127 lines
6.5 KiB
ReStructuredText
127 lines
6.5 KiB
ReStructuredText
=====================================================================
|
|
Tutorial for plugin I: One-e integrals (duration: 20 minutes at most)
|
|
=====================================================================
|
|
|
|
Requirements
|
|
------------
|
|
a) You know how to create an EZFIO file and run calculations with QP
|
|
(check the tuto: `<https://quantumpackage.github.io/qp2/post/hartree-fock/>`),
|
|
b) You have an EZFIO file with MOs created (with the 'scf' executable for instance).
|
|
As we are going to print out some integrals, don't take a too large system/basis (Ex: H2, cc-pVDZ is ok :)
|
|
c) You made an qp set_file YOUR_EZFIO_FILE_FOR_H2 in order to work on that ezfio folder,
|
|
d) You have READ the ../README.rst file to HAVE THE VOCABULARY.
|
|
|
|
Our goals:
|
|
----------
|
|
We want to create a plugin to do the following things:
|
|
a) print out one- and two-electron integrals on the AO/MO basis,
|
|
b) creates two providers which manipulate these objects,
|
|
c) print out these providers,
|
|
|
|
I) Starting: creating the plugin
|
|
--------------------------------
|
|
We will go step-by-step through these plugins.
|
|
|
|
The name of the plugin will be "plugin_I", and its location is in "tuto_plugins".
|
|
Therefore to create the plugin, we do:
|
|
|
|
qp plugins create -n plugin_I -r tuto_plugins
|
|
|
|
Then do an "ls" in qp2/plugins/tuto_plugins/ and you will find a directory called "plugin_I".
|
|
In that directory you will find:
|
|
i) a "NEED" file that will eventually contain all the other modules/plugins needed by our "plugin_I"
|
|
ii) a "README.rst" file that you can AND SHOULD modify in order to document what is doing the plugin.
|
|
iii) a "plugin_I.irp.f" file that is a program to be compiled and just printing "Hello world"
|
|
|
|
II) Specifying the dependencies
|
|
-------------------------------
|
|
The next step is to know what are the other modules/plugins that we need to do what we want.
|
|
We need here
|
|
a) the one-electron integrals on the AO basis, which are computed in qp2/src/ao_one_e_ints/
|
|
b) the one-electron integrals on the MO basis, which are computed in qp2/src/mo_one_e_ints/
|
|
c) the two-electron integrals on the AO basis, which are computed in qp2/src/ao_two_e_ints/
|
|
d) the two-electron integrals on the MO basis, which are computed in qp2/src/mo_two_e_ints/
|
|
|
|
Therefore, we will need the following four modules:
|
|
a) ao_one_e_ints
|
|
b) mo_one_e_ints
|
|
c) ao_two_e_ints
|
|
d) mo_two_e_ints
|
|
|
|
You can then create the following "NEED" file by executing the following command
|
|
$ cat <<EOF > NEED
|
|
ao_one_e_ints
|
|
mo_one_e_ints
|
|
ao_two_e_ints
|
|
mo_two_e_ints
|
|
EOF
|
|
|
|
II) Installing the plugin
|
|
-------------------------
|
|
Now that we have specified the various depenencies we need now to INSTALL the plugin, which means to create the equivalent of a Makefile for the compilation.
|
|
To do it we simply do
|
|
$ qp plugins install plugin_I
|
|
|
|
III) Compiling the void plugin
|
|
------------------------------
|
|
It is customary to compile first your "void" plugin, void in the sense that it does not contain anything else than the program printing "Hello world".
|
|
To do so, just go in the plugin and execute the following command
|
|
$ ninja
|
|
It does a lot of stuffs, but it must conclude with something like
|
|
"
|
|
make: Leaving directory 'SOME_PATH_TOWARD_YOUR_QP2_DIRECTORY/qp2/ocaml'
|
|
"
|
|
|
|
Since that it has compiled, an executable "plugin_I" has been created.
|
|
Also, if you make "ls" in the "plugin_I" you will notice that many symbolink links have been created, and among which the four modules that you included in the NEED file.
|
|
All the other modules (Ex:"ao_basis", "utils") are here because they are need by some of the four modules that you need.
|
|
The variables that we need are
|
|
ao_one_e_integrals
|
|
mo_one_e_integrals
|
|
You can check them with
|
|
irpman ao_one_e_integrals
|
|
irpman mo_one_e_integrals
|
|
in order to get some information on where they are created, and many more information.
|
|
We will modify the executable such that it prints out the integrals.
|
|
|
|
|
|
IV) Printing out the one-electron integrals
|
|
--------------------------------------------
|
|
We will create a program that will print out the one-electron integrals on the AO and MO basis.
|
|
You can then copy the file "print_one_e_h.irp.f" located in "plugins/tuto_plugins/tuto_I" in your plugin.
|
|
In the file you will see that we simply browse the two arrays "ao_one_e_integrals" and "mo_one_e_integrals", which are global variables (providers) and we browse them until either "ao_num" or "mo_num" which are also providers representing the number of AOs or MOs.
|
|
You can check these variables with irpman !
|
|
If you recompile using "ninja" as before, and another executable has been created "print_one_e_h".
|
|
Then, you can run the program on the ezfio file by doing
|
|
qp run print_one_e_h
|
|
and will print out the data you need :)
|
|
|
|
By the way, as the file "plugin_I.irp.f" contains nothing but a "Hello world" print, you can simply remove it if you want.
|
|
V) Printing out the two-electron integrals
|
|
------------------------------------------
|
|
We will now create a file that prints out the two-electron integrals in the AO and MO basis.
|
|
These can be accessed with the following subroutines :
|
|
+) get_ao_two_e_integral for the AO basis
|
|
+) get_two_e_integral for the MO basis
|
|
check them with irpman !
|
|
To print the two-electron integrals, you can copy the file "print_two_e_h.irp.f" in your plugin and recompile.
|
|
Then just run the program
|
|
qp run print_two_e_h
|
|
and it will print all the things you want :)
|
|
|
|
VI) Creating new providers and a program to print them
|
|
------------------------------------------------------
|
|
We will now create new providers that manipulates the objects that we just printed.
|
|
As an example, we will compute the trace of the one electron integrals in the AO and MO basis.
|
|
In the file "traces_one_e.irp.f" you will find the several new providers among which
|
|
a) trace_mo_one_e_ints : simply the sum of the diagonal matrix element of the one-electron integrals
|
|
b) trace_ao_one_e_ints : the corresponding trace on the AO basis : Sum(m,n) S^{-1}_{mn} h_{mn}
|
|
c) trace_ao_one_e_ints_from_mo : the trace on the AO basis with the integrals obtained first from the MO basis
|
|
As explained in these files, "trace_mo_one_e_ints" is equal to "trace_ao_one_e_ints" only if the number of AO basis functions is equal to the number of MO basis functions, which means if you work with cartesian functions.
|
|
(You can check with "qp create_ezfio -h" for the option to create an EZFIO with cartesian basis functions)
|
|
|
|
In the file "print_traces_on_e.irp.f" you will find an example of executable that prints out the various providers.
|
|
Copy these two files in your plugin and recompile to execute it.
|
|
|
|
Execute the program print_traces_on_e and check for the results !
|