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