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added the introduction to the plugins tutorial
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@ -46,6 +46,7 @@ The following people have contributed to this project (by alphabetical order):
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* Nicolas Renon
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* Lorenzo Tenti
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* Julien Toulouse
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* Diata Traoré
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* Mikaël Véril
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@ -39,9 +39,9 @@
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programmers_guide/programming
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programmers_guide/ezfio
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programmers_guide/plugins
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programmers_guide/plugins_tuto_intro
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programmers_guide/new_ks
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programmers_guide/index
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programmers_guide/plugins
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.. toctree::
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@ -52,5 +52,6 @@
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appendix/benchmarks
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appendix/license
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appendix/contributors
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appendix/references
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2
external/irpf90
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2
external/irpf90
vendored
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Subproject commit ba1a2837aa61cb8f9892860cec544d7c6659badd
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Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
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@ -3,76 +3,128 @@ Tutorial for creating a plugin
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==============================
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Introduction: what is a plugin, and what this tuto will be about ?
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============================================================
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The QP is split into two kinds of routines/global variables (i.e. providers):
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i) the core modules locatedin qp2/src/, which contains all the bulk of a quantum chemistry software (integrals, matrix elements between Slater determinants, linear algebra routines, DFT stuffs etc..)
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ii) the plugins which are external stuffs connected to the qp2/src/ stuffs.
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==================================================================
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More precisely, a plugin of the QP is a directory where you can create routines,
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The |QP| is split into two kinds of routines/global variables (i.e. *providers*):
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i) the **core modules** locatedin qp2/src/, which contains all the bulk of a quantum chemistry software (integrals, matrix elements between Slater determinants, linear algebra routines, DFT stuffs etc..)
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ii) the **plugins** which are external routines/*providers* connected to the qp2/src/ routines/*providers*.
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More precisely, a **plugin** of the |QP| is a directory where you can create routines,
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providers and executables that use all the global variables/functions/routines already created
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in the modules of qp2/src or in other plugins.
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Instead of giving a theoretical lecture on what is a plugin,
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we will go through a series of examples that allow you to do the following thing:
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I) print out one- and two-electron integrals on the AO/MO basis,
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creates two providers which manipulate these objects,
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print out these providers,
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II) browse the Slater determinants stored in the EZFIO wave function and compute their matrix elements,
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III) build the Hamiltonian matrix and diagonalize it either with Lapck or Davidson,
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IV) print out the one- and two-electron rdms,
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V) obtain the AOs and MOs on the DFT grid, together with the density,
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i) print out **one- and two-electron integrals** on the AO/MO basis, creates two providers which manipulate these objects, print out these providers,
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ii) browse the **Slater determinants stored** in the |EZFIO| wave function and compute their matrix elements,
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iii) build the **Hamiltonian matrix** and **diagonalize** it either with **Lapack or Davidson**,
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iv) print out the **one- and two-electron rdms**,
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v) obtain the **AOs** and **MOs** on the **DFT grid**, together with the **density**,
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How the tutorial will be done
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-----------------------------
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This tuto is as follows:
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i) you READ THIS FILE UNTIL THE END in order to get the big picture and vocabulary,
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ii) you go to the directory qp2/plugins/tuto_plugins/ and you will find detailed tuto there for each of the 5 examples.
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i) you **READ THIS FILE UNTIL THE END** in order to get the big picture and vocabulary,
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ii) you go to the directory :file:`qp2/plugins/tuto_plugins/` and you will find detailed tutorials for each of the 5 examples.
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Creating a plugin: the basic
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----------------------------
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The first thing to do is to be in the QPSH mode: you execute the qp2/bin/qpsh script that essentially loads all
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the environement variables and allows for the completion of command lines in bash (that is an AMAZING feature :)
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Then, you need to known where you want to create your plugin, and what is the name of the plugin.
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!!!! WARNING: The plugins are NECESSARILY located in qp2/plugins/ !!!!
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Then, you need to known **where** you want to create your plugin, and what is the **name** of the plugin.
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.. important::
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The plugins are **NECESSARILY** located in qp2/plugins/, and from there you can create any structures of directories.
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Ex: If you want to create a plugin named "my_fancy_plugin" in the directory plugins/plugins_test/,
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this goes with the command
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.. code:: bash
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qp plugins create -n my_fancy_plugin -r plugins_test/
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Then, to create plugin of your dreams, the two questions you need to answer are the following:
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a) What do I need to compute what I want, which means what are the objects that I need ?
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Then, to create the plugin of your dreams, the two questions you need to answer are the following:
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1) What do I **need** to compute what I want, which means what are the **objects** that I need ?
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There are two kind of objects:
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+ the routines/functions
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+ the *routines/functions*:
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Ex: Linear algebra routines, integration routines etc ...
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+ the global variables which are called the PROVIDERS
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+ the global variables which are called the *providers*:
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Ex: one-electron integrals, Slater determinants, density matrices etc ...
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b) Where do I find these objects ?
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The objects (routines/functions/providers) are necessarily created in other modules/plugins
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Ex: the routine "lapack_diagd" (which diagonalises a real hermitian matrix) is located in the file
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qp2/src/utils/linear_algebra.irp.f
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2) **Where do I find** these objects ?
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The objects (routines/functions/providers) are necessarily created in other *modules/plugins*.
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.. seealso::
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The routine :c:func:`lapack_diagd` (which diagonalises a real hermitian matrix) is located in the file
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:file:`qp2/src/utils/linear_algebra.irp.f`
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therefore it "belongs" to the module "utils"
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: the routine "ao_to_mo" (which converts a given matrix A from the AO basis to the MO basis) is located in the file
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qp2/src/mo_one_e_ints/ao_to_mo.irp.f
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The routine :c:func:`ao_to_mo` (which converts a given matrix A from the AO basis to the MO basis) is located in the file
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:file:`qp2/src/mo_one_e_ints/ao_to_mo.irp.f`
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therefore it "belongs" to the module "mo_one_e_ints"
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: the provider "ao_one_e_integrals" (which is the integrals of one-body part of H on the AO basis) is located in the file
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qp2/src/mo_one_e_ints/ao_to_mo.irp.f
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The provider :c:data:`ao_one_e_integrals` (which is the integrals of one-body part of H on the AO basis) is located in the file
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:file:`qp2/src/mo_one_e_ints/ao_to_mo.irp.f`
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therefore it belongs to the module "mo_one_e_ints"
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: the provider "one_e_dm_mo_beta_average" (which is the state average beta density matrix on the MO basis) is located in the file
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qp2/src/determinants/density_matrix.irp.f
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The provider :c:data:`one_e_dm_mo_beta_average` (which is the state average beta density matrix on the MO basis) is located in the file
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:file:`qp2/src/determinants/density_matrix.irp.f`
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therefore it belongs to the module "determinants"
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To import all the variables that you need, you just need to write the name of the plugins in the file "NEED"
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Ex: to import all the variables/routines of the module "utils", "determinants" and "mo_one_e_ints" you will have the following NEED file:
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To import all the variables that you need, you just need to write the name of the plugins in the :file:`NEED` file .
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To import all the variables/routines of the module "utils", "determinants" and "mo_one_e_ints", the :file:`NEED` file you will need is simply the following:
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.. code:: bash
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cat NEED
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utils
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determinants
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mo_one_e_ints
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TIPS
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----
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There are many many routines/providers in the core modules of QP. Nevertheless, as everything is coded with the IRPF90, you can use the following amazing tools: irpman
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irpman can be used in command line in bash to obtain all the info on a routine or variable !
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Ex: execute the following command line :
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.. important::
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There are **many** routines/providers in the core modules of QP.
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Nevertheless, as everything is coded with the |IRPF90|, you can use the following amazing tools: :command:`irpman`
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:command:`irpman` can be used in command line in bash to obtain all the info on a routine or variable !
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Example: execute the following command line :
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.. code:: bash
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irpman ao_one_e_integrals
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Then it appears all the information you want on ao_one_e_integrals, including where it is created, the type, dimension if it is an array, what providers it needs to be built, and what providers need this provider.
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Then all the information you need on :c:data:`ao_one_e_integrals` will appear on the screen.
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This includes
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- **where** the provider is created, (*i.e.* the actual file where the provider is designed)
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- the **type** of the provider (*i.e.* a logical, integer etc ...)
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- the **dimension** if it is an array,
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- what other *providers* are **needed** to build this provider,
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- what other *providers* **need** this provider.
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