle`
.. |H| replace:: `\hat H`
.. |kalpha| replace:: `|\alpha\rangle`
.. |kalpha_star| replace:: `\{ |\alpha \rangle \}_\star ^{(n)}`
.. |ealpha| replace:: `e_\alpha`
.. |EPT| replace:: `E_\text{PT2}`
The variational wave function |Psi_n| is defined over a set of determinants
|SetDI| in which we diagonalize |H|.
.. math::
|\Psi^{(n)}\rangle = \sum_{I} c_I^{(n)} |D_I\rangle
The determinants in |SetDI| will be characterized as **internal**.
#. For all **external** determinants |kalpha| `\notin` |SetDI|, compute the
Epstein-Nesbet second-order perturbative contribution to the energy
.. math::
e_\alpha = \frac{ \langle \Psi^{(n)}| {\hat H} | \alpha \rangle^2 }{E^{(n)} - \langle \alpha | {\hat H} | \alpha \rangle }.
`E^{(n)}` is the variational energy of the wave function at the current
iteration. Note that another perturbation theory could be used to estimate
|ealpha|.
#. An estimate of the total missing correlation energy can be computed
by summing all the |ealpha| contributions
.. math::
E_\text{PT2} & = \sum_{\alpha} e_\alpha \\
E_\text{FCI} & \approx E + E_\text{PT2}
#. |kalpha_star|, the subset of determinants |kalpha| with the largest
contributions |ealpha|, is added to the variational space
.. math::
\{ |D_I \rangle \}^{(n+1)} = \{|D_I\rangle\}^{(n)} \cup \{ |\alpha\rangle \}_\star^{(n)}
#. Go to iteration n+1, or exit on some criterion (number of determinants in
the wave function, low |EPT|, ...).
Of course, such a procedure can be applied on any state and therefore can allow to treat both ground and excited states.
Stochastic approximations for the selection and the computation of |EPT|
------------------------------------------------------------------------
The simple algorithm would be too slow to make calculations possible. Instead,
the |QP| uses a stochastic algorithm :cite:`Garniron_2017.2` in order to compute
efficiently the |EPT| and to select on-the-fly the best Slater determinants.
In such a way, the selection step introduces no extra cost with respect to the |EPT| calculation and the |EPT|
itself is unbiased but associated with a statistical error bar rapidly converging.
Deterministic approximations for the selection
----------------------------------------------
The following description was used in a previous version of the |CIPSI| algorithm
which was less efficient. Nonetheless, it introduces the notions of **generator** and **selector** determinants
which are much more general than the |CIPSI| algorithm that targets the |FCI| and can be used to realize virtually
**any kind of CI in a selected way**.
We define **generator** determinants, as determinants of the internal space
from which the |kalpha| are generated.
We then define **selector** determinants, a truncated wave function
used in the computation of |ealpha|.
For calculations in the |FCI| space, the determinants are sorted by decreasing
`|c_I|^2`, and thresholds are used on the squared norm of the wave function.
The default is to use :option:`determinants threshold_generators` = 0.99 for
the generators, and :option:`determinants threshold_selectors` = 0.999 for the
selectors.
This is nothing but the 3-class |CIPSI| approximation to accelerate the selection,
:cite:`Evangelisti_1983` where instead of generating all possible |kalpha|,
we only generate a subset which are likely to be selected.
The computation of |EPT| using a truncated wave function is biased,
so if an accurate estimate of the |FCI| energy is desired, it is preferable
to recompute |EPT| with the hybrid deterministic/stochastic algorithm
:cite:`Garniron_2017b` which is unbiased (this is the default).
Modifying the selection space
-----------------------------
By changing the definition of generators, and the rules for the generation of
the |kalpha|, it is easy to define selected variants of traditional |CI| methods.
For example, if one defines the |HF| determinant as the only generator,
one will produce a selected |CISD|. If one also changes the rules for the generation
to generate only the double excitations, one will have a selected |CID|.
The generators can also be chosen as determinants belonging to a |CAS|. If the
rules allow only for excitations inside the |CAS|, we obtain a selected
|CAS| |CI|. If the rules allow for excitations in the |FCI| space, we obtain
a selected |CAS-SD|. And if one add the rule to prevent for doing double
excitations with two holes and two particles outside of the active space, one
obtains a selected |DDCI| method.
All such things can be done very easily when programming the |qp|.
-----------------------------------
.. bibliography:: selected.bib
:style: unsrt
:labelprefix: A

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.. _module_ao_two_e_erf_ints:
.. program:: ao_two_e_erf_ints
.. default-role:: option
======================
ao_two_e_erf_ints
======================
Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`utils/map_module.f90`.
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
To fetch an |AO| integral, use the
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
The conventions are:
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
EZFIO parameters
----------------
.. option:: io_ao_two_e_integrals_erf
Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
Default: None
.. option:: mu_erf
cutting of the interaction in the range separated model
Default: 0.5
Providers
---------
.. c:var:: ao_integrals_erf_cache
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: ao_integrals_erf_cache (0:64*64*64*64)
Cache of |AO| integrals for fast access
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_cache_min`
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_two_e_integrals_erf_in_map`
.. c:var:: ao_integrals_erf_cache_max
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
integer :: ao_integrals_erf_cache_min
integer :: ao_integrals_erf_cache_max
Min and max values of the AOs for which the integrals are in the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_cache`
.. c:var:: ao_integrals_erf_cache_min
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
integer :: ao_integrals_erf_cache_min
integer :: ao_integrals_erf_cache_max
Min and max values of the AOs for which the integrals are in the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_cache`
.. c:var:: ao_integrals_erf_map
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
type(map_type) :: ao_integrals_erf_map
|AO| integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_cache`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_int_erf_jj_from_ao`
.. c:var:: ao_two_e_integral_erf_schwartz
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
.. code:: fortran
double precision, allocatable :: ao_two_e_integral_erf_schwartz (ao_num,ao_num)
Needed to compute Schwartz inequalities
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_int_erf_jj_from_ao`
.. c:var:: ao_two_e_integrals_erf_in_map
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
.. code:: fortran
logical :: ao_two_e_integrals_erf_in_map
Map of Atomic integrals
i(r1) j(r2) 1/r12 k(r1) l(r2)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ezfio_filename`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`n_pt_max_integrals`
* :c:data:`nproc`
* :c:data:`nucl_coord`
* :c:data:`read_ao_two_e_integrals_erf`
* :c:data:`zmq_context`
* :c:data:`zmq_socket_pull_tcp_address`
* :c:data:`zmq_state`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_cache`
* :c:data:`mo_two_e_int_erf_jj_from_ao`
* :c:data:`mo_two_e_integrals_erf_in_map`
.. c:function:: general_primitive_integral_erf:
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
.. code:: fortran
double precision function general_primitive_integral_erf(dim, &
P_new,P_center,fact_p,p,p_inv,iorder_p, &
Q_new,Q_center,fact_q,q,q_inv,iorder_q)
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
Needs:
.. hlist::
:columns: 3
* :c:data:`mu_erf`
Calls:
.. hlist::
:columns: 3
* :c:func:`add_poly_multiply`
* :c:func:`give_polynom_mult_center_x`
* :c:func:`multiply_poly`
Subroutines / functions
-----------------------
.. c:function:: ao_two_e_integral_erf:
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
.. code:: fortran
double precision function ao_two_e_integral_erf(i,j,k,l)
integral of the AO basis <ik|jl> or (ij|kl)
i(r1) j(r1) 1/r12 k(r2) l(r2)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_nucl`
* :c:data:`nucl_coord`
Calls:
.. hlist::
:columns: 3
* :c:func:`give_explicit_poly_and_gaussian`
.. c:function:: ao_two_e_integral_schwartz_accel_erf:
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
.. code:: fortran
double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
integral of the AO basis <ik|jl> or (ij|kl)
i(r1) j(r1) 1/r12 k(r2) l(r2)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_nucl`
* :c:data:`nucl_coord`
Calls:
.. hlist::
:columns: 3
* :c:func:`give_explicit_poly_and_gaussian`
.. c:function:: ao_two_e_integrals_erf_in_map_collector:
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
.. code:: fortran
subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
Collects results from the AO integral calculation
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_num`
Called by:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`end_zmq_to_qp_run_socket`
* :c:func:`insert_into_ao_integrals_erf_map`
.. c:function:: ao_two_e_integrals_erf_in_map_slave:
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
.. code:: fortran
subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc)
Computes a buffer of integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
Calls:
.. hlist::
:columns: 3
* :c:func:`compute_ao_integrals_erf_jl`
* :c:func:`end_zmq_push_socket`
* :c:func:`end_zmq_to_qp_run_socket`
* :c:func:`push_integrals`
.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc:
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
.. code:: fortran
subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i)
Computes a buffer of integrals. i is the ID of the current thread.
Called by:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp:
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
.. code:: fortran
subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i)
Computes a buffer of integrals. i is the ID of the current thread.
Calls:
.. hlist::
:columns: 3
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
.. c:function:: clear_ao_erf_map:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine clear_ao_erf_map
Frees the memory of the |AO| map
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_deinit`
.. c:function:: compute_ao_integrals_erf_jl:
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
.. code:: fortran
subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
Parallel client for AO integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_overlap_abs`
* :c:data:`ao_num`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integral_erf_schwartz`
Called by:
.. hlist::
:columns: 3
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
Calls:
.. hlist::
:columns: 3
* :c:func:`two_e_integrals_index`
.. c:function:: compute_ao_two_e_integrals_erf:
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
.. code:: fortran
subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
Compute AO 1/r12 integrals for all i and fixed j,k,l
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_overlap_abs`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_erf_schwartz`
Called by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_int_erf_jj_from_ao`
.. c:function:: dump_ao_integrals_erf:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine dump_ao_integrals_erf(filename)
Save to disk the |AO| erf integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_work_empty`
.. c:function:: eri_erf:
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
.. code:: fortran
double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
Needs:
.. hlist::
:columns: 3
* :c:data:`mu_erf`
Calls:
.. hlist::
:columns: 3
* :c:func:`integrale_new_erf`
.. c:function:: get_ao_erf_map_size:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
function get_ao_erf_map_size()
Returns the number of elements in the |AO| map
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
.. c:function:: get_ao_two_e_integral_erf:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
Gets one |AO| two-electron integral from the |AO| map
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_cache_min`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_integrals_erf_cache`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get`
* :c:func:`two_e_integrals_index`
.. c:function:: get_ao_two_e_integrals_erf:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
Gets multiple |AO| two-electron integral from the |AO| map .
All i are retrieved for j,k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integrals_erf_in_map`
Called by:
.. hlist::
:columns: 3
* :c:func:`add_integrals_to_map_erf`
.. c:function:: get_ao_two_e_integrals_erf_non_zero:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
Gets multiple |AO| two-electron integrals from the |AO| map .
All non-zero i are retrieved for j,k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
Called by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_int_erf_jj_from_ao`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get`
* :c:func:`two_e_integrals_index`
.. c:function:: insert_into_ao_integrals_erf_map:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
Create new entry into |AO| map
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
Called by:
.. hlist::
:columns: 3
* :c:func:`ao_two_e_integrals_erf_in_map_collector`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_append`
.. c:function:: integrale_new_erf:
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
.. code:: fortran
subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
calculate the integral of the polynom ::
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
between ( 0 ; 1)
Needs:
.. hlist::
:columns: 3
* :c:data:`mu_erf`
* :c:data:`n_pt_max_integrals`
* :c:data:`gauleg_t2`
Called by:
.. hlist::
:columns: 3
* :c:func:`eri_erf`
Calls:
.. hlist::
:columns: 3
* :c:func:`i_x1_new`
.. c:function:: load_ao_integrals_erf:
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
.. code:: fortran
integer function load_ao_integrals_erf(filename)
Read from disk the |AO| erf integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`cache_map_reallocate`
* :c:func:`map_deinit`
* :c:func:`map_sort`
.. c:function:: save_erf_two_e_integrals_ao:
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
.. code:: fortran
subroutine save_erf_two_e_integrals_ao
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ezfio_filename`
* :c:data:`ao_two_e_integrals_erf_in_map`
Called by:
.. hlist::
:columns: 3
* :c:func:`routine`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf`
* :c:func:`ezfio_set_work_empty`
* :c:func:`map_save_to_disk`
.. c:function:: save_erf_two_e_ints_ao_into_ints_ao:
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
.. code:: fortran
subroutine save_erf_two_e_ints_ao_into_ints_ao
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ezfio_filename`
* :c:data:`ao_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_ao_two_e_ints_io_ao_two_e_integrals`
* :c:func:`ezfio_set_work_empty`
* :c:func:`map_save_to_disk`

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.. _module_aux_quantities:
.. program:: aux_quantities
.. default-role:: option
==============
aux_quantities
==============
This module contains some global variables (such as densities and energies)
which are stored in the EZFIO folder in a different place than determinants.
This is used in practice to store density matrices which can be obtained from
any methods, as long as they are stored in the same MO basis which is used for
the calculations. In |RSDFT| calculations, this can be done to perform damping
on the density in order to speed up convergence.
The main providers of that module are:
* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the
one-body alpha and beta densities which are necessary read from the EZFIO
folder.
Thanks to these providers you can use any density matrix that does not
necessary corresponds to that of the current wave function.
EZFIO parameters
----------------
.. option:: data_energy_var
Variational energy computed with the wave function
.. option:: data_energy_proj
Projected energy computed with the wave function
.. option:: data_one_e_dm_alpha_mo
Alpha one body density matrix on the |MO| basis computed with the wave function
.. option:: data_one_e_dm_beta_mo
Beta one body density matrix on the |MO| basis computed with the wave function

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.. _module_becke_numerical_grid:
.. program:: becke_numerical_grid
.. default-role:: option
====================
becke_numerical_grid
====================
This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
a certain number of radial and angular points. No pruning is done on the angular part of the grid.
The main keyword for that module is:
* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.
The main providers of that module are:
* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.
* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary.
* `final_grid_points` which are the (x,y,z) coordinates of the grid points.
* `final_weight_at_r_vector` which are the weights at each grid point
For a simple example of how to use the grid, see :file:`example.irp.f`.
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
See next section for explanations and citation policies.
.. code-block:: text
This subroutine is part of a set of subroutines that generate
Lebedev grids [1-6] for integration on a sphere. The original
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
translated into fortran by Dr. Christoph van Wuellen.
This subroutine was translated using a C to fortran77 conversion
tool written by Dr. Christoph van Wuellen.
Users of this code are asked to include reference [1] in their
publications, and in the user- and programmers-manuals
describing their codes.
This code was distributed through CCL (http://www.ccl.net/).
[1] V.I. Lebedev, and D.N. Laikov
"A quadrature formula for the sphere of the 131st
algebraic order of accuracy"
Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
[2] V.I. Lebedev
"A quadrature formula for the sphere of 59th algebraic
order of accuracy"
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
[3] V.I. Lebedev, and A.L. Skorokhodov
"Quadrature formulas of orders 41, 47, and 53 for the sphere"
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
[4] V.I. Lebedev
"Spherical quadrature formulas exact to orders 25-29"
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
[5] V.I. Lebedev
"Quadratures on a sphere"
Computational Mathematics and Mathematical Physics, Vol. 16,
1976, pp. 10-24.
[6] V.I. Lebedev
"Values of the nodes and weights of ninth to seventeenth
order Gauss-Markov quadrature formulae invariant under the
octahedron group with inversion"
Computational Mathematics and Mathematical Physics, Vol. 15,
1975, pp. 44-51.
EZFIO parameters
----------------
.. option:: grid_type_sgn
Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
Default: 2
Providers
---------
.. c:var:: alpha_knowles
File : :file:`becke_numerical_grid/integration_radial.irp.f`
.. code:: fortran
double precision, allocatable :: alpha_knowles (100)
Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
as a function of the nuclear charge
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
.. c:var:: angular_quadrature_points
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
weights and grid points for the integration on the angular variables on
the unit sphere centered on (0,0,0)
According to the LEBEDEV scheme
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
.. c:var:: dr_radial_integral
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
double precision :: dr_radial_integral
points in [0,1] to map the radial integral [0,\infty]
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
.. c:var:: final_grid_points
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
* :c:data:`n_points_final_grid`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: final_weight_at_r
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision, allocatable :: final_weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
Needs:
.. hlist::
:columns: 3
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points`
* :c:data:`grid_points_radial`
* :c:data:`m_knowles`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_charge`
* :c:data:`nucl_num`
* :c:data:`weight_at_r`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
.. c:var:: final_weight_at_r_vector
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
* :c:data:`n_points_final_grid`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: grid_points_per_atom
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_per_atom (3,n_points_integration_angular,n_points_radial_grid,nucl_num)
x,y,z coordinates of grid points used for integration in 3d space
Needs:
.. hlist::
:columns: 3
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points`
* :c:data:`grid_points_radial`
* :c:data:`m_knowles`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_grid_points`
* :c:data:`one_e_dm_alpha_in_r`
* :c:data:`weight_at_r`
.. c:var:: grid_points_radial
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
double precision :: dr_radial_integral
points in [0,1] to map the radial integral [0,\infty]
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
.. c:var:: index_final_points
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
* :c:data:`n_points_final_grid`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: index_final_points_reverse
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
* :c:data:`n_points_final_grid`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: m_knowles
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
integer :: m_knowles
value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
.. c:var:: n_points_final_grid
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
.. code:: fortran
integer :: n_points_final_grid
Number of points which are non zero
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`final_grid_points`
* :c:data:`mos_grad_in_r_array`
* :c:data:`mos_in_r_array`
* :c:data:`mos_lapl_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`potential_sr_c_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_pbe`
.. c:var:: n_points_grid_per_atom
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
integer :: n_points_grid_per_atom
Number of grid points per atom
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_radial_grid`
.. c:var:: n_points_integration_angular
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
integer :: n_points_radial_grid
integer :: n_points_integration_angular
n_points_radial_grid = number of radial grid points per atom
n_points_integration_angular = number of angular grid points per atom
These numbers are automatically set by setting the grid_type_sgn parameter
Needs:
.. hlist::
:columns: 3
* :c:data:`grid_type_sgn`
Needed by:
.. hlist::
:columns: 3
* :c:data:`angular_quadrature_points`
* :c:data:`final_grid_points`
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
* :c:data:`grid_points_radial`
* :c:data:`n_points_final_grid`
* :c:data:`n_points_grid_per_atom`
* :c:data:`one_e_dm_alpha_in_r`
* :c:data:`weight_at_r`
.. c:var:: n_points_radial_grid
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
integer :: n_points_radial_grid
integer :: n_points_integration_angular
n_points_radial_grid = number of radial grid points per atom
n_points_integration_angular = number of angular grid points per atom
These numbers are automatically set by setting the grid_type_sgn parameter
Needs:
.. hlist::
:columns: 3
* :c:data:`grid_type_sgn`
Needed by:
.. hlist::
:columns: 3
* :c:data:`angular_quadrature_points`
* :c:data:`final_grid_points`
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
* :c:data:`grid_points_radial`
* :c:data:`n_points_final_grid`
* :c:data:`n_points_grid_per_atom`
* :c:data:`one_e_dm_alpha_in_r`
* :c:data:`weight_at_r`
.. c:var:: weight_at_r
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision, allocatable :: weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
Weight function at grid points : w_n(r) according to the equation (22)
of Becke original paper (JCP, 88, 1988)
The "n" discrete variable represents the nucleis which in this array is
represented by the last dimension and the points are labelled by the
other dimensions.
Needs:
.. hlist::
:columns: 3
* :c:data:`grid_points_per_atom`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_dist_inv`
* :c:data:`nucl_num`
* :c:data:`slater_bragg_type_inter_distance_ua`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
.. c:var:: weights_angular_points
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
weights and grid points for the integration on the angular variables on
the unit sphere centered on (0,0,0)
According to the LEBEDEV scheme
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`grid_points_per_atom`
Subroutines / functions
-----------------------
.. c:function:: cell_function_becke:
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
.. code:: fortran
double precision function cell_function_becke(r,atom_number)
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
r(1:3) :: x,y,z coordinantes of the current point
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_dist_inv`
* :c:data:`slater_bragg_type_inter_distance_ua`
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_num`
.. c:function:: derivative_knowles_function:
File : :file:`becke_numerical_grid/integration_radial.irp.f`
.. code:: fortran
double precision function derivative_knowles_function(alpha,m,x)
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
.. c:function:: example_becke_numerical_grid:
File : :file:`becke_numerical_grid/example.irp.f`
.. code:: fortran
subroutine example_becke_numerical_grid
subroutine that illustrates the main features available in becke_numerical_grid
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_final_grid`
* :c:data:`final_weight_at_r`
* :c:data:`n_points_radial_grid`
* :c:data:`grid_points_per_atom`
* :c:data:`final_grid_points`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
.. c:function:: f_function_becke:
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
.. code:: fortran
double precision function f_function_becke(x)
.. c:function:: knowles_function:
File : :file:`becke_numerical_grid/integration_radial.irp.f`
.. code:: fortran
double precision function knowles_function(alpha,m,x)
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
the Log "m" function ( equation (7) in the paper )
.. c:function:: step_function_becke:
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
.. code:: fortran
double precision function step_function_becke(x)
Step function of the Becke paper (1988, JCP,88(4))

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.. _module_cis:
.. program:: cis
.. default-role:: option
===
cis
===
This module contains a CIS program.
The user point of view
----------------------
The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it.
This program can be very useful to :
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
The main keywords/options to be used are:
* :option:`determinants n_states` : number of states to consider for the |CIS| calculation
* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2`
* :option:`determinants expected_s2` : desired value of :math:`S^2`
The programmer point of view
----------------------------
This module have been built by setting the following rules:
* The only generator determinant is the Hartree-Fock (single-reference method)
* All generated singly excited determinants are included in the wave function (no perturbative
selection)
These rules are set in the ``H_apply.irp.f`` file.
EZFIO parameters
----------------
.. option:: energy
Variational |CIS| energy
Programs
--------
* :ref:`cis`
Subroutines / functions
-----------------------
.. c:function:: h_apply_cis:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cis()
Calls H_apply on the |HF| determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_coef`
* :c:data:`n_states`
* :c:data:`generators_bitmask`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`n_det_generators`
* :c:data:`i_bitmask_gen`
* :c:data:`n_int`
* :c:data:`psi_det`
* :c:data:`psi_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`build_fock_tmp`
* :c:func:`copy_h_apply_buffer_to_wf`
* :c:func:`dsort`
* :c:func:`h_apply_cis_diexc`
* :c:func:`h_apply_cis_monoexc`
* :c:func:`make_s2_eigenfunction`
* :c:func:`wall_time`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`psi_occ_pattern`
* :c:data:`c0_weight`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_occ_pattern`
.. c:function:: h_apply_cis_diexc:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_diexcp`
.. c:function:: h_apply_cis_diexcorg:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_diexcp`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`fill_h_apply_buffer_no_selection`
.. c:function:: h_apply_cis_diexcp:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_diexc`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_diexcorg`
.. c:function:: h_apply_cis_monoexc:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`fill_h_apply_buffer_no_selection`

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.. _module_cisd:
.. program:: cisd
.. default-role:: option
====
cisd
====
This module contains a CI of single and double excitations.
The user point of view
----------------------
The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it.
This program can be very useful to :
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
The main keywords/options to be used are:
* :option:`determinants n_states` : number of states to consider for the |cisd| calculation
* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2`
* :option:`determinants expected_s2` : desired value of :math:`S^2`
The programmer point of view
----------------------------
This module have been built by setting the following rules:
* The only generator determinant is the Hartree-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.
EZFIO parameters
----------------
.. option:: energy
Variational |CISD| energy
Programs
--------
* :ref:`cisd`
Subroutines / functions
-----------------------
.. c:function:: h_apply_cisd:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cisd()
Calls H_apply on the |HF| determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_coef`
* :c:data:`n_states`
* :c:data:`generators_bitmask`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`n_det_generators`
* :c:data:`i_bitmask_gen`
* :c:data:`n_int`
* :c:data:`psi_det`
* :c:data:`psi_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`build_fock_tmp`
* :c:func:`copy_h_apply_buffer_to_wf`
* :c:func:`dsort`
* :c:func:`h_apply_cisd_diexc`
* :c:func:`h_apply_cisd_monoexc`
* :c:func:`make_s2_eigenfunction`
* :c:func:`wall_time`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`psi_occ_pattern`
* :c:data:`c0_weight`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_occ_pattern`
.. c:function:: h_apply_cisd_diexc:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cisd_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_diexcp`
.. c:function:: h_apply_cisd_diexcorg:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cisd_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_diexcp`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`fill_h_apply_buffer_no_selection`
.. c:function:: h_apply_cisd_diexcp:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cisd_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_diexc`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_diexcorg`
.. c:function:: h_apply_cisd_monoexc:
File : :file:`h_apply.irp.f_shell_8`
.. code:: fortran
subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`fill_h_apply_buffer_no_selection`

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.. _module_davidson_dressed:
.. program:: davidson_dressed
.. default-role:: option
================
davidson_dressed
================
Davidson with single-column dressing.

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.. _module_davidson_undressed:
.. program:: davidson_undressed
.. default-role:: option
==================
davidson_undressed
==================
Module for main files Davidson's algorithm with no dressing.
Providers
---------
.. c:var:: dressing_column_h
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
.. code:: fortran
double precision, allocatable :: dressing_column_h (N_det,N_states)
double precision, allocatable :: dressing_column_s (N_det,N_states)
Null dressing vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`n_states`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ci_electronic_energy`
.. c:var:: dressing_column_s
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
.. code:: fortran
double precision, allocatable :: dressing_column_h (N_det,N_states)
double precision, allocatable :: dressing_column_s (N_det,N_states)
Null dressing vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`n_states`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ci_electronic_energy`

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.. _module_density_for_dft:
.. program:: density_for_dft
.. default-role:: option
===============
density_for_dft
===============
This module defines the *provider* of the density used for the DFT related calculations.
This definition is done through the keyword :option:`density_for_dft density_for_dft`.
The density can be:
* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``)
* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
EZFIO parameters
----------------
.. option:: density_for_dft
Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
Default: WFT
.. option:: damping_for_rs_dft
damping factor for the density used in RSFT.
Default: 0.5
Providers
---------
.. c:var:: one_body_dm_mo_alpha_one_det
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
One body density matrix on the |MO| basis for a single determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`mo_num`
* :c:data:`n_states`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
.. c:var:: one_body_dm_mo_beta_one_det
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
One body density matrix on the |MO| basis for a single determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`mo_num`
* :c:data:`n_states`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
.. c:var:: one_e_dm_alpha_ao_for_dft
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_alpha_in_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: one_e_dm_average_mo_for_dft
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_for_dft`
* :c:data:`state_average_weight`
Needed by:
.. hlist::
:columns: 3
* :c:data:`short_range_hartree_operator`
.. c:var:: one_e_dm_beta_ao_for_dft
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_alpha_in_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: one_e_dm_mo_alpha_for_dft
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
Needs:
.. hlist::
:columns: 3
* :c:data:`damping_for_rs_dft`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`density_for_dft`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_body_dm_mo_alpha_one_det`
* :c:data:`one_e_dm_mo_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`one_e_dm_mo_for_dft`
* :c:data:`psi_dft_energy_kinetic`
* :c:data:`trace_v_xc`
.. c:var:: one_e_dm_mo_beta_for_dft
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
Needs:
.. hlist::
:columns: 3
* :c:data:`damping_for_rs_dft`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`density_for_dft`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_body_dm_mo_alpha_one_det`
* :c:data:`one_e_dm_mo_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`one_e_dm_mo_for_dft`
* :c:data:`psi_dft_energy_kinetic`
* :c:data:`trace_v_xc`
.. c:var:: one_e_dm_mo_for_dft
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_average_mo_for_dft`
* :c:data:`short_range_hartree_operator`

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.. _module_dft_keywords:
.. program:: dft_keywords
.. default-role:: option
============
dft_keywords
============
This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:
* :option:`dft_keywords exchange_functional`
* :option:`dft_keywords correlation_functional`
* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program
The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.
The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword.
EZFIO parameters
----------------
.. option:: exchange_functional
name of the exchange functional
Default: short_range_LDA
.. option:: correlation_functional
name of the correlation functional
Default: short_range_LDA
.. option:: HF_exchange
Percentage of HF exchange in the DFT model
Default: 0.
Providers
---------
.. c:var:: dft_type
File : :file:`dft_keywords/keywords.irp.f`
.. code:: fortran
character*(32) :: dft_type
defines the type of DFT applied: LDA, GGA etc ...
Needs:
.. hlist::
:columns: 3
* :c:data:`correlation_functional`
* :c:data:`exchange_functional`

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.. _module_dft_utils_in_r:
.. program:: dft_utils_in_r
.. default-role:: option
==============
dft_utils_in_r
==============
This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.
As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).
The main providers for this module are:
* `aos_in_r_array`: values of the |AO| basis on the grid point.
* `mos_in_r_array`: values of the |MO| basis on the grid point.
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
Providers
---------
.. c:var:: aos_grad_in_r_array
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`mos_grad_in_r_array`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_pbe`
.. c:var:: aos_grad_in_r_array_transp
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`mos_grad_in_r_array`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_pbe`
.. c:var:: aos_grad_in_r_array_transp_xyz
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`mos_grad_in_r_array`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_pbe`
.. c:var:: aos_in_r_array
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`potential_sr_c_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_pbe`
.. c:var:: aos_in_r_array_transp
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`potential_sr_c_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_pbe`
.. c:var:: aos_lapl_in_r_array
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mos_lapl_in_r_array`
.. c:var:: aos_lapl_in_r_array_transp
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mos_lapl_in_r_array`
.. c:var:: mos_grad_in_r_array
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_grad_in_r_array (mo_num,n_points_final_grid,3)
mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_grad_in_r_array`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
* :c:data:`n_points_final_grid`
.. c:var:: mos_in_r_array
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
mos_in_r_array(i,j) = value of the ith mo on the jth grid point
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
* :c:data:`n_points_final_grid`
.. c:var:: mos_in_r_array_transp
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
mos_in_r_array(i,j) = value of the ith mo on the jth grid point
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
* :c:data:`n_points_final_grid`
.. c:var:: mos_lapl_in_r_array
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: mos_lapl_in_r_array (mo_num,n_points_final_grid,3)
mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point
mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point
k = 1 : x, k= 2, y, k 3, z
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
* :c:data:`n_points_final_grid`
.. c:var:: one_e_dm_alpha_at_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_x_lda`
.. c:var:: one_e_dm_alpha_in_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`grid_points_per_atom`
* :c:data:`mo_num`
* :c:data:`n_points_radial_grid`
* :c:data:`n_states`
* :c:data:`nucl_num`
* :c:data:`one_e_dm_alpha_ao_for_dft`
.. c:var:: one_e_dm_and_grad_alpha_in_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_pbe`
.. c:var:: one_e_dm_and_grad_beta_in_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_pbe`
.. c:var:: one_e_dm_beta_at_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_x_lda`
.. c:var:: one_e_dm_beta_in_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`grid_points_per_atom`
* :c:data:`mo_num`
* :c:data:`n_points_radial_grid`
* :c:data:`n_states`
* :c:data:`nucl_num`
* :c:data:`one_e_dm_alpha_ao_for_dft`
.. c:var:: one_e_grad_2_dm_alpha_at_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_pbe`
.. c:var:: one_e_grad_2_dm_beta_at_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_pbe`
Subroutines / functions
-----------------------
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : dm_a = alpha density evaluated at r
: dm_b = beta density evaluated at r
: aos_array(i) = ao(i) evaluated at r
: grad_dm_a(1) = X gradient of the alpha density evaluated in r
: grad_dm_a(1) = X gradient of the beta density evaluated in r
: grad_aos_array(1) = X gradient of the aos(i) evaluated at r
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`n_states`
Called by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_and_grad_alpha_in_r`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsymv`
* :c:func:`give_all_aos_and_grad_at_r`
.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r:
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : dm_a = alpha density evaluated at r
output : dm_b = beta density evaluated at r
output : aos_array(i) = ao(i) evaluated at r
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`n_states`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsymv`
* :c:func:`give_all_aos_at_r`
.. c:function:: dm_dft_alpha_beta_at_r:
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : dm_a = alpha density evaluated at r(3)
output : dm_b = beta density evaluated at r(3)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`n_states`
Called by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_alpha_in_r`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
* :c:func:`give_all_aos_at_r`

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.. _module_dressing:
.. program:: dressing
.. default-role:: option
=========
dress_zmq
=========
Module to facilitate the construction of modules using dressed
Hamiltonians, parallelized with |ZeroMQ|.
EZFIO parameters
----------------
.. option:: thresh_dressed_ci
Threshold on the convergence of the dressed |CI| energy
Default: 1.e-5
.. option:: n_it_max_dressed_ci
Maximum number of dressed |CI| iterations
Default: 10
.. option:: dress_relative_error
Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
Default: 0.001

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.. _module_electrons:
.. program:: electrons
.. default-role:: option
=========
electrons
=========
Describes the electrons. For the moment, only the number of alpha
and beta electrons are provided by this module.
Assumptions
===========
* `elec_num` >= 0
* `elec_alpha_num` >= 0
* `elec_beta_num` >= 0
* `elec_alpha_num` >= `elec_beta_num`
EZFIO parameters
----------------
.. option:: elec_alpha_num
Numbers of electrons alpha ("up")
.. option:: elec_beta_num
Numbers of electrons beta ("down")
.. option:: elec_num
Numbers total of electrons (alpha + beta)
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
Providers
---------
.. c:var:: elec_num
File : :file:`electrons/electrons.irp.f`
.. code:: fortran
integer :: elec_num
integer, allocatable :: elec_num_tab (2)
Numbers of alpha ("up") , beta ("down") and total electrons
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`ezfio_filename`
Needed by:
.. hlist::
:columns: 3
* :c:data:`diagonal_h_matrix_on_psi_det`
* :c:data:`psi_det_hii`
* :c:data:`psi_selectors_diag_h_mat`
* :c:data:`pt2_f`
.. c:var:: elec_num_tab
File : :file:`electrons/electrons.irp.f`
.. code:: fortran
integer :: elec_num
integer, allocatable :: elec_num_tab (2)
Numbers of alpha ("up") , beta ("down") and total electrons
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`ezfio_filename`
Needed by:
.. hlist::
:columns: 3
* :c:data:`diagonal_h_matrix_on_psi_det`
* :c:data:`psi_det_hii`
* :c:data:`psi_selectors_diag_h_mat`
* :c:data:`pt2_f`

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.. _module_ezfio_files:
.. program:: ezfio_files
.. default-role:: option
===========
ezfio_files
===========
This modules essentially contains the name of the |EZFIO| directory in the
:c:data:`ezfio_filename` variable. This is read as the first argument of the
command-line, or as the :envvar:`QP_INPUT` environment variable.
Providers
---------
.. c:var:: ezfio_filename
File : :file:`ezfio_files/ezfio.irp.f`
.. code:: fortran
character*(128) :: ezfio_filename
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
variable if it is set, or as the 1st argument of the command line.
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_initialized`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`cas_bitmask`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`elec_num`
* :c:data:`energy_iterations`
* :c:data:`ezfio_work_dir`
* :c:data:`frozen_orb_scf`
* :c:data:`generators_bitmask`
* :c:data:`generators_bitmask_restart`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_label`
* :c:data:`mo_num`
* :c:data:`mo_occ`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mu_erf`
* :c:data:`n_cas_bitmask`
* :c:data:`n_det`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`only_expected_s2`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_kl`
* :c:data:`pseudo_grid_rmax`
* :c:data:`pseudo_grid_size`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`psi_coef`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`qp_stop_filename`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
.. c:var:: ezfio_work_dir
File : :file:`ezfio_files/ezfio.irp.f`
.. code:: fortran
character*(128) :: ezfio_work_dir
EZFIO/work/
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: file_lock
File : :file:`ezfio_files/lock.irp.f`
.. code:: fortran
integer(omp_lock_kind) :: file_lock
OpenMP Lock for I/O
.. c:var:: output_cpu_time_0
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
double precision :: output_wall_time_0
double precision :: output_cpu_time_0
Initial CPU and wall times when printing in the output files
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mu_erf`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_kl`
* :c:data:`pseudo_grid_rmax`
* :c:data:`pseudo_grid_size`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
.. c:var:: output_wall_time_0
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
double precision :: output_wall_time_0
double precision :: output_cpu_time_0
Initial CPU and wall times when printing in the output files
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mu_erf`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_kl`
* :c:data:`pseudo_grid_rmax`
* :c:data:`pseudo_grid_size`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
.. c:var:: qp_kill_filename
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
character*(128) :: qp_stop_filename
character*(128) :: qp_kill_filename
integer :: qp_stop_variable
Name of the file to check for qp stop
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: qp_stop_filename
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
character*(128) :: qp_stop_filename
character*(128) :: qp_kill_filename
integer :: qp_stop_variable
Name of the file to check for qp stop
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: qp_stop_variable
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
character*(128) :: qp_stop_filename
character*(128) :: qp_kill_filename
integer :: qp_stop_variable
Name of the file to check for qp stop
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
Subroutines / functions
-----------------------
.. c:function:: getunitandopen:
File : :file:`ezfio_files/get_unit_and_open.irp.f`
.. code:: fortran
integer function getUnitAndOpen(f,mode)
:f:
file name
:mode:
'R' : READ, UNFORMATTED
'W' : WRITE, UNFORMATTED
'r' : READ, FORMATTED
'w' : WRITE, FORMATTED
'a' : APPEND, FORMATTED
'x' : READ/WRITE, FORMATTED
.. c:function:: qp_stop:
File : :file:`ezfio_files/qp_stop.irp.f`
.. code:: fortran
logical function qp_stop()
Checks if the qp_stop command was invoked for the clean termination of the program
Needs:
.. hlist::
:columns: 3
* :c:data:`qp_stop_filename`
.. c:function:: write_bool:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_bool(iunit,value,label)
Write an logical value in output
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
.. c:function:: write_double:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_double(iunit,value,label)
Write a double precision value in output
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:data:`ci_energy`
* :c:func:`damping_scf`
* :c:func:`davidson_diag_hjj_sjj`
* :c:data:`nuclear_repulsion`
* :c:data:`psi_coef_max`
* :c:data:`pt2_e0_denominator`
* :c:func:`roothaan_hall_scf`
* :c:func:`run_cipsi`
* :c:func:`run_slave_main`
* :c:func:`run_stochastic_cipsi`
* :c:func:`zmq_pt2`
* :c:func:`zmq_selection`
.. c:function:: write_int:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_int(iunit,value,label)
Write an integer value in output
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:func:`davidson_diag_hjj_sjj`
* :c:func:`make_s2_eigenfunction`
* :c:data:`mo_num`
* :c:data:`n_cas_bitmask`
* :c:data:`n_core_orb`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_int`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`psi_cas`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_beta_unique`
* :c:data:`psi_det_size`
* :c:data:`pt2_n_teeth`
* :c:data:`qp_max_mem`
* :c:func:`remove_small_contributions`
* :c:func:`save_wavefunction_general`
* :c:func:`save_wavefunction_specified`
* :c:func:`zmq_pt2`
.. c:function:: write_time:
File : :file:`ezfio_files/output.irp.f`
.. code:: fortran
subroutine write_time(iunit)
Write a time stamp in the output for chronological reconstruction
Needs:
.. hlist::
:columns: 3
* :c:data:`output_wall_time_0`
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:func:`damping_scf`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:func:`davidson_diag_hjj_sjj`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`level_shift`
* :c:func:`make_s2_eigenfunction`
* :c:data:`max_dim_diis`
* :c:func:`mo_as_eigvectors_of_mo_matrix`
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
* :c:data:`mo_class`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mu_erf`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_kl`
* :c:data:`pseudo_grid_rmax`
* :c:data:`pseudo_grid_size`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_relative_error`
* :c:data:`read_wf`
* :c:func:`roothaan_hall_scf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
Calls:
.. hlist::
:columns: 3
* :c:func:`cpu_time`
* :c:func:`print_memory_usage`
* :c:func:`wall_time`

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.. _module_fci:
.. program:: fci
.. default-role:: option
===
fci
===
|CIPSI| algorithm in the full configuration interaction space.
The user point of view
----------------------
* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution,
* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO|
database.
The main keywords/options for this module are:
* :option:`determinants n_det_max` : maximum number of Slater determinants in the CIPSI wave function. The :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`.
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the CIPSI calculation. Once the |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops.
* :option:`determinants n_states` : number of states to consider in the CIPSI calculation.
* :option:`determinants read_wf` : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the |EZFIO| folder.
.. note::
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
wave functions as a guess.
* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`.
.. note::
For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd`
wave functions as a guess.
* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity.
The programmer point of view
----------------------------
This module have been created with the :ref:`cipsi` module.
.. seealso::
The documentation of the :ref:`cipsi` module.
EZFIO parameters
----------------
.. option:: energy
Calculated Selected |FCI| energy
.. option:: energy_pt2
Calculated |FCI| energy + |PT2|
Programs
--------
* :ref:`fci`
* :ref:`pt2`
Providers
---------
.. c:var:: do_ddci
File : :file:`fci/class.irp.f`
.. code:: fortran
logical :: do_only_1h1p
logical :: do_ddci
In the FCI case, all those are always false
.. c:var:: do_only_1h1p
File : :file:`fci/class.irp.f`
.. code:: fortran
logical :: do_only_1h1p
logical :: do_ddci
In the FCI case, all those are always false
Subroutines / functions
-----------------------
.. c:function:: save_energy:
File : :file:`fci/save_energy.irp.f`
.. code:: fortran
subroutine save_energy(E,pt2)
Saves the energy in |EZFIO|.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`run_stochastic_cipsi`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_fci_energy`
* :c:func:`ezfio_set_fci_energy_pt2`

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.. _module_generators_cas:
.. program:: generators_cas
.. default-role:: option
==============
generators_cas
==============
Module defining the generator determinants as those belonging to a |CAS|.
The |MOs| belonging to the |CAS| are those which were set as active with
the :ref:`qp_set_mo_class` command.
This module is intended to be included in the :file:`NEED` file to define
the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance).

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.. _module_generators_full:
.. program:: generators_full
.. default-role:: option
===============
generators_full
===============
Module defining the generator determinants as all the determinants of the
variational space.
This module is intended to be included in the :file:`NEED` file to define
a full set of generators.
Providers
---------
.. c:var:: degree_max_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer :: degree_max_generators
Max degree of excitation (respect to HF) of the generators
Needs:
.. hlist::
:columns: 3
* :c:data:`hf_bitmask`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`psi_det_generators`
.. c:var:: n_det_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer :: n_det_generators
For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
* :c:data:`n_det`
* :c:data:`output_wall_time_0`
* :c:data:`psi_det_sorted`
* :c:data:`threshold_generators`
Needed by:
.. hlist::
:columns: 3
* :c:data:`degree_max_generators`
* :c:data:`n_det_selectors`
* :c:data:`pt2_f`
* :c:data:`pt2_j`
* :c:data:`pt2_n_tasks`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_u`
* :c:data:`pt2_w`
.. c:var:: psi_coef_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`degree_max_generators`
.. c:var:: psi_coef_sorted_gen
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_f`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_det_generators
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`degree_max_generators`
.. c:var:: psi_det_sorted_gen
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_f`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: psi_det_sorted_gen_order
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
For Single reference wave functions, the generator is the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_f`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_w`
.. c:var:: select_max
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
double precision, allocatable :: select_max (size_select_max)
Memo to skip useless selectors
Needs:
.. hlist::
:columns: 3
* :c:data:`size_select_max`
.. c:var:: size_select_max
File : :file:`generators_full/generators.irp.f`
.. code:: fortran
integer :: size_select_max
Size of the select_max array
Needed by:
.. hlist::
:columns: 3
* :c:data:`select_max`

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.. _module_hartree_fock:
.. program:: hartree_fock
.. default-role:: option
============
hartree_fock
============
The :ref:`scf` program performs *Restricted* Hartree-Fock
calculations (the spatial part of the |MOs| is common for alpha and beta
spinorbitals).
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
:ref:`module_scf_utils`` module.
The Fock matrix is defined in :file:`hartree_fock fock_matrix_hf.irp.f`.
EZFIO parameters
----------------
.. option:: energy
Energy HF
Programs
--------
* :ref:`scf`
Providers
---------
.. c:var:: ao_two_e_integral_alpha
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
.. code:: fortran
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
Alpha Fock matrix in AO basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_integrals_map`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`do_direct_integrals`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`hf_energy`
.. c:var:: ao_two_e_integral_beta
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
.. code:: fortran
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
Alpha Fock matrix in AO basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_integrals_map`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`do_direct_integrals`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`hf_energy`
.. c:var:: extra_e_contrib_density
File : :file:`hartree_fock/hf_energy.irp.f`
.. code:: fortran
double precision :: extra_e_contrib_density
Extra contribution to the SCF energy coming from the density.
For a Hartree-Fock calculation: extra_e_contrib_density = 0
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
Needed by:
.. hlist::
:columns: 3
* :c:data:`scf_energy`
.. c:var:: fock_matrix_ao_alpha
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
Alpha Fock matrix in AO basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao`
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
* :c:data:`scf_energy`
.. c:var:: fock_matrix_ao_beta
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
Alpha Fock matrix in AO basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao`
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
* :c:data:`scf_energy`
.. c:var:: hf_energy
File : :file:`hartree_fock/hf_energy.irp.f`
.. code:: fortran
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
.. c:var:: hf_one_electron_energy
File : :file:`hartree_fock/hf_energy.irp.f`
.. code:: fortran
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
.. c:var:: hf_two_electron_energy
File : :file:`hartree_fock/hf_energy.irp.f`
.. code:: fortran
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Subroutines / functions
-----------------------
.. c:function:: create_guess:
File : :file:`hartree_fock/scf.irp.f`
.. code:: fortran
subroutine create_guess
Create a MO guess if no MOs are present in the EZFIO directory
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
* :c:data:`mo_coef`
* :c:data:`mo_guess_type`
* :c:data:`mo_one_e_integrals`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`mo_label`
Called by:
.. hlist::
:columns: 3
* :c:func:`scf`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_has_mo_basis_mo_coef`
* :c:func:`huckel_guess`
* :c:func:`mo_as_eigvectors_of_mo_matrix`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`mo_label`
.. c:function:: run:
File : :file:`hartree_fock/scf.irp.f`
.. code:: fortran
subroutine run
Run SCF calculation
Needs:
.. hlist::
:columns: 3
* :c:data:`scf_energy`
* :c:data:`mo_label`
Called by:
.. hlist::
:columns: 3
* :c:func:`pt2`
* :c:func:`scf`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_hartree_fock_energy`
* :c:func:`roothaan_hall_scf`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`level_shift`
* :c:data:`mo_coef`

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.. _module_iterations:
.. program:: iterations
.. default-role:: option
==========
iterations
==========
Module which saves the computed energies for an extrapolation to
the |FCI| limit.
EZFIO parameters
----------------
.. option:: n_iter
Number of saved iterations
Default: 1
.. option:: n_det_iterations
Number of determinants at each iteration
.. option:: energy_iterations
The variational energy at each iteration
.. option:: pt2_iterations
The |PT2| correction at each iteration
Providers
---------
.. c:var:: extrapolated_energy
File : :file:`iterations/iterations.irp.f`
.. code:: fortran
double precision, allocatable :: extrapolated_energy (N_iter,N_states)
Extrapolated energy, using E_var = f(PT2) where PT2=0
Needs:
.. hlist::
:columns: 3
* :c:data:`energy_iterations`
* :c:data:`n_det`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`pt2_iterations`
.. c:var:: n_iter
File : :file:`iterations/io.irp.f`
.. code:: fortran
integer :: n_iter
number of iterations
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
* :c:data:`mpi_master`
* :c:data:`n_states`
* :c:data:`output_wall_time_0`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extrapolated_energy`
Subroutines / functions
-----------------------
.. c:function:: print_extrapolated_energy:
File : :file:`iterations/print_extrapolation.irp.f`
.. code:: fortran
subroutine print_extrapolated_energy
Print the extrapolated energy in the output
Needs:
.. hlist::
:columns: 3
* :c:data:`extrapolated_energy`
* :c:data:`n_states`
* :c:data:`n_det`
* :c:data:`pt2_iterations`
* :c:data:`n_iter`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`run_stochastic_cipsi`
.. c:function:: print_summary:
File : :file:`iterations/print_summary.irp.f`
.. code:: fortran
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
Print the extrapolated energy in the output
Needs:
.. hlist::
:columns: 3
* :c:data:`do_pt2`
* :c:data:`s2_eig`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`run_stochastic_cipsi`
.. c:function:: save_iterations:
File : :file:`iterations/iterations.irp.f`
.. code:: fortran
subroutine save_iterations(e_, pt2_,n_)
Update the energy in the EZFIO file.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_iter`
* :c:data:`energy_iterations`
* :c:data:`n_states`
* :c:data:`pt2_iterations`
* :c:data:`n_det_iterations`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`run_stochastic_cipsi`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_iterations_energy_iterations`
* :c:func:`ezfio_set_iterations_n_det_iterations`
* :c:func:`ezfio_set_iterations_n_iter`
* :c:func:`ezfio_set_iterations_pt2_iterations`

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.. _module_kohn_sham:
.. program:: kohn_sham
.. default-role:: option
=========
kohn_sham
=========
The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals).
The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
It performs the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations
The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
The main are:
#. :option:`scf_utils thresh_scf`
#. :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
Programs
--------
* :ref:`ks_scf`
Providers
---------
.. c:var:: ks_energy
File : :file:`ks_enery.irp.f`
.. code:: fortran
double precision :: ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
Subroutines / functions
-----------------------

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.. _module_kohn_sham_rs:
.. program:: kohn_sham_rs
.. default-role:: option
============
kohn_sham_rs
============
The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange.
The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.
The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
It performs the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations
The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
The main are:
# :option:`scf_utils thresh_scf`
# :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
EZFIO parameters
----------------
.. option:: energy
Energy range separated hybrid
Programs
--------
* :ref:`rs_ks_scf`
Providers
---------
.. c:var:: ao_potential_alpha_xc
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`potential_x_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`rs_ks_energy`
.. c:var:: ao_potential_beta_xc
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`potential_x_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`rs_ks_energy`
.. c:var:: e_correlation_dft
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision :: e_correlation_dft
Needs:
.. hlist::
:columns: 3
* :c:data:`energy_x`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
* :c:data:`rs_ks_energy`
.. c:var:: e_exchange_dft
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision :: e_exchange_dft
Needs:
.. hlist::
:columns: 3
* :c:data:`energy_x`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
* :c:data:`rs_ks_energy`
.. c:var:: fock_matrix_alpha_no_xc_ao
File : :file:`fock_matrix_rs_ks.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
Mono electronic an Coulomb matrix in AO basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
.. c:var:: fock_matrix_beta_no_xc_ao
File : :file:`fock_matrix_rs_ks.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
Mono electronic an Coulomb matrix in AO basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
.. c:var:: fock_matrix_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: one_e_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: rs_ks_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: trace_potential_xc
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: two_e_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
Subroutines / functions
-----------------------
.. c:function:: check_coherence_functional:
File : :file:`rs_ks_scf.irp.f`
.. code:: fortran
subroutine check_coherence_functional
Needs:
.. hlist::
:columns: 3
* :c:data:`exchange_functional`
* :c:data:`correlation_functional`
Called by:
.. hlist::
:columns: 3
* :c:func:`rs_ks_scf`

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.. _module_mo_basis:
.. program:: mo_basis
.. default-role:: option
========
mo_basis
========
Molecular orbitals are expressed as
.. math::
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
where :math:`\chi_k` are *normalized* atomic basis functions.
The current set of |MOs| has a label `mo_label`.
When the orbitals are modified, the label should also be updated to keep
everything consistent.
When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
is copied in the :file:`save` directory, named by the current `mo_label`. All
this is done with the script named :file:`save_current_mos.sh` in the
:file:`$QP_ROOT/scripts` directory.
EZFIO parameters
----------------
.. option:: mo_num
Total number of |MOs|
.. option:: mo_coef
Coefficient of the i-th |AO| on the j-th |MO|
.. option:: mo_label
Label characterizing the MOS (Local, Canonical, Natural, *etc*)
.. option:: mo_occ
|MO| occupation numbers
.. option:: mo_class
[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
.. option:: ao_md5
MD5 checksum characterizing the |AO| basis set.
Providers
---------
.. c:var:: mo_coef
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
double precision, allocatable :: mo_coef (ao_num,mo_num)
Molecular orbital coefficients on |AO| basis set
mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ezfio_filename`
* :c:data:`mo_num`
* :c:data:`mpi_master`
Needed by:
.. hlist::
:columns: 3
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
* :c:data:`fps_spf_matrix_mo`
* :c:data:`mo_coef_in_ao_ortho_basis`
* :c:data:`mo_coef_transp`
* :c:data:`mo_dipole_x`
* :c:data:`mo_integrals_n_e`
* :c:data:`mo_integrals_n_e_per_atom`
* :c:data:`mo_kinetic_integrals`
* :c:data:`mo_overlap`
* :c:data:`mo_pseudo_integrals`
* :c:data:`mo_spread_x`
* :c:data:`mo_two_e_int_erf_jj_from_ao`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`one_e_dm_ao_alpha`
* :c:data:`one_e_spin_density_ao`
* :c:data:`psi_det`
* :c:data:`s_mo_coef`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
.. c:var:: mo_coef_begin_iteration
File : :file:`mo_basis/track_orb.irp.f`
.. code:: fortran
double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_num)
Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
Usefull to track some orbitals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_num`
.. c:var:: mo_coef_in_ao_ortho_basis
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_num)
|MO| coefficients in orthogonalized |AO| basis
:math:`C^{-1}.C_{mo}`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_ortho_canonical_coef_inv`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_coef_transp
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
double precision, allocatable :: mo_coef_transp (mo_num,ao_num)
|MO| coefficients on |AO| basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_int_erf_jj_from_ao`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
.. c:var:: mo_label
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
character*(64) :: mo_label
|MO| coefficients on |AO| basis set
mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO|
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
* :c:data:`mpi_master`
Needed by:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`psi_coef`
* :c:data:`psi_det`
.. c:var:: mo_num
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
integer :: mo_num
Number of MOs
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ezfio_filename`
* :c:data:`mpi_master`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`core_fock_operator_erf`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_ao`
* :c:data:`fock_matrix_mo`
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`fps_spf_matrix_mo`
* :c:data:`full_ijkl_bitmask`
* :c:data:`int_erf_3_index`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_coef_begin_iteration`
* :c:data:`mo_coef_in_ao_ortho_basis`
* :c:data:`mo_coef_transp`
* :c:data:`mo_dipole_x`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_integrals_map`
* :c:data:`mo_integrals_n_e`
* :c:data:`mo_integrals_n_e_per_atom`
* :c:data:`mo_kinetic_integrals`
* :c:data:`mo_occ`
* :c:data:`mo_one_e_integrals`
* :c:data:`mo_overlap`
* :c:data:`mo_pseudo_integrals`
* :c:data:`mo_spread_x`
* :c:data:`mo_two_e_int_erf_jj`
* :c:data:`mo_two_e_int_erf_jj_from_ao`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_jj`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`n_core_orb`
* :c:data:`n_int`
* :c:data:`one_e_dm_ao_alpha`
* :c:data:`one_e_dm_dagger_mo_spin_index`
* :c:data:`one_e_dm_mo`
* :c:data:`one_e_dm_mo_alpha`
* :c:data:`one_e_dm_mo_alpha_average`
* :c:data:`one_e_dm_mo_diff`
* :c:data:`one_e_dm_mo_spin_index`
* :c:data:`one_e_spin_density_ao`
* :c:data:`one_e_spin_density_mo`
* :c:data:`psi_energy_h_core`
* :c:data:`s_mo_coef`
* :c:data:`singles_alpha_csc_idx`
* :c:data:`singles_beta_csc_idx`
.. c:var:: mo_occ
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
double precision, allocatable :: mo_occ (mo_num)
|MO| occupation numbers
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`ezfio_filename`
* :c:data:`mo_num`
* :c:data:`mpi_master`
Subroutines / functions
-----------------------
.. c:function:: ao_ortho_cano_to_ao:
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
Transform A from the |AO| basis to the orthogonal |AO| basis
$C^{-1}.A_{ao}.C^{\dagger-1}$
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_ortho_canonical_coef_inv`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
.. c:function:: ao_to_mo:
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
Transform A from the |AO| basis to the |MO| basis
$C^\dagger.A_{ao}.C$
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Called by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
* :c:data:`fps_spf_matrix_mo`
* :c:data:`mo_dipole_x`
* :c:data:`mo_integrals_n_e`
* :c:data:`mo_integrals_n_e_per_atom`
* :c:data:`mo_kinetic_integrals`
* :c:data:`mo_pseudo_integrals`
* :c:data:`mo_spread_x`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
.. c:function:: give_all_mos_and_grad_and_lapl_at_r:
File : :file:`mo_basis/mos_in_r.irp.f`
.. code:: fortran
subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Calls:
.. hlist::
:columns: 3
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
.. c:function:: give_all_mos_and_grad_at_r:
File : :file:`mo_basis/mos_in_r.irp.f`
.. code:: fortran
subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Calls:
.. hlist::
:columns: 3
* :c:func:`give_all_aos_and_grad_at_r`
.. c:function:: give_all_mos_at_r:
File : :file:`mo_basis/mos_in_r.irp.f`
.. code:: fortran
subroutine give_all_mos_at_r(r,mos_array)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef_transp`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
* :c:func:`give_all_aos_at_r`
.. c:function:: initialize_mo_coef_begin_iteration:
File : :file:`mo_basis/track_orb.irp.f`
.. code:: fortran
subroutine initialize_mo_coef_begin_iteration
Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_coef_begin_iteration`
* :c:data:`mo_coef`
Called by:
.. hlist::
:columns: 3
* :c:func:`damping_scf`
* :c:func:`roothaan_hall_scf`
.. c:function:: mix_mo_jk:
File : :file:`mo_basis/mos.irp.f`
.. code:: fortran
subroutine mix_mo_jk(j,k)
Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are
* $+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)$
* $- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)$
by convention, the '+' |MO| is in the lowest index (min(j,k))
by convention, the '-' |MO| is in the highest index (max(j,k))
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
.. c:function:: mo_as_eigvectors_of_mo_matrix:
File : :file:`mo_basis/utils.irp.f`
.. code:: fortran
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_label`
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Called by:
.. hlist::
:columns: 3
* :c:func:`create_guess`
* :c:func:`damping_scf`
* :c:func:`hcore_guess`
* :c:func:`roothaan_hall_scf`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`lapack_diag`
* :c:func:`write_time`
.. c:function:: mo_as_svd_vectors_of_mo_matrix:
File : :file:`mo_basis/utils.irp.f`
.. code:: fortran
subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_label`
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`svd`
* :c:func:`write_time`
.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig:
File : :file:`mo_basis/utils.irp.f`
.. code:: fortran
subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_label`
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Called by:
.. hlist::
:columns: 3
* :c:func:`set_natural_mos`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`svd`
* :c:func:`write_time`
.. c:function:: reorder_core_orb:
File : :file:`mo_basis/track_orb.irp.f`
.. code:: fortran
subroutine reorder_core_orb
routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mo_coef_begin_iteration`
* :c:data:`mo_coef`
* :c:data:`ao_overlap`
* :c:data:`n_core_orb`
* :c:data:`ao_num`
* :c:data:`list_inact`
Called by:
.. hlist::
:columns: 3
* :c:func:`damping_scf`
* :c:func:`roothaan_hall_scf`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsort`
.. c:function:: save_mos:
File : :file:`mo_basis/utils.irp.f`
.. code:: fortran
subroutine save_mos
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_occ`
* :c:data:`ao_md5`
* :c:data:`ezfio_filename`
* :c:data:`mo_num`
* :c:data:`mo_coef`
* :c:data:`ao_num`
* :c:data:`mo_label`
Called by:
.. hlist::
:columns: 3
* :c:func:`damping_scf`
* :c:func:`hcore_guess`
* :c:func:`huckel_guess`
* :c:func:`roothaan_hall_scf`
* :c:func:`save_natural_mos`
* :c:func:`save_ortho_mos`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_mo_basis_ao_md5`
* :c:func:`ezfio_set_mo_basis_mo_coef`
* :c:func:`ezfio_set_mo_basis_mo_label`
* :c:func:`ezfio_set_mo_basis_mo_num`
* :c:func:`ezfio_set_mo_basis_mo_occ`
* :c:func:`system`
.. c:function:: save_mos_truncated:
File : :file:`mo_basis/utils.irp.f`
.. code:: fortran
subroutine save_mos_truncated(n)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_occ`
* :c:data:`ao_md5`
* :c:data:`ezfio_filename`
* :c:data:`mo_coef`
* :c:data:`ao_num`
* :c:data:`mo_label`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_mo_basis_ao_md5`
* :c:func:`ezfio_set_mo_basis_mo_coef`
* :c:func:`ezfio_set_mo_basis_mo_label`
* :c:func:`ezfio_set_mo_basis_mo_num`
* :c:func:`ezfio_set_mo_basis_mo_occ`
* :c:func:`system`

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.. _module_mo_guess:
.. program:: mo_guess
.. default-role:: option
========
mo_guess
========
Guess for |MOs|.
Providers
---------
.. c:var:: ao_ortho_canonical_nucl_elec_integrals
File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_num`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`mo_num`
.. c:var:: ao_ortho_lowdin_coef
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
* :c:data:`ao_ortho_lowdin_overlap`
.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_num`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`mo_num`
.. c:var:: ao_ortho_lowdin_overlap
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
overlap matrix of the ao_ortho_lowdin
supposed to be the Identity
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_overlap`
Subroutines / functions
-----------------------
.. c:function:: hcore_guess:
File : :file:`mo_guess/h_core_guess_routine.irp.f`
.. code:: fortran
subroutine hcore_guess
Produce `H_core` MO orbital
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_label`
* :c:data:`mo_one_e_integrals`
* :c:data:`mo_coef`
Calls:
.. hlist::
:columns: 3
* :c:func:`mo_as_eigvectors_of_mo_matrix`
* :c:func:`save_mos`
Touches:
.. hlist::
:columns: 3
* :c:data:`mo_coef`
* :c:data:`mo_label`

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.. _module_mo_one_e_ints:
.. program:: mo_one_e_ints
.. default-role:: option
==================
mo_one_e_integrals
==================
All the one-electron integrals in |MO| basis are defined here.
The most important providers for usual quantum-chemistry calculation are:
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
EZFIO parameters
----------------
.. option:: mo_integrals_e_n
Nucleus-electron integrals in |MO| basis set
.. option:: io_mo_integrals_e_n
Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_integrals_kinetic
Kinetic energy integrals in |MO| basis set
.. option:: io_mo_integrals_kinetic
Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_integrals_pseudo
Pseudopotential integrals in |MO| basis set
.. option:: io_mo_integrals_pseudo
Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_one_e_integrals
One-electron integrals in |MO| basis set
.. option:: io_mo_one_e_integrals
Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
Default: None
Providers
---------
.. c:var:: mo_dipole_x
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
array of the integrals of MO_i * x MO_j
array of the integrals of MO_i * y MO_j
array of the integrals of MO_i * z MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_dipole_x`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_dipole_y
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
array of the integrals of MO_i * x MO_j
array of the integrals of MO_i * y MO_j
array of the integrals of MO_i * z MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_dipole_x`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_dipole_z
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
array of the integrals of MO_i * x MO_j
array of the integrals of MO_i * y MO_j
array of the integrals of MO_i * z MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_dipole_x`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_integrals_n_e
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num)
Nucleus-electron interaction on the |MO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`read_mo_integrals_e_n`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_one_e_integrals`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_integrals_n_e_per_atom
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num)
mo_integrals_n_e_per_atom(i,j,k) =
:math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` .
where R_k is the coordinate of the k-th nucleus.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e_per_atom`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`nucl_num`
.. c:var:: mo_kinetic_integrals
File : :file:`mo_one_e_ints/kin_mo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_kinetic_integrals (mo_num,mo_num)
Kinetic energy integrals in the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_kinetic_integrals`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`read_mo_integrals_kinetic`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_one_e_integrals`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_one_e_integrals
File : :file:`mo_one_e_ints/mo_one_e_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num)
array of the mono electronic hamiltonian on the MOs basis :
sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
Needs:
.. hlist::
:columns: 3
* :c:data:`do_pseudo`
* :c:data:`mo_integrals_n_e`
* :c:data:`mo_kinetic_integrals`
* :c:data:`mo_num`
* :c:data:`mo_pseudo_integrals`
* :c:data:`read_mo_one_e_integrals`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy`
* :c:data:`core_energy_erf`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`psi_energy_h_core`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_overlap
File : :file:`mo_one_e_ints/mo_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: mo_overlap (mo_num,mo_num)
Provider to check that the MOs are indeed orthonormal.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_pseudo_integrals
File : :file:`mo_one_e_ints/pot_mo_pseudo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_pseudo_integrals (mo_num,mo_num)
Pseudopotential integrals in |MO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_pseudo_integrals`
* :c:data:`do_pseudo`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`read_mo_integrals_pseudo`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_one_e_integrals`
.. c:var:: mo_spread_x
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
array of the integrals of MO_i * x^2 MO_j
array of the integrals of MO_i * y^2 MO_j
array of the integrals of MO_i * z^2 MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_spread_x`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_spread_y
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
array of the integrals of MO_i * x^2 MO_j
array of the integrals of MO_i * y^2 MO_j
array of the integrals of MO_i * z^2 MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_spread_x`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_spread_z
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
array of the integrals of MO_i * x^2 MO_j
array of the integrals of MO_i * y^2 MO_j
array of the integrals of MO_i * z^2 MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_spread_x`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: s_mo_coef
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
.. code:: fortran
double precision, allocatable :: s_mo_coef (ao_num,mo_num)
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao`
Subroutines / functions
-----------------------
.. c:function:: mo_to_ao:
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
.. code:: fortran
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
Transform A from the MO basis to the AO basis
$(S.C).A_{mo}.(S.C)^\dagger$
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`s_mo_coef`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
.. c:function:: mo_to_ao_no_overlap:
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
.. code:: fortran
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
$C.A_{mo}.C^\dagger$
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
.. c:function:: orthonormalize_mos:
File : :file:`mo_one_e_ints/orthonormalize.irp.f`
.. code:: fortran
subroutine orthonormalize_mos
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_label`
* :c:data:`ao_num`
* :c:data:`mo_overlap`
* :c:data:`mo_num`
* :c:data:`mo_coef`
Called by:
.. hlist::
:columns: 3
* :c:func:`save_ortho_mos`
* :c:func:`scf`
Calls:
.. hlist::
:columns: 3
* :c:func:`ortho_lowdin`
Touches:
.. hlist::
:columns: 3
* :c:data:`mo_coef`
* :c:data:`mo_label`

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.. _module_mpi:
.. program:: mpi
.. default-role:: option
===
mpi
===
Contains all the functions and providers for parallelization with |MPI|.
Providers
---------
.. c:var:: mpi_initialized
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
logical :: mpi_initialized
Always true. Initialized MPI
Needed by:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: mpi_master
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
logical :: mpi_master
If true, rank is zero
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_rank`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`cas_bitmask`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`element_name`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`generators_bitmask`
* :c:data:`generators_bitmask_restart`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_label`
* :c:data:`mo_num`
* :c:data:`mo_occ`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mu_erf`
* :c:data:`n_cas_bitmask`
* :c:data:`n_core_orb`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_int`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_kl`
* :c:data:`pseudo_grid_rmax`
* :c:data:`pseudo_grid_size`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`psi_cas`
* :c:data:`psi_coef`
* :c:data:`psi_coef_max`
* :c:data:`psi_det`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_beta_unique`
* :c:data:`psi_det_size`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_relative_error`
* :c:data:`qp_max_mem`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`used_weight`
.. c:var:: mpi_rank
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
integer :: mpi_rank
integer :: mpi_size
Rank of MPI process and number of MPI processes
Needed by:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
.. c:var:: mpi_size
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
integer :: mpi_rank
integer :: mpi_size
Rank of MPI process and number of MPI processes
Needed by:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Subroutines / functions
-----------------------
.. c:function:: broadcast_chunks_double:
File : :file:`mpi/mpi.irp.f_template_97`
.. code:: fortran
subroutine broadcast_chunks_double(A, LDA)
Broadcast with chunks of ~2GB
.. c:function:: broadcast_chunks_integer:
File : :file:`mpi/mpi.irp.f_template_97`
.. code:: fortran
subroutine broadcast_chunks_integer(A, LDA)
Broadcast with chunks of ~2GB
.. c:function:: broadcast_chunks_integer8:
File : :file:`mpi/mpi.irp.f_template_97`
.. code:: fortran
subroutine broadcast_chunks_integer8(A, LDA)
Broadcast with chunks of ~2GB
.. c:function:: mpi_print:
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
subroutine mpi_print(string)
Print string to stdout if the MPI rank is zero.
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_slave_main`

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.. _module_nuclei:
.. program:: nuclei
.. default-role:: option
======
nuclei
======
This module contains data relative to the nuclei (coordinates, charge,
nuclear repulsion energy, etc).
The coordinates are expressed in atomic units.
EZFIO parameters
----------------
.. option:: nucl_num
Number of nuclei
.. option:: nucl_label
Nuclear labels
.. option:: nucl_charge
Nuclear charges
.. option:: nucl_coord
Nuclear coordinates in the format (:, {x,y,z})
.. option:: disk_access_nuclear_repulsion
Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
Default: None
.. option:: nuclear_repulsion
Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
Providers
---------
.. c:var:: center_of_mass
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: center_of_mass (3)
Center of mass of the molecule
Needs:
.. hlist::
:columns: 3
* :c:data:`element_name`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`inertia_tensor`
.. c:var:: element_mass
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
character*(4), allocatable :: element_name (0:127)
double precision, allocatable :: element_mass (0:127)
Array of the name of element, sorted by nuclear charge (integer)
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Needed by:
.. hlist::
:columns: 3
* :c:data:`center_of_mass`
* :c:data:`inertia_tensor`
.. c:var:: element_name
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
character*(4), allocatable :: element_name (0:127)
double precision, allocatable :: element_mass (0:127)
Array of the name of element, sorted by nuclear charge (integer)
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Needed by:
.. hlist::
:columns: 3
* :c:data:`center_of_mass`
* :c:data:`inertia_tensor`
.. c:var:: inertia_tensor
File : :file:`nuclei/inertia.irp.f`
.. code:: fortran
double precision, allocatable :: inertia_tensor (3,3)
Inertia tensor
Needs:
.. hlist::
:columns: 3
* :c:data:`center_of_mass`
* :c:data:`element_name`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`inertia_tensor_eigenvectors`
.. c:var:: inertia_tensor_eigenvalues
File : :file:`nuclei/inertia.irp.f`
.. code:: fortran
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
double precision, allocatable :: inertia_tensor_eigenvalues (3)
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
Needs:
.. hlist::
:columns: 3
* :c:data:`inertia_tensor`
.. c:var:: inertia_tensor_eigenvectors
File : :file:`nuclei/inertia.irp.f`
.. code:: fortran
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
double precision, allocatable :: inertia_tensor_eigenvalues (3)
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
Needs:
.. hlist::
:columns: 3
* :c:data:`inertia_tensor`
.. c:var:: nucl_coord
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_coord (nucl_num,3)
Nuclear coordinates in the format (:, {x,y,z})
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
* :c:data:`mpi_master`
* :c:data:`nucl_charge`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`output_wall_time_0`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_deriv2_x`
* :c:data:`ao_deriv_1_x`
* :c:data:`ao_dipole_x`
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_integrals_n_e_per_atom`
* :c:data:`ao_overlap`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_pseudo_integrals_local`
* :c:data:`ao_pseudo_integrals_non_local`
* :c:data:`ao_spread_x`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`center_of_mass`
* :c:data:`inertia_tensor`
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_dist_2`
* :c:data:`nuclear_repulsion`
.. c:var:: nucl_coord_transp
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_coord_transp (3,nucl_num)
Transposed array of nucl_coord
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
.. c:var:: nucl_dist
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`nucl_dist_inv`
.. c:var:: nucl_dist_2
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`nucl_dist_inv`
.. c:var:: nucl_dist_inv
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_dist_inv (nucl_num,nucl_num)
Inverse of the distance between nucleus I and nucleus J
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_dist_2`
* :c:data:`nucl_num`
.. c:var:: nucl_dist_vec_x
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`nucl_dist_inv`
.. c:var:: nucl_dist_vec_y
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`nucl_dist_inv`
.. c:var:: nucl_dist_vec_z
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
nucl_dist : Nucleus-nucleus distances
nucl_dist_2 : Nucleus-nucleus distances squared
nucl_dist_vec : Nucleus-nucleus distances vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`nucl_dist_inv`
.. c:var:: nuclear_repulsion
File : :file:`nuclei/nuclei.irp.f`
.. code:: fortran
double precision :: nuclear_repulsion
Nuclear repulsion energy
Needs:
.. hlist::
:columns: 3
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`mpi_master`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`output_wall_time_0`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ci_energy`
* :c:data:`core_energy`
* :c:data:`core_energy_erf`
* :c:data:`hf_energy`
* :c:data:`psi_energy_with_nucl_rep`
* :c:data:`pt2_e0_denominator`
* :c:data:`scf_energy`
.. c:var:: slater_bragg_radii
File : :file:`nuclei/atomic_radii.irp.f`
.. code:: fortran
double precision, allocatable :: slater_bragg_radii (100)
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
Needed by:
.. hlist::
:columns: 3
* :c:data:`slater_bragg_radii_per_atom`
* :c:data:`slater_bragg_radii_ua`
.. c:var:: slater_bragg_radii_per_atom
File : :file:`nuclei/atomic_radii.irp.f`
.. code:: fortran
double precision, allocatable :: slater_bragg_radii_per_atom (nucl_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_charge`
* :c:data:`nucl_num`
* :c:data:`slater_bragg_radii`
Needed by:
.. hlist::
:columns: 3
* :c:data:`slater_bragg_type_inter_distance`
.. c:var:: slater_bragg_radii_per_atom_ua
File : :file:`nuclei/atomic_radii.irp.f`
.. code:: fortran
double precision, allocatable :: slater_bragg_radii_per_atom_ua (nucl_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_charge`
* :c:data:`nucl_num`
* :c:data:`slater_bragg_radii_ua`
Needed by:
.. hlist::
:columns: 3
* :c:data:`slater_bragg_type_inter_distance_ua`
.. c:var:: slater_bragg_radii_ua
File : :file:`nuclei/atomic_radii.irp.f`
.. code:: fortran
double precision, allocatable :: slater_bragg_radii_ua (100)
Needs:
.. hlist::
:columns: 3
* :c:data:`slater_bragg_radii`
Needed by:
.. hlist::
:columns: 3
* :c:data:`slater_bragg_radii_per_atom_ua`
.. c:var:: slater_bragg_type_inter_distance
File : :file:`nuclei/atomic_radii.irp.f`
.. code:: fortran
double precision, allocatable :: slater_bragg_type_inter_distance (nucl_num,nucl_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_num`
* :c:data:`slater_bragg_radii_per_atom`
.. c:var:: slater_bragg_type_inter_distance_ua
File : :file:`nuclei/atomic_radii.irp.f`
.. code:: fortran
double precision, allocatable :: slater_bragg_type_inter_distance_ua (nucl_num,nucl_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_num`
* :c:data:`slater_bragg_radii_per_atom_ua`

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.. _module_perturbation:
.. program:: perturbation
.. default-role:: option
============
perturbation
============
All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are
perturbation computed using the routine `i_H_psi`. Other cases are not allowed.
The arguments of the `pt2_` are always:
.. code-block:: fortran
subroutine pt2_...( &
psi_ref, &
psi_ref_coefs, &
E_refs, &
det_pert, &
c_pert, &
e_2_pert, &
H_pert_diag, &
Nint, &
Ndet, &
N_st )
integer , intent(in) :: Nint,Ndet,N_st
integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet)
double precision , intent(in) :: psi_ref_coefs(Ndet,N_st)
double precision , intent(in) :: E_refs(N_st)
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag
`psi_ref`
bitstring of the determinants present in the various `N_st` states
`psi_ref_coefs`
coefficients of the determinants on the various `N_st` states
`E_refs`
Energy of the various `N_st` states
`det_pert`
Perturber determinant
`c_pert`
Perturbative coefficients for the various states
`e_2_pert`
Perturbative energetic contribution for the various states
`H_pert_diag`
Diagonal |H| matrix element of the perturber
`Nint`
Should be equal to `N_int`
`Ndet`
Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`>
`N_st`
Number of states
EZFIO parameters
----------------
.. option:: do_pt2
If `True`, compute the |PT2| contribution
Default: True
.. option:: pt2_max
The selection process stops when the largest |PT2| (for all the state) is lower
than `pt2_max` in absolute value
Default: 0.0001
.. option:: pt2_relative_error
Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
Default: 0.002
.. option:: correlation_energy_ratio_max
The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
Default: 1.00
Providers
---------
.. c:function:: fill_h_apply_buffer_selection:
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
N_st,Nint,iproc,select_max_out)
Fill the H_apply buffer with determiants for the selection
Needs:
.. hlist::
:columns: 3
* :c:data:`selection_criterion`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`n_int`
Calls:
.. hlist::
:columns: 3
* :c:func:`omp_set_lock`
* :c:func:`omp_unset_lock`
* :c:func:`resize_h_apply_buffer`
.. c:var:: h0_type
File : :file:`perturbation/h0_type.irp.f`
.. code:: fortran
character*32 :: h0_type
Type of zeroth-order Hamiltonian
Needs:
.. hlist::
:columns: 3
* :c:data:`s2_eig`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_e0_denominator`
.. c:var:: max_exc_pert
File : :file:`perturbation/exc_max.irp.f`
.. code:: fortran
integer :: max_exc_pert
.. c:var:: selection_criterion
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
Threshold to select determinants. Set by selection routines.
.. c:var:: selection_criterion_factor
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
Threshold to select determinants. Set by selection routines.
.. c:var:: selection_criterion_min
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
Threshold to select determinants. Set by selection routines.
.. c:var:: var_pt2_ratio
File : :file:`perturbation/var_pt2_ratio_provider.irp.f`
.. code:: fortran
double precision :: var_pt2_ratio
The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
Needs:
.. hlist::
:columns: 3
* :c:data:`correlation_energy_ratio_max`
Subroutines / functions
-----------------------
.. c:function:: perturb_buffer_by_mono_dummy:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_dummy`
.. c:function:: perturb_buffer_by_mono_epstein_nesbet:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_epstein_nesbet`
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_epstein_nesbet_2x2`
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
.. c:function:: perturb_buffer_by_mono_moller_plesset:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_moller_plesset`
.. c:function:: perturb_buffer_by_mono_qdpt:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`psi_selectors`
* :c:data:`n_det`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`pt2_qdpt`
.. c:function:: perturb_buffer_dummy:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_selectors`
* :c:data:`psi_det_generators`
* :c:data:`mo_num`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_dummy`
.. c:function:: perturb_buffer_epstein_nesbet:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_selectors`
* :c:data:`psi_det_generators`
* :c:data:`mo_num`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_epstein_nesbet`
.. c:function:: perturb_buffer_epstein_nesbet_2x2:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_selectors`
* :c:data:`psi_det_generators`
* :c:data:`mo_num`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_epstein_nesbet_2x2`
.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_selectors`
* :c:data:`psi_det_generators`
* :c:data:`mo_num`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
.. c:function:: perturb_buffer_moller_plesset:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_selectors`
* :c:data:`psi_det_generators`
* :c:data:`mo_num`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_moller_plesset`
.. c:function:: perturb_buffer_qdpt:
File : :file:`perturbation/perturbation.irp.f_shell_13`
.. code:: fortran
subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
routine.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_selectors`
* :c:data:`psi_det_generators`
* :c:data:`mo_num`
Calls:
.. hlist::
:columns: 3
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`getmobiles`
* :c:func:`pt2_qdpt`
.. c:function:: pt2_dummy:
File : :file:`perturbation/pt2_equations.irp.f_template_305`
.. code:: fortran
subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
Dummy perturbation to add all connected determinants.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`selection_criterion`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`perturb_buffer_by_mono_dummy`
* :c:func:`perturb_buffer_dummy`
Calls:
.. hlist::
:columns: 3
* :c:func:`i_h_psi_minilist`
.. c:function:: pt2_epstein_nesbet:
File : :file:`perturbation/pt2_equations.irp.f_template_305`
.. code:: fortran
subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
Compute the standard Epstein-Nesbet perturbative first order coefficient and
second order energetic contribution for the various N_st states.
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }$.
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }$.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`selection_criterion`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
* :c:func:`perturb_buffer_epstein_nesbet`
Calls:
.. hlist::
:columns: 3
* :c:func:`i_h_psi_minilist`
.. c:function:: pt2_epstein_nesbet_2x2:
File : :file:`perturbation/pt2_equations.irp.f_template_305`
.. code:: fortran
subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
for the various N_st states.
`e_2_pert(i)` = $\frac{1}{2} ( \langle \alpha|H|\alpha \rangle - E_n) - \sqrt{ (\langle \alpha|H|\alpha \rangle - E_n)^2 + 4 \langle i|H|\alpha \rangle^2 }$.
`c_pert(i)` = `e_2_pert(i)` $\times \frac{1}{ \langle i|H|\alpha \rangle}$.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
Calls:
.. hlist::
:columns: 3
* :c:func:`i_h_psi`
.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag:
File : :file:`perturbation/pt2_equations.irp.f_template_305`
.. code:: fortran
subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
for the various N_st states.
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
* :c:data:`psi_energy`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
Calls:
.. hlist::
:columns: 3
* :c:func:`i_h_psi`
.. c:function:: pt2_moller_plesset:
File : :file:`perturbation/pt2_equations.irp.f_template_305`
.. code:: fortran
subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
Computes the standard Moller-Plesset perturbative first order coefficient and second
order energetic contribution for the various N_st states.
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}$.
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}$.
Needs:
.. hlist::
:columns: 3
* :c:data:`ref_bitmask`
* :c:data:`psi_selectors_size`
* :c:data:`psi_selectors`
* :c:data:`mo_num`
* :c:data:`n_det_selectors`
* :c:data:`fock_matrix_mo`
Called by:
.. hlist::
:columns: 3
* :c:func:`perturb_buffer_by_mono_moller_plesset`
* :c:func:`perturb_buffer_moller_plesset`
Calls:
.. hlist::
:columns: 3
* :c:func:`decode_exc`
* :c:func:`get_excitation`
* :c:func:`i_h_psi_minilist`
.. c:function:: pt2_qdpt:
File : :file:`perturbation/pt2_equations.irp.f_template_305`
.. code:: fortran
subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
Computes the QDPT first order coefficient and second order energetic contribution
for the various N_st states.
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\langle i|H|i \rangle - \langle \alpha|H|\alpha \rangle}$.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`selection_criterion`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`perturb_buffer_by_mono_qdpt`
* :c:func:`perturb_buffer_qdpt`
Calls:
.. hlist::
:columns: 3
* :c:func:`get_excitation_degree`
* :c:func:`i_h_j`
* :c:func:`i_h_psi_minilist`
.. c:function:: remove_small_contributions:
File : :file:`perturbation/selection.irp.f`
.. code:: fortran
subroutine remove_small_contributions
Remove determinants with small contributions. N_states is assumed to be
provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_coef`
* :c:data:`selection_criterion`
* :c:data:`n_states`
* :c:data:`n_det`
* :c:data:`psi_det_size`
* :c:data:`n_det_generators`
* :c:data:`n_int`
* :c:data:`psi_det_sorted`
* :c:data:`psi_det`
* :c:data:`psi_det_sorted`
Calls:
.. hlist::
:columns: 3
* :c:func:`diagonalize_ci`
* :c:func:`i_h_psi`
* :c:func:`write_int`
Touches:
.. hlist::
:columns: 3
* :c:data:`ci_electronic_energy`
* :c:data:`ci_electronic_energy`
* :c:data:`ci_energy`
* :c:data:`ci_electronic_energy`
* :c:data:`n_det`
* :c:data:`psi_coef`
* :c:data:`psi_det`

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.. _module_pseudo:
.. program:: pseudo
.. default-role:: option
======
pseudo
======
This module defines the |EZFIO| parameters of the effective core potentials.
EZFIO parameters
----------------
.. option:: nucl_charge_remove
Nuclear charges removed per atom
.. option:: pseudo_klocmax
Maximum value of k for the local component
.. option:: pseudo_n_k
Number of gaussians in the local component
.. option:: pseudo_v_k
Coefficients in the local component
.. option:: pseudo_dz_k
Exponents in the local component
.. option:: pseudo_lmax
Maximum angular momentum
.. option:: pseudo_kmax
Maximum number of functions in the non-local component
.. option:: pseudo_n_kl
Number of functions in the non-local component
.. option:: pseudo_v_kl
Coefficients in the non-local component
.. option:: pseudo_dz_kl
Exponents in the non-local component
.. option:: do_pseudo
If `True`, pseudo-potentials are used.
Default: False
.. option:: pseudo_grid_size
Nb of points of the grid for the QMC interfaces
Default: 1000
.. option:: pseudo_grid_rmax
R_max of the QMC grid
Default: 10.0
.. option:: ao_pseudo_grid
Grid for the QMC interface
.. option:: mo_pseudo_grid
Grid for the QMC interface

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.. _module_psiref_cas:
.. program:: psiref_cas
.. default-role:: option
==========
psiref_cas
==========
Reference wave function is defined as a |CAS| wave function.
This module is required for |CAS-SD|, |MRPT| or |MRCC|.

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.. _module_psiref_utils:
.. program:: psiref_utils
.. default-role:: option
============
psiref_utils
============
Utilities related to the use of a reference wave function. This module
needs to be loaded with any `psi_ref_*` module.

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.. _module_scf_utils:
.. program:: scf_utils
.. default-role:: option
=========
scf_utils
=========
The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function.
This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example).
All SCF programs perform the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations based on the definition of the Fock matrix
The main keywords/options are:
* :option:`scf_utils thresh_scf`
* :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
EZFIO parameters
----------------
.. option:: max_dim_diis
Maximum size of the DIIS extrapolation procedure
Default: 15
.. option:: threshold_diis
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
Default: 0.
.. option:: thresh_scf
Threshold on the convergence of the Hartree Fock energy.
Default: 1.e-10
.. option:: n_it_scf_max
Maximum number of SCF iterations
Default: 500
.. option:: level_shift
Energy shift on the virtual MOs to improve SCF convergence
Default: 0.
.. option:: scf_algorithm
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
Default: DIIS
.. option:: mo_guess_type
Initial MO guess. Can be [ Huckel | HCore ]
Default: Huckel
.. option:: energy
Calculated HF energy
.. option:: frozen_orb_scf
If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
Default: False
Providers
---------
.. c:var:: eigenvalues_fock_matrix_ao
File : :file:`scf_utils/diis.irp.f`
.. code:: fortran
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`fock_matrix_ao`
* :c:data:`s_half_inv`
.. c:var:: eigenvectors_fock_matrix_ao
File : :file:`scf_utils/diis.irp.f`
.. code:: fortran
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`fock_matrix_ao`
* :c:data:`s_half_inv`
.. c:var:: eigenvectors_fock_matrix_mo
File : :file:`scf_utils/diagonalize_fock.irp.f`
.. code:: fortran
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num)
Eigenvector of the Fock matrix in the MO basis obtained with level shift.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`fock_matrix_mo`
* :c:data:`frozen_orb_scf`
* :c:data:`level_shift`
* :c:data:`list_inact`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_core_orb`
.. c:function:: extrapolate_fock_matrix:
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
.. code:: fortran
subroutine extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO_,size_Fock_matrix_AO, &
iteration_SCF,dim_DIIS &
)
Compute the extrapolated Fock matrix using the DIIS procedure
Needs:
.. hlist::
:columns: 3
* :c:data:`max_dim_diis`
* :c:data:`ao_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`roothaan_hall_scf`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`dsysvx`
.. c:var:: fock_matrix_ao
File : :file:`scf_utils/fock_matrix.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_ao (ao_num,ao_num)
Fock matrix in AO basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_mo`
* :c:data:`frozen_orb_scf`
* :c:data:`level_shift`
* :c:data:`mo_num`
* :c:data:`s_mo_coef`
Needed by:
.. hlist::
:columns: 3
* :c:data:`eigenvalues_fock_matrix_ao`
* :c:data:`fps_spf_matrix_ao`
.. c:var:: fock_matrix_diag_mo
File : :file:`scf_utils/fock_matrix.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is ::
| F-K | F + K/2 | F |
|---------------------------------|
| F + K/2 | F | F - K/2 |
|---------------------------------|
| F | F - K/2 | F + K |
F = 1/2 (Fa + Fb)
K = Fb - Fa
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
* :c:data:`frozen_orb_scf`
* :c:data:`list_inact`
* :c:data:`mo_num`
* :c:data:`n_core_orb`
Needed by:
.. hlist::
:columns: 3
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_ao`
.. c:var:: fock_matrix_mo
File : :file:`scf_utils/fock_matrix.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is ::
| F-K | F + K/2 | F |
|---------------------------------|
| F + K/2 | F | F - K/2 |
|---------------------------------|
| F | F - K/2 | F + K |
F = 1/2 (Fa + Fb)
K = Fb - Fa
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
* :c:data:`frozen_orb_scf`
* :c:data:`list_inact`
* :c:data:`mo_num`
* :c:data:`n_core_orb`
Needed by:
.. hlist::
:columns: 3
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_ao`
.. c:var:: fock_matrix_mo_alpha
File : :file:`scf_utils/fock_matrix.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_mo_alpha (mo_num,mo_num)
Fock matrix on the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_mo`
.. c:var:: fock_matrix_mo_beta
File : :file:`scf_utils/fock_matrix.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_mo_beta (mo_num,mo_num)
Fock matrix on the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_mo`
.. c:var:: fps_spf_matrix_ao
File : :file:`scf_utils/diis.irp.f`
.. code:: fortran
double precision, allocatable :: fps_spf_matrix_ao (AO_num,AO_num)
Commutator FPS - SPF
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`fock_matrix_ao`
* :c:data:`scf_density_matrix_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fps_spf_matrix_mo`
.. c:var:: fps_spf_matrix_mo
File : :file:`scf_utils/diis.irp.f`
.. code:: fortran
double precision, allocatable :: fps_spf_matrix_mo (mo_num,mo_num)
Commutator FPS - SPF in MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: scf_density_matrix_ao
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
.. code:: fortran
double precision, allocatable :: scf_density_matrix_ao (ao_num,ao_num)
S^{-1}.P.S^{-1} where P = C.C^t
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fps_spf_matrix_ao`
.. c:var:: scf_density_matrix_ao_alpha
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
.. code:: fortran
double precision, allocatable :: scf_density_matrix_ao_alpha (ao_num,ao_num)
S^{-1}.P_alpha.S^{-1}
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`elec_alpha_num`
* :c:data:`mo_coef`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`hf_energy`
* :c:data:`scf_density_matrix_ao`
* :c:data:`scf_energy`
.. c:var:: scf_density_matrix_ao_beta
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
.. code:: fortran
double precision, allocatable :: scf_density_matrix_ao_beta (ao_num,ao_num)
S^{-1}.P_beta.S^{-1}
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`elec_beta_num`
* :c:data:`mo_coef`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`hf_energy`
* :c:data:`scf_density_matrix_ao`
* :c:data:`scf_energy`
.. c:var:: scf_energy
File : :file:`scf_utils/fock_matrix.irp.f`
.. code:: fortran
double precision :: scf_energy
Hartree-Fock energy
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`extra_e_contrib_density`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
.. c:var:: threshold_diis_nonzero
File : :file:`scf_utils/diis.irp.f`
.. code:: fortran
double precision :: threshold_diis_nonzero
If threshold_DIIS is zero, choose sqrt(thresh_scf)
Needs:
.. hlist::
:columns: 3
* :c:data:`thresh_scf`
* :c:data:`threshold_diis`
Subroutines / functions
-----------------------
.. c:function:: damping_scf:
File : :file:`scf_utils/damping_scf.irp.f`
.. code:: fortran
subroutine damping_SCF
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_coef`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`scf_energy`
* :c:data:`scf_density_matrix_ao_beta`
* :c:data:`fock_matrix_mo`
* :c:data:`ao_num`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`fock_matrix_ao`
* :c:data:`mo_label`
* :c:data:`n_it_scf_max`
* :c:data:`thresh_scf`
* :c:data:`frozen_orb_scf`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_hartree_fock_energy`
* :c:func:`initialize_mo_coef_begin_iteration`
* :c:func:`mo_as_eigvectors_of_mo_matrix`
* :c:func:`reorder_core_orb`
* :c:func:`save_mos`
* :c:func:`write_double`
* :c:func:`write_time`
Touches:
.. hlist::
:columns: 3
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
* :c:data:`mo_coef`
.. c:function:: huckel_guess:
File : :file:`scf_utils/huckel.irp.f`
.. code:: fortran
subroutine huckel_guess
Build the MOs using the extended Huckel model
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_one_e_integrals`
* :c:data:`mo_coef`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`ao_overlap`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
Called by:
.. hlist::
:columns: 3
* :c:func:`create_guess`
Calls:
.. hlist::
:columns: 3
* :c:func:`save_mos`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
.. c:function:: roothaan_hall_scf:
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
.. code:: fortran
subroutine Roothaan_Hall_SCF
Roothaan-Hall algorithm for SCF Hartree-Fock calculation
Needs:
.. hlist::
:columns: 3
* :c:data:`max_dim_diis`
* :c:data:`mo_occ`
* :c:data:`ao_md5`
* :c:data:`mo_coef`
* :c:data:`level_shift`
* :c:data:`fps_spf_matrix_mo`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`scf_energy`
* :c:data:`mo_num`
* :c:data:`thresh_scf`
* :c:data:`scf_algorithm`
* :c:data:`fock_matrix_mo`
* :c:data:`ao_num`
* :c:data:`fock_matrix_ao`
* :c:data:`mo_label`
* :c:data:`n_it_scf_max`
* :c:data:`threshold_diis_nonzero`
* :c:data:`frozen_orb_scf`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fps_spf_matrix_ao`
Called by:
.. hlist::
:columns: 3
* :c:func:`run`
Calls:
.. hlist::
:columns: 3
* :c:func:`extrapolate_fock_matrix`
* :c:func:`initialize_mo_coef_begin_iteration`
* :c:func:`mo_as_eigvectors_of_mo_matrix`
* :c:func:`reorder_core_orb`
* :c:func:`save_mos`
* :c:func:`write_double`
* :c:func:`write_time`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`level_shift`
* :c:data:`mo_coef`

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.. _module_selectors_cassd:
.. program:: selectors_cassd
.. default-role:: option
===============
selectors_cassd
===============
Selectors for |CAS-SD| calculations. The selectors are defined as first the
generators from :ref:`Generators_CAS`, and then the rest of the wave function.

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.. _module_selectors_full:
.. program:: selectors_full
.. default-role:: option
==============
selectors_full
==============
All the determinants are possible selectors. Only the largest contributions are kept, where
a threshold is applied to the squared norm of the wave function, with the :option:`determinants
threshold_selectors` flag.
Providers
---------
.. c:var:: n_det_selectors
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
integer :: n_det_selectors
For Single reference wave functions, the number of selectors is 1 : the
Hartree-Fock determinant
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`output_wall_time_0`
* :c:data:`psi_det_sorted`
* :c:data:`threshold_selectors`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`exc_degree_per_selectors`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
* :c:data:`pt2_f`
.. c:var:: psi_selectors
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
Determinants on which we apply <i|H|psi> for perturbation.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_sorted`
* :c:data:`psi_selectors_size`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`exc_degree_per_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
.. c:var:: psi_selectors_coef
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
Determinants on which we apply <i|H|psi> for perturbation.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`n_states`
* :c:data:`psi_det_sorted`
* :c:data:`psi_selectors_size`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`exc_degree_per_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
.. c:var:: threshold_selectors
File : :file:`selectors_full/selectors.irp.f`
.. code:: fortran
double precision :: threshold_selectors
Thresholds on selectors (fraction of the square of the norm)
Needs:
.. hlist::
:columns: 3
* :c:data:`threshold_generators`
Needed by:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`

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.. _module_selectors_utils:
.. program:: selectors_utils
.. default-role:: option
===============
selectors_utils
===============
Helper functions for selectors.
Providers
---------
.. c:var:: coef_hf_selector
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: delta_e_per_selector
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: double_index_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
Degree of excitation respect to Hartree Fock for the wave function
for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
.. c:var:: e_corr_double_only
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: e_corr_per_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: e_corr_second_order
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: exc_degree_per_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
Degree of excitation respect to Hartree Fock for the wave function
for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
.. c:var:: i_h_hf_per_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: inv_selectors_coef_hf
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: inv_selectors_coef_hf_squared
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
Correlation energy per determinant with respect to the Hartree-Fock determinant
for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`exc_degree_per_selectors`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: n_double_selectors
File : :file:`selectors_utils/e_corr_selectors.irp.f`
.. code:: fortran
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
Degree of excitation respect to Hartree Fock for the wave function
for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`ref_bitmask`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
.. c:var:: psi_selectors_coef_transp
File : :file:`selectors_utils/selectors.irp.f`
.. code:: fortran
double precision, allocatable :: psi_selectors_coef_transp (N_states,psi_selectors_size)
Transposed psi_selectors
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`n_states`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
.. c:var:: psi_selectors_diag_h_mat
File : :file:`selectors_utils/selectors.irp.f`
.. code:: fortran
double precision, allocatable :: psi_selectors_diag_h_mat (psi_selectors_size)
Diagonal elements of the H matrix for each selectors
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_num`
* :c:data:`n_det_selectors`
* :c:data:`n_int`
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_size`
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_energy`
.. c:var:: psi_selectors_size
File : :file:`selectors_utils/selectors.irp.f`
.. code:: fortran
integer :: psi_selectors_size
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_det_size`
Needed by:
.. hlist::
:columns: 3
* :c:data:`psi_selectors`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`psi_selectors_diag_h_mat`
Subroutines / functions
-----------------------
.. c:function:: zmq_get_n_det_generators:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id)
Get N_det_generators from the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_generators`
* :c:data:`zmq_state`
* :c:data:`mpi_master`
.. c:function:: zmq_get_n_det_selectors:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id)
Get N_det_selectors from the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`zmq_state`
* :c:data:`mpi_master`
.. c:function:: zmq_put_n_det_generators:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id)
Put N_det_generators on the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_generators`
* :c:data:`zmq_state`
.. c:function:: zmq_put_n_det_selectors:
File : :file:`selectors_utils/zmq.irp.f_template_102`
.. code:: fortran
integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id)
Put N_det_selectors on the qp_run scheduler
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_selectors`
* :c:data:`zmq_state`

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.. _module_single_ref_method:
.. program:: single_ref_method
.. default-role:: option
=================
single_ref_method
=================
Include this module for single reference methods.
Using this module, the only generator determinant is the Hartree-Fock determinant.

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.. _module_tools:
.. program:: tools
.. default-role:: option
=====
tools
=====
Useful tools are grouped in this module.
Programs
--------
* :ref:`diagonalize_h`
* :ref:`fcidump`
* :ref:`four_idx_transform`
* :ref:`molden`
* :ref:`print_e_conv`
* :ref:`print_wf`
* :ref:`save_natorb`
* :ref:`save_one_e_dm`
* :ref:`save_ortho_mos`
* :ref:`write_integrals_erf`
Subroutines / functions
-----------------------
.. c:function:: routine:
File : :file:`write_integrals_erf.irp.f`
.. code:: fortran
subroutine routine
Called by:
.. hlist::
:columns: 3
* :c:func:`diagonalize_h`
* :c:func:`print_wf`
* :c:func:`write_integrals_erf`
Calls:
.. hlist::
:columns: 3
* :c:func:`save_erf_two_e_integrals_ao`
* :c:func:`save_erf_two_e_integrals_mo`
.. c:function:: routine_e_conv:
File : :file:`print_e_conv.irp.f`
.. code:: fortran
subroutine routine_e_conv
routine called by :c:func:`print_e_conv`
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
* :c:data:`ezfio_filename`
Called by:
.. hlist::
:columns: 3
* :c:func:`print_e_conv`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_get_iterations_energy_iterations`
* :c:func:`ezfio_get_iterations_n_det_iterations`
* :c:func:`ezfio_get_iterations_n_iter`
* :c:func:`ezfio_get_iterations_pt2_iterations`
.. c:function:: routine_save_one_e_dm:
File : :file:`save_one_e_dm.irp.f`
.. code:: fortran
subroutine routine_save_one_e_dm
routine called by :c:func:`save_one_e_dm`
Needs:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_mo_alpha`
Called by:
.. hlist::
:columns: 3
* :c:func:`save_one_e_dm`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
.. c:function:: write_ao_basis:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_Ao_basis(i_unit_output)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_list_shell_aos`
* :c:data:`ao_coef`
* :c:data:`ao_num`
* :c:data:`ao_prim_num`
* :c:data:`nucl_charge`
* :c:data:`ao_l`
* :c:data:`ao_expo`
* :c:data:`element_name`
* :c:data:`nucl_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`
.. c:function:: write_geometry:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_geometry(i_unit_output)
Needs:
.. hlist::
:columns: 3
* :c:data:`nucl_coord`
* :c:data:`nucl_charge`
* :c:data:`element_name`
* :c:data:`nucl_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`
.. c:function:: write_intro_gamess:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_intro_gamess(i_unit_output)
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`
.. c:function:: write_mo_basis:
File : :file:`molden.irp.f`
.. code:: fortran
subroutine write_Mo_basis(i_unit_output)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`mo_coef`
* :c:data:`ao_num`
* :c:data:`ao_l_char_space`
* :c:data:`nucl_charge`
* :c:data:`ao_nucl`
* :c:data:`element_name`
Called by:
.. hlist::
:columns: 3
* :c:func:`molden`

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==================
Coding conventions
==================
General conventions
===================
All executable files should have a name with lowercase.
Tabs are forbidden everywhere.
Try to set the maximum line length to 80 characters. Long lines can be
automatically reformatted in vim by pressing :kbd:`gqj`.
Use blank lines between blocks to improve readability.
For existing files, stay faithful to the existing indentation.
Shell scripts
=============
Executables should have no extension. To know if the file is binary, or in
what shell scripting language it was written, the :command:`file` command can
be used. In addition, all the shell scripts should be under
:file:`${QP_ROOT}/scripts/`.
The exit code of the script should be 0 upon success only.
Bash and Python2 are the only shell scripting language permitted for
executables.
Bash
----
* Bash scripts should start with ``#!/bin/bash``
* All error messages should go to standard error, and should be prefixed with
the name of the command. For example, in Bash use
.. code:: bash
function echo_err() {
2>& echo $(basename $0)": error"
}
* The command-line options should be handled with ``getopt``.
* The script should check that the command-line arguments are consistent.
* Long options should be preferred to short options.
* Always quote strings containing variables, command substitutions, spaces or
shell meta characters, unless careful unquoted expansion is required.
* Use ``"$@"`` unless you have a specific reason to use ``$*``.
* Use ``$(command)`` instead of backticks, because they can be easily nested.
* ``[[ ... ]]`` is preferred over ``[``, ``test`` and ``/usr/bin/[``.
* Declare function-specific variables with local. Declaration and assignment
should be on different lines.
* Pipelines should be split one per line if they don't all fit on one line.
* Put ``; do`` and ``; then`` on the same line as the ``while``, ``for`` or ``if``.
Python
------
Only Python2 is supported. The reason is that some dependencies use Python2,
and we do not want yet to add an extra dependency to Python3.
Python scripts should start with ``#!/usr/bin/env python2`` to mention
explicitly that Python2 has to be used.
:command:`pylint` should be used to increase the quality of the source code.
IRPF90
======
The code can be automatically indented with :command:`irp_indent`.
Lines sould not be longer than 80 characters.
Mathematical formulas in the `BEGIN_DOC...END_DOC` sections sould be written in
LaTeX format, between `$` symbols.
All the providers, subroutines and functions should have a
`BEGIN_DOC...END_DOC` block.
Providers should never be present in the same file as a main program.
String must not use double quotes (`"`) but single quotes (`'`).
After a `read` statement there should be no comma.
Only standard Fortran is allowed : Intel or GNU extensions are forbidden.
The name of a program should be the same as the name of the file. For example,
for the :ref:`fci` program, we have
.. code-block:: fortan
program fci
and the file is named :file:`fci.irp.f`.

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=====
EZFIO
=====
EZFIO.cfg
=========
The simplest way to add control parameters in the |EZFIO| directory is to create a
:file:`EZFIO.cfg` file in the module. An example can be found in existing modules
such as :ref:`hartree_fock`::
[max_dim_diis]
type: integer
doc: Maximum size of the |DIIS| extrapolation procedure
interface: ezfio,provider,ocaml
default: 15
[threshold_diis]
type: Threshold
doc: Threshold on the convergence of the |DIIS| error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
interface: ezfio,provider,ocaml
default: 0.
[thresh_scf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10
The syntax obeys the following rules:
Required
--------
.. option:: [<provider_name>]
The name of the provider in irp.f90 and in the EZFIO lib
.. option:: doc:<str>
The plain text documentation
.. option:: type:<str>
A type supported by the |OCaml| modules. The complete list of supported
types can be obtained by::
ei_handler.py list_supported_types
.. option:: interface:<str>
The interface is a list of strings sepeared by "," which can contain :
- ``ezfio`` : to build the |EZFIO| API
- ``provider`` : to build the corresponding providers
- ``ocaml`` : to build the corresponding bindings in |OCaml|
If an ``EZFIO.cfg`` file is used, the compilation of the module will generate
the ``ezfio_interface.irp.f`` file which contains the generated providers.
This file should not be added to the repository
Optional
--------
.. option:: default:<str>
The default value needed if ``ocaml`` is in interface list.
No default can be set for arrays.
.. option:: size:<str>
The size of the variable, which is one by default (scalar).
Examples : ``1``; ``=sum(ao_num)``; ``(ao_basis.ao_num,3)``
.. warning::
The module and the value are separed by a ``.`` not a ``_``.
For example ``(determinants.n_det)``
.. option:: ezfio_name:<str>
The name in the |EZFIO| API (by default is ``<provider_name>``)
\*.ezfio_config
===============
It is possible to directly add to the current module |EZFIO| configuration
files, named with the ``.ezfio_config`` suffix. An example is in the
:ref:`bitmask` module.
.. code:: text
bitmasks
N_int integer
bit_kind integer
N_mask_gen integer
generators integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen)
N_mask_cas integer
cas integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas)

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=====================
Index for programmers
=====================
Index of Modules
----------------
.. toctree::
:maxdepth: 1
:glob:
/modules/*
/programmers_guide/qp_*
/programmers_guide/conventions
.. Auto-generated file
.. include:: index_providers.rst

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==================
Developing plugins
==================
Creating a repository of plugins
--------------------------------
The purpose of :file:`$QP_ROOT/plugins` is to contain local copies of
external repositories of plugins.
Create a repository, for example :file:`qp_plugins_user`, hosted somewhere
(GitLab, GitHub, etc...), and clone the repository in the
:file:`$QP_ROOT/plugins` directory.
Creating new plugins
--------------------
To create a new plugin named :file:`my_plugin` in this repository, run::
qp_plugins create -n my_plugin -r qp_plugins_user
Now, the plugin needs to be installed to be compiled::
qp_plugins install my_plugin

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=======================
Programming in the |qp|
=======================
To program in the |qp|, it is required that you are familiar with the |IRPF90|
code generator. A GitBook can be found `here <http://scemama.gitbooks.io/irpf90>`_,
and programmers are encouraged to visit this manual.
|IRPF90| make programming very simple. The only information a programmer needs
in order to write a new program is the name of the required |IRPF90| entities
which may already exist in other modules. For example, writing a program which
prints the Hartree-Fock energy is as simple as:
.. code:: fortran
program print_hf_energy
implicit none
BEGIN_DOC
! Program which prints the Hartree-Fock energy
! to the standard output
END_DOC
print *, 'HF energy = ', HF_energy
end
The only required information was the existence of a provider for
:command:`hf_energy`. A detailed list of all the providers, subroutines
and functions of the |qp| can be found in the appendix of this manual.
Architecture
============
As |IRPF90| is used, the programmer doesn't have a full control of the sequence
of instructions in the produced Fortran code. This explains why the input data
is stored in a database rather than in sequential text files. Indeed, the
programmer can't know by advance in which order the files will be read, so a
simple random access to persistent data is needed. The |EZFIO| library generator
is a practical answer to this problem.
The |qp| uses a collection of programs inter-operating together. Each of these
programs is reading and/or modifying information in the |EZFIO| database.
This is done mostly using the command line or scripting.
.. important::
Each command modifies the state of the |EZFIO| database, so running twice the
same program on the same database may have different behaviors because of the
state of the database. For reproducibility, users are encouraged to run scripts
where a fresg new |EZFIO| database is created at the beginning of the
script. This way of running the |qp| makes calculations reproducible.
The computational part |qp| is organized in **modules**. A module is a
directory which contains multiple |IRPF90| files, a |README| and a |NEED| file.
The |README| file contains documentation about the module, that is
automatically included in the documentation of the |qp|. The documentation is
generated by the `Sphinx documentation builder <http://www.sphinx-doc.org>`_,
and it should be written using the |rst| format.
The |NEED| file contains the list of the modules which are needed for the
current module. When a module is needed, it means that all the |IRPF90| files
it contains should be included in the current module. This is done
automatically during the building process, by creating symbolic links in the
current directory.
To compile the program, the |Ninja| build system is used, and all the building
process is fully automated such that the programmer will never have to modify a
file by hand. Running :command:`ninja` inside a module will compile only the
module, and running :command:`ninja` at the root of the |qp| will build all the
modules, as well as the tools.
.. cache compile
.. interface AOs / MOs => resultsFile
.. interface integrals => AO / MO
.. interface integrals MO => FCIDUMP
.. TODO : molden module in resultsFile
.. include:: /work.rst

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.. _qp_name:
qp_name
=======
.. program:: qp_name
Displays the names of all the files in which the provider/subroutine/function
given as argument is used. With the `-r` flag, the name can be changed in the
whole quantum package.
Usage
-----
.. code:: bash
qp_name <name> [-r <new_name> | --rename=<new_name>]
.. option:: -h
Prints the help message.
.. option:: -r <new_name> --rename=<new_name>
Renames the provider/subroutine/function and all its occurences.
.. note::
It is safe to create a commit before renaming a provider, and then to
check what has changed using git diff.

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.. _qp_test:
=======
qp_test
=======
.. program:: qp_test
This command runs the consistency test of |qp|.
The tests are run with the |Bats| shell testing environment.
If the name of a test of its number is specified on the command line, only this
test will be run.
Usage
-----
.. code:: bash
qp_test [FLAGS] [TEST]
Flags :
[-a] Run all the tests
[-v] Verbose mode: shows the output of the runs
.. option:: -a
Runs all the tests. By default, run only the tests of the current
directory, and the directories below.
.. option:: -v
Verbose mode. Print the output of the running executions of |qp|.

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.. _cis:
.. program:: cis
===
cis
===
Configuration Interaction with Single excitations.
This program takes a reference Slater determinant of ROHF-like
occupancy, and performs all single excitations on top of it.
Disregarding spatial symmetry, it computes the `n_states` lowest
eigenstates of that CI matrix. (see :option:`determinants n_states`)
This program can be useful in many cases:
Ground state calculation
------------------------
To be sure to have the lowest |SCF| solution, perform an :ref:`scf`
(see the :ref:`hartree_fock` module), then a :ref:`cis`, save
the natural orbitals (see :ref:`save_natorb`) and re-run an
:ref:`scf` optimization from this |MO| guess.
Excited states calculations
---------------------------
The lowest excited states are much likely to be dominated by
single-excitations. Therefore, running a :ref:`cis` will save
the `n_states` lowest states within the |CIS| space in the |EZFIO|
directory, which can afterwards be used as guess wave functions for
a further multi-state |FCI| calculation if :option:`determinants read_wf`
is set to |true| before running the :ref:`fci`
executable.
If :option:`determinants s2_eig` is set to |true|, the |CIS|
will only retain states having the expected |S^2| value (see
:option:`determinants expected_s2`). Otherwise, the |CIS| will take
the lowest :option:`determinants n_states`, whatever multiplicity
they are.
.. note::
To discard some orbitals, use the :ref:`qp_set_mo_class`
command to specify:
* *core* orbitals which will be always doubly occupied
* *act* orbitals where an electron can be either excited from or to
* *del* orbitals which will be never occupied
Needs:
.. hlist::
:columns: 3
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`run`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`level_shift`
* :c:data:`mo_coef`
* :c:data:`read_wf`

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.. _cisd:
.. program:: cisd
====
cisd
====
Configuration Interaction with Single and Double excitations.
This program takes a reference Slater determinant of ROHF-like occupancy,
and performs all single and double excitations on top of it, disregarding
spatial symmetry and compute the "n_states" lowest eigenstates of that CI
matrix (see :option:`determinants n_states`).
This program can be useful in many cases:
* GROUND STATE CALCULATION: if even after a :c:func:`cis` calculation, natural
orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
solution,
do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
orbitals as a guess for the :c:func:`scf`.
* EXCITED STATES CALCULATIONS: the lowest excited states are much likely to
be dominanted by single- or double-excitations.
Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
the CISD space
in the EZFIO folder, which can afterward be used as guess wave functions
for a further multi-state fci calculation if you specify "read_wf" = True
before running the fci executable (see :option:`determinants read_wf`).
Also, if you specify "s2_eig" = True, the cisd will only retain states
having the good value :math:`S^2` value
(see :option:`determinants expected_s2` and :option:`determinants s2_eig`).
If "s2_eig" = False, it will take the lowest n_states, whatever
multiplicity they are.
Note: if you would like to discard some orbitals, use
:ref:`qp_set_mo_class` to specify:
* "core" orbitals which will be always doubly occupied
* "act" orbitals where an electron can be either excited from or to
* "del" orbitals which will be never occupied
Needs:
.. hlist::
:columns: 3
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`run`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`level_shift`
* :c:data:`mo_coef`
* :c:data:`read_wf`

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.. _diagonalize_h:
.. program:: diagonalize_h
=============
diagonalize_h
=============
Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
If :option:`determinants s2_eig` = True, it will retain only states
which corresponds to the desired value of :option:`determinants expected_s2`.
Needs:
.. hlist::
:columns: 3
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`routine`
Touches:
.. hlist::
:columns: 3
* :c:data:`read_wf`

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.. _fci:
.. program:: fci
===
fci
===
Selected Full Configuration Interaction with stochastic selection
and PT2.
This program performs a |CIPSI|-like selected |CI| using a
stochastic scheme for both the selection of the important Slater
determinants and the computation of the |PT2| correction. This
|CIPSI|-like algorithm will be performed for the lowest states of
the variational space (see :option:`determinants n_states`). The
|FCI| program will stop when reaching at least one the two following
conditions:
* number of Slater determinants > :option:`determinants n_det_max`
* |PT2| < :option:`perturbation pt2_max`
The following other options can be of interest:
:option:`determinants read_wf`
When set to |false|, the program starts with a ROHF-like Slater
determinant as a guess wave function. When set to |true|, the
program starts with the wave function(s) stored in the |EZFIO|
directory as guess wave function(s).
:option:`determinants s2_eig`
When set to |true|, the selection will systematically add all the
necessary Slater determinants in order to have a pure spin wave
function with an |S^2| value corresponding to
:option:`determinants expected_s2`.
For excited states calculations, it is recommended to start with
:ref:`.cis.` or :ref:`.cisd.` guess wave functions, eventually in
a restricted set of |MOs|, and to set :option:`determinants s2_eig`
to |true|.
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_coef`
* :c:data:`is_zmq_slave`
* :c:data:`do_pt2`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`psi_det`
Calls:
.. hlist::
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`run_slave_cipsi`
* :c:func:`run_stochastic_cipsi`
Touches:
.. hlist::
:columns: 3
* :c:data:`ci_electronic_energy`
* :c:data:`ci_electronic_energy`
* :c:data:`ci_energy`
* :c:data:`ci_electronic_energy`
* :c:data:`n_det`
* :c:data:`psi_occ_pattern`
* :c:data:`c0_weight`
* :c:data:`distributed_davidson`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_occ_pattern`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_stoch_istate`
* :c:data:`read_wf`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`

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.. _fcidump:
.. program:: fcidump
=======
fcidump
=======
Produce a regular FCIDUMP file from the |MOs| stored in the |EZFIO| folder.
To specify an active space, the class of the mos have to set in the |EZFIO| folder (see :ref:`qp_set_mo_class`).
The fcidump program supports 3 types of MO_class :
* the "core" orbitals which are always doubly occupied in the calculation
* the "del" orbitals that are never occupied in the calculation
* the "act" orbitals that will be occupied by a varying number of electrons
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_beta_num`
* :c:data:`ezfio_filename`
* :c:data:`core_fock_operator`
* :c:data:`elec_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`elec_alpha_num`
* :c:data:`mo_one_e_integrals`
* :c:data:`n_core_orb`
* :c:data:`mo_integrals_threshold`
* :c:data:`list_inact`
* :c:data:`mo_integrals_map`
* :c:data:`core_energy`

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.. _four_idx_transform:
.. program:: four_idx_transform
==================
four_idx_transform
==================
4-index transformation of two-electron integrals from |AO| to |MO| integrals.
This program will compute the two-electron integrals on the |MO| basis and store it into the |EZFIO| folder.
This program can be useful if the AO --> MO transformation is an expensive step by itself.
Needs:
.. hlist::
:columns: 3
* :c:data:`io_mo_two_e_integrals`
* :c:data:`mo_two_e_integrals_in_map`
Touches:
.. hlist::
:columns: 3
* :c:data:`io_mo_two_e_integrals`

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.. _ks_scf:
.. program:: ks_scf
======
ks_scf
======
Produce `Kohn_Sham` MO orbital
output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
output: kohn_sham.energy
optional: mo_basis.mo_coef
Needs:
.. hlist::
:columns: 3
* :c:data:`io_mo_one_e_integrals`
* :c:data:`mu_erf_dft`
* :c:data:`density_for_dft`
* :c:data:`io_ao_one_e_integrals`
Calls:
.. hlist::
:columns: 3
* :c:func:`check_coherence_functional`
* :c:func:`create_guess`
* :c:func:`orthonormalize_mos`
* :c:func:`run`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`density_for_dft`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`level_shift`
* :c:data:`mo_coef`
* :c:data:`mo_label`

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.. _molden:
.. program:: molden
======
molden
======
Produce a Molden file
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
Calls:
.. hlist::
:columns: 3
* :c:func:`write_ao_basis`
* :c:func:`write_geometry`
* :c:func:`write_intro_gamess`
* :c:func:`write_mo_basis`

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.. _print_e_conv:
.. program:: print_e_conv
============
print_e_conv
============
program that prints in a human readable format the convergence of the CIPSI algorithm.
for all istate, this program produces
* a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det
* for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
Calls:
.. hlist::
:columns: 3
* :c:func:`routine_e_conv`

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.. _print_wf:
.. program:: print_wf
========
print_wf
========
Print the ground state wave function stored in the |EZFIO| folder in the intermediate normalization.
It also prints a lot of information regarding the excitation operators from the reference determinant
and a first-order perturbative analysis of the wave function.
If the wave function strongly deviates from the first-order analysis, something funny is going on :)
Needs:
.. hlist::
:columns: 3
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`routine`
Touches:
.. hlist::
:columns: 3
* :c:data:`read_wf`

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.. _pt2:
.. program:: pt2
===
pt2
===
Second order perturbative correction to the wave function contained in the EZFIO directory.
This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
Needs:
.. hlist::
:columns: 3
* :c:data:`is_zmq_slave`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`psi_energy`
* :c:data:`threshold_generators`
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`run`
* :c:func:`run_slave_cipsi`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`distributed_davidson`
* :c:data:`level_shift`
* :c:data:`mo_coef`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_stoch_istate`
* :c:data:`read_wf`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`

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.. _rs_ks_scf:
.. program:: rs_ks_scf
=========
rs_ks_scf
=========
Produce `Range_separated_Kohn_Sham` MO orbital
output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
output: kohn_sham.energy
optional: mo_basis.mo_coef
Needs:
.. hlist::
:columns: 3
* :c:data:`io_mo_one_e_integrals`
* :c:data:`mu_erf_dft`
* :c:data:`density_for_dft`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`check_coherence_functional`
* :c:func:`create_guess`
* :c:func:`orthonormalize_mos`
* :c:func:`run`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`density_for_dft`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`level_shift`
* :c:data:`mo_coef`
* :c:data:`mo_label`

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.. _save_natorb:
.. program:: save_natorb
===========
save_natorb
===========
Save natural MOs into the EZFIO
This program reads the wave function stored in the EZFIO folder,
extracts the corresponding natural orbitals and set them as the new MOs
If this is a multi-state calculation, the density matrix that produces the natural orbitals
is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
Needs:
.. hlist::
:columns: 3
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_e_n`
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic`
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo`
* :c:func:`ezfio_set_mo_one_e_ints_io_mo_one_e_integrals`
* :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals`
* :c:func:`save_natural_mos`
* :c:func:`save_ref_determinant`
Touches:
.. hlist::
:columns: 3
* :c:data:`mo_occ`
* :c:data:`read_wf`

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.. _save_one_e_dm:
.. program:: save_one_e_dm
=============
save_one_e_dm
=============
programs that computes the one body density on the mo basis for alpha and beta electrons
from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
This can be used to perform damping on the density in RS-DFT calculation (see the density_for_dft module).
Needs:
.. hlist::
:columns: 3
* :c:data:`read_wf`
Calls:
.. hlist::
:columns: 3
* :c:func:`routine_save_one_e_dm`
Touches:
.. hlist::
:columns: 3
* :c:data:`read_wf`

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.. _save_ortho_mos:
.. program:: save_ortho_mos
==============
save_ortho_mos
==============
Save orthonormalized MOs in the EZFIO.
This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
Calls:
.. hlist::
:columns: 3
* :c:func:`orthonormalize_mos`
* :c:func:`save_mos`
Touches:
.. hlist::
:columns: 3
* :c:data:`mo_coef`
* :c:data:`mo_label`

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.. _scf:
.. program:: scf
===
scf
===
The :ref:`scf` program performs *Restricted* Hartree-Fock
calculations (the spatial part of the |MOs| is common for alpha and beta
spinorbitals).
It performs the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them
in memory
#. Check in the |EZFIO| database if there is a set of |MOs|.
If there is, it will read them as initial guess. Otherwise, it will
create a guess.
#. Perform the |SCF| iterations
For the keywords related to the |SCF| procedure, see the ``scf_utils``
directory where you will find all options.
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence,
if the calculation crashes for any unexpected reason, the calculation
can be restarted by running again the |SCF| with the same |EZFIO|
database.
To start again a fresh |SCF| calculation, the |MOs| can be reset by
running the :ref:`qp_reset` command.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_
method. If the |SCF| does not converge, try again with a higher value of
:option:`level_shift`.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
Calls:
.. hlist::
:columns: 3
* :c:func:`create_guess`
* :c:func:`orthonormalize_mos`
* :c:func:`run`
Touches:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`mo_coef`
* :c:data:`level_shift`
* :c:data:`mo_coef`
* :c:data:`mo_label`

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.. _write_integrals_erf:
.. program:: write_integrals_erf
===================
write_integrals_erf
===================
Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
Needs:
.. hlist::
:columns: 3
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_ao_two_e_integrals`
Calls:
.. hlist::
:columns: 3
* :c:func:`routine`
Touches:
.. hlist::
:columns: 3
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_mo_two_e_integrals`

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=========
configure
=========
.. program:: configure
Program that can either configure the compilations options or download/install
external dependencies (see the installation description).
Usage
-----
.. code:: bash
./configure [-h | -c <file> | -i <package>]
.. option:: -c <file>, --config <file>
Define a configuration file, in :file`${QP_ROOT}/config/`
.. option:: -h, --help
Print the help message
.. option:: -i <package>, --install <package>
Try to install <package>. Use at your own risk.
Example
-------
.. code:: bash
./configure
./configure -c config/gfortran.cfg

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.. _excited_states:
==============
Excited states
==============
It is possible to run excited states calculations with the quantum
package. To do this, set :option:`determinants n_states` to the number
of requested states. The selection criterion will be the maximum of the
selection criteria for each state. If the Davidson diagonalization has
difficulties to converge, increase the :option:`davidson n_states_diag`
value.
When computing multiple states, it is good to have the
:option:`determinants s2_eig` flag |true|. This will force the Davidson
algorithm to choose only vectors with a value of |S^2| equal to
:option:`determinants expected_s2`. Otherwise, different spin states
will come out in the diagonalization.
The |qp| doesn't take account of the symmetry. Due to numerical noise,
excited states of different symmetries may enter in the calculation.
Note that it is possible to make state-average calculation of states
with different symmetries and/or different spin multiplicities.
To include excited state of all possible symmetries, a simple trick is
to run a preliminary multi-state |CIS| calculation using the :ref:`CIS`
program, and then running the selected |FCI| restarting from the |CIS|
states, setting :option:`determinants read_wf` to |true|.
Usually, it is good practice to use state-averaged natural |MOs| so that
all states have |MOs| of comparable quality. This allows for a faster
convergence of excitation energies.
.. seealso::
The documentation of the :c:func:`scf`, :c:func:`cis` and
:c:func:`fci` programs.

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Index of commands
=================
.. toctree::
:maxdepth: 1
:glob:
configure
qpsh
qp_*
Index of programs
=================
.. toctree::
:maxdepth: 1
:glob:
/programs/*

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Interfaces
==========
.. TODO
A few interfaces to external codes are available.
\* -> |qp|
----------
`GAMESS`_ / Gaussian
Using the |resultsFile| Python library, the geometry and |MOs| can be read.
This is useful to make calculations with |CASSCF| orbitals
|qp| -> \*
----------
`Molden`_
3D plots of Molecular Orbitals
FCIDUMP
Interface with the |FCI| - |QMC| program `NECI`_, or the semi-stochastic
Heat-Bath |CI| program `Dice`_.
`QMCPack`_ / `CHAMP <https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html>`_ /
`QMC=Chem`_
Trial wave functions can be used for |QMC|, with or without pseudo-potentials.
These interfaces are provided as `external plugins`_.

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Natural orbitals
================
Summary
-------
To produce state-average natural orbitals, run ::
qp_run save_natorb file.ezfio
The MOs will be replaced, so the two-electron integrals and the wave
function are invalidated as well.
Extracting natural orbitals
---------------------------
Once obtained the near |FCI| wave function, one can obtain many
Onquantities related to it. e of these quantities are the natural
Onorbitals which have the properties of diagonalizing the one-body
Ondensity matrix:
.. math::
\rho_{ij} = \delta_{ij}
where the element of the one-body density matrix :math:`\rho_{ij}` is
define as:
.. math::
\rho_{ij} = \langle \Psi | \left( a^{\dagger}_{j,\alpha} a_{i,\alpha} + a^{\dagger}_{j,\beta} a_{i,\beta} \right) | \Psi \rangle
These orbitals are in general known to be better than the usual |HF|
|MOs| as they are obtained from a correlated wave function. To use these
orbitals for future calculations, one has to replace the current |MOs|
by the natural orbitals. To do so, just run:
.. code::
qp_run save_natorb file.ezfio
Hands on
--------
.. important::
As the |MOs| are changed, for the sake of coherence of future
calculations, the save_natorb program *automatically removes the
current wave function* stored in the |EZFIO| database and replaces
it by a single Slater determinant corresponding to a |HF| occupation
of the new spin orbitals. Also, all the keywords to read the one-
and two-electron integrals on the |MO| basis are set to ``None`` in
order to be sure to avoid reading integrals incompatible with the
current set of |MOs|.
.. seealso::
The documentation of the :c:func:`save_natorb` program.

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=============================
Working with external plugins
=============================
|qp| has very few executables out of the box. Most of the time,
external plugins need to be downloaded and installed in the
:file:`$QP_ROOT/plugins` directory.
Plugins are usually hosted in external repositories. To download a
plugin, the remote repository needs to be downloaded, and the plugins of
the repository can be selected for installation.
To download an external repository of plugins, run the following
command:
.. code-block:: bash
qp_plugins download http://somewhere/over/the/rainbow/ext_repo
This downloads a copy of the repository of external plugins :file:`ext_repo`
in :file:`$QP_ROOT/plugins`.
The list of available uninstalled plugins can be seen using:
.. code-block:: bash
qp_plugins list -u
Now, the specific plugin :file:`ext_module` contained in the repository
:file:`ext_repo` can be installed using:
.. code-block:: bash
qp_plugins install ext_module
The module is now accessible via a symbolic link in :file:`$QP_ROOT/src`,
and can be compiled as any module, running |Ninja|.
To remove the module, run
.. code-block:: bash
qp_plugins uninstall ext_module
.. seealso::
For a more detailed explanation and an example, see :ref:`qp_plugins`.

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Printing the near-|FCI| wave function
=====================================
Once obtained the near-|FCI| energy, one can also take a closer look at
the wave function stored in the |EZFIO| database. If the wave function
contains less than :math:`10^4` determinants, you can directly read it
with the :ref:`qp_edit` command. Just run
.. code::
qp_edit file.ezfio
.. important::
The :ref:`qp_edit` mode virtually makes human-friendly the
architecture of the |EZFIO| database through the use of a
the text editor defined by the :envvar:`EDITOR` environment
variable.
Then, look for the word *hand* when you are in the :ref:`qp_edit`
mode. If the research is negative, then it means that the wave
function stored in the |EZFIO| database is too large to be edited
interactively in :ref:`qp_edit` mode. An alternative is to use the
:command:`print_wf` command:
.. code::
qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
This program will, by default, print out the first :math:`10^4`
determinants whatever the size of the wave function stored in the
|EZFIO| folder. If you want to change the number of printed Slater
determinants, just change the :option:`determinants n_det_print_wf`
keyword using the :ref:`qp_edit` tool.
.. seealso::
The documentation of the :ref:`print_wf` program.

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.. _qp_convert_output_to_ezfio:
qp_convert_output_to_ezfio
==========================
.. program:: qp_convert_output_to_ezfio
This Python script uses the `resultsFile`_ Python library to gather the
geometry, |AOs| and |MOs| from output files of |GAMESS| or Gaussian, and
puts this data in an |EZFIO| database. Some constraints are necessary
in the output file : the run needs to be a single point |HF|, |DFT| or
|CAS| |SCF|.
Usage
-----
.. code:: bash
qp_convert_output_to_ezfio [-o EZFIO_DIR] FILE
.. option:: -o, --output=EZFIO_DIR
Renames the |EZFIO| directory. If this option is not present, the
default name fill be :file:`FILE.ezfio`
.. note::
All the parameters of the wave functgion need to be presente in the
output file : complete description of the |AO| basis set, full set of
molecular orbitals, etc.
The following keywords are necessary for GAU$$IAN ::
GFPRINT pop=Full
Example
-------
.. code:: bash
qp_convert_output_to_ezfio h2o.out -o h2o

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.. _qp_create_ezfio:
qp_create_ezfio
===============
.. program:: qp_create_ezfio
This command creates an |EZFIO| directory from a standard `xyz` file or
from a `z-matrix` file in Gaussian format.
Usage
-----
.. code:: bash
qp_create_ezfio [-a] -b <string> [-c <int>] [-d <float>]
[-h] [-m <int>] [-o EZFIO_DIR] [-p <string>] [-x] [--] FILE
.. option:: -a, --au
If present, input geometry is in atomic units.
.. option:: -b, --basis=<string>
Name of basis set. The basis set is defined as a single string if
all the atoms are taken from the same basis set, otherwise specific
elements can be defined as follows::
-b "cc-pcvdz | H:cc-pvdz | C:6-31g"
-b "cc-pvtz | 1,H:sto-3g | 3,H:6-31g"
By default, the basis set is obtained from the local database of the.
|qp| This option is mandatory .
If ``<string>`` is set to ``show``, the list of all available basis
sets is displayed.
.. option:: -c, --charge=<int>
Total charge of the molecule. Default is 0.
.. option:: -d, --dummy=<float>
Add dummy atoms (X) between atoms when the distance between two atoms
is less than :math:`x \times \sum R_\mathrm{cov}`, the covalent radii
of the atoms. The default is x=0, so no dummy atom is added.
.. option:: -h, --help
Print the help text and exit
.. option:: -m, --multiplicity=<int>
Spin multiplicity :math:`2S+1` of the molecule. Default is 1.
.. option:: -o, --output=EZFIO_DIR
Name of the created |EZFIO| directory.
.. option:: -p <string>, --pseudo=<string>
Name of the pseudo-potential. Follows the same conventions as the basis set.
.. option:: -x, --cart
Compute |AOs| in the Cartesian basis set (6d, 10f, ...)
Using custom atomic basis sets
------------------------------
If a file with the same name as the basis set exists, this file will
be read. For example, if the file containing the basis set is named
``custom.basis``, and the *xyz* geometry is in ``molecule.xyz``, the
following should be used::
qp_create_ezfio -b custom.basis molecule.xyz
Basis set files should be given in |GAMESS| format, where the full
names of the atoms are given, and the basis sets for each element are
separated by a blank line. Here is an example ::
HYDROGEN
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
BORON
S 8
1 4570.0000000 0.0006960
2 685.9000000 0.0053530
3 156.5000000 0.0271340
4 44.4700000 0.1013800
5 14.4800000 0.2720550
6 5.1310000 0.4484030
7 1.8980000 0.2901230
8 0.3329000 0.0143220
S 8
1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970
3 156.5000000 -0.0054440
4 44.4700000 -0.0219160
5 14.4800000 -0.0597510
6 5.1310000 -0.1387320
7 1.8980000 -0.1314820
8 0.3329000 0.5395260
S 1
1 0.1043000 1.0000000
P 3
1 6.0010000 0.0354810
2 1.2410000 0.1980720
3 0.3364000 0.5052300
P 1
1 0.0953800 1.0000000
D 1
1 0.3430000 1.0000000
Using custom pseudo-potentials
------------------------------
As for the basis set, if a file with the same name as the
pseudo-potential exists, this file will be read. For example, if the
file containing the custom pseudo-potential is named ``custom.pseudo``,
the basis set is named ``custom.basis``, and the *xyz* geometry is in
``molecule.xyz``, the following command should be used
.. code:: bash
qp_create_ezfio -b custom.basis -p custom.pseudo molecule.xyz
Pseudo-potential files should be given in a format very close to
|GAMESS| format. The first line should be formatted as ``%s GEN %d %d``
where the first string is the chemical symbol, the first integer is
the number of core electrons to be removed and the second integer is
LMAX+1 as in |GAMESS| format. The pseudo-potential for each element are
separated by a blank line. Here is an example ::
Ne GEN 2 1
3
8.00000000 1 10.74945199
85.99561593 3 10.19801460
-56.79004456 2 10.18694048
1
55.11144535 2 12.85042963
F GEN 2 1
3
7.00000000 1 11.39210685
79.74474797 3 10.74911370
-49.45159098 2 10.45120693
1
50.25646328 2 11.30345826

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.. _qp_edit:
=======
qp_edit
=======
.. program:: qp_edit
This command reads the content of the |EZFIO| directory and creates
a temporary file containing the data. The data is presented as a
*ReStructured Text* (rst) document, where each section corresponds to
the corresponding |qp| module. The content of the file can be modified
to change the input parameters. When the text editor is closed, the
updated data is saved into the |EZFIO| directory.
.. note::
The text editor which will be opened is defined by the :envvar:`EDITOR`
environment variable. If this variable is not set, the :command:`vi`
text editor will be used by default.
.. warning::
When the wave function is too large (more than 10 000 determinants), the
determinants are not displayed.
.. note::
On some machines the terminal will be stuck in inverted colors after using
qp_edit. To Avoid this problem, put in your :file:`$HOME/.vimrc`::
set t_ti=
set t_te=
Usage
-----
.. code:: bash
qp_edit [-c] [-h] [-n <int>] [-s <range>] [--] EZFIO_DIR
.. option:: -c, --check
Checks the input data
.. option:: -h, --help
Print the help text and exits
.. option:: -n, --ndet=<int>
Truncates the wavefunction to the target number of determinants
.. option:: -s, --state=<range>
Select the states to extract from the |EZFIO| directory, using the same conventions
as :ref:`qp_set_mo_class`. See example below.
Example
-------
.. code:: bash
qp_edit --state="[1,3-5]" test.ezfio
Removes all states except states 1,3,4 and 5 from :file:`test.ezfio`.
The resulting |EZFIO| directory has 4 states.

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================
qp_export_as_tgz
================
.. program:: qp_export_as_tgz
In some HPC facilities, the access to the internet is limited for
security reasons. In such an environment, the installation of |QP| is
sometimes very painful because the OCaml compiler and the libraries
can't be installed by a non-root user.
This command creates a self-contained binary distribution in the form of
a `tar.gz` file that can be copied on another machine.
Usage
-----
.. code:: bash
qp_export_as_tgz [-h|--help]
.. option:: -h, --help
Prints the help message
.. note::
There can be conflicts due to the version of glibc. The machine on which |QP| is
compiled should be the oldest one.

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.. _qp_plugins:
==========
qp_plugins
==========
.. program:: qp_plugins
This command deals with all external plugins of |qp|. Plugin
repositories can be downloaded, and the plugins in these repositories
can be installed/uninstalled or created.
Usage
-----
.. code:: bash
qp_plugins list [-i] [-u] [-q]
qp_plugins download <url>
qp_plugins install <name>...
qp_plugins uninstall <name>
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
.. option:: list
List all the available plugins.
.. option:: -i, --installed
List all the *installed* plugins.
.. option:: -u, --uninstalled
List all the *uninstalled* plugins.
.. option:: -q, --repositories
List all the downloaded repositories.
.. option:: download <url>
Download an external repository. The URL points to a tar.gz file or a
git repository, for example:
* http://example.com/site/example.tar.gz
* git@gitlab.com:user/example_repository
.. option:: install <plugin_name>
Install the plugin ``plugin_name``.
.. option:: uninstall <plugin_name>
Uninstall the plugin ``plugin_name``.
.. option:: -n, --name=<plugin_name>
Create a new plugin named ``plugin_name`` (in local repository by default).
.. option:: -r, --repository=<repo>
Specify in which repository the new plugin will be created.
Example
-------
Let us download, install and compile some specific external plugins from
`<https://gitlab.com/eginer/qp_plugins_eginer>`_ .
First, download the git repo associated to these plugins. To do so,
first go to the `plugins` directory in the |QP| and execute:
.. code:: bash
qp_plugins download https://gitlab.com/eginer/qp_plugins_eginer
This will create in the directory `plugins` a local copy of
the git repo located at the URL you indicated. Then, go in
`qp_plugins_eginer/stable/`
.. code:: bash
cd qp_plugins_eginer/stable/
In the directory `stable`, there are many directories which all
correspond to a specific plugin that have been developed by the person
in charge of the repository. All these plugins might use some global
variables and routines contained in the core modules of the |QP|.
Now let us install the plugin `rsdft_cipsi`:
.. code:: bash
qp_plugins install rsdft_cipsi
This will link this directory to the |QP| which means that when the code
will be compiled, this plugin will be compiled to and therefore all the
executables/scripts/input keywords contained in this module will be
available as if there were part of the core of the |QP|.
Then, to compile the new plugin, just recompile the |QP| as usual by
going at the root of the |QP| directory:
.. code:: bash
cd $QP_ROOT
ninja
Finally, if you go back to the plugin directory you just installed, you
should see all the executables/scripts which have been created and which
are now available with the `qp_run` command.

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.. _qp_run:
======
qp_run
======
.. TODO
.. program:: qp_run
Command used to run a calculation.
If the ``USR1`` signal is sent to :ref:`qp_run`, the application will
call :ref:`qp_stop` to request a clean termination. In a SLURM script,
you can ask SLURM to send the ``USR1`` signal 120 seconds before end of
the time limit with ::
#SBATCH --signal=B:USR1@120
There is a directory named :file:`work` in the |EZFIO|. This directory
will contain work files which can be large, so it is recommended to
work in the scratch directory. To archive the |EZFIO| directory, it is
recommended to remove the :file:`work` directory.
Usage
-----
.. code:: bash
qp_run [-h] [-p <string>] [-s] [--] PROGRAM EZFIO_DIR
``PROGRAM`` is the name of the |QP| program to be run, and ``EZFIO_DIR``
is the name of the |EZFIO| directory containing the data.
.. option:: -h, --help
Displays the list of available |qp| programs.
.. option:: -p <string>, --prefix=<string>
Prefix before running the program. This option is used to run
programs like like gdb or valgrind.
.. option:: -s, --slave
This option needs to be set to run a slave job for ``PROGRAM``, to
accelerate another running instance of the |qp|.
Example
-------
.. code:: bash
qp_run fci h2o.ezfio &
srun qp_run --slave fci h2o.ezfio
wait

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.. _qp_set_frozen_core:
==================
qp_set_frozen_core
==================
.. program:: qp_set_frozen_core
Automatically finds *n*, the number of core electrons. Calls
:ref:`qp_set_mo_class` setting all |MOs| as ``Active``, except the
:math:`n/2` first ones which are set as ``Core``. If pseudo-potentials
are used, all the |MOs| are set as ``Active``.
For elements on the right of the periodic table, `qp_set_frozen_core`
will work as expected. But for elements on the left, a small core will
be chosen. For example, a Carbon atom will have 2 core electrons, but a
Lithium atom will have zero.
Usage
-----
.. code:: bash
qp_set_frozen_core [-q] EZFIO_DIR
.. option:: -q
Prints in the standard output the number of core electrons.

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