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Develop manus (#14)
* modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals
This commit is contained in:
Anthony Scemama
GitHub
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@ -28,72 +28,27 @@ So, at the end of the day, adding a new functional consists only in **setting a
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The general philosphy
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---------------------
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We have created a quite easy way to develop new functionals that is based on
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The directory **functionals** contains only files ending with .irp.f whose name being the name of a specific functional.
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All files in *a_functional*.irp.f **must** contain **at least** the following providers
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* the used of **your own external plugins**
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* :c:data:`energy_x_a_functional` and :c:data:`energy_c_a_functional` which are of course the exchange and correlation energies
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* the module :ref:`module_new_functionals` acting as **hub**
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* :c:data:`potential_x_alpha_ao_a_functional` and :c:data:`potential_x_beta_ao_a_functional` which are the exchange alpha/beta potentials
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A pictorial representation of the main dependencies can be seen here:
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* :c:data:`potential_c_alpha_ao_a_functional` and :c:data:`potential_c_beta_ao_a_functional` which are the correlation alpha/beta potentials
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.. image:: /_static/dependencies_func.pdf
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:align: center
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:width: 200px
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:alt: Summary of dependencies
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For instance, the file :file:`sr_lda.irp.f` contains the following providers
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* :c:data:`energy_x_sr_lda` and :c:data:`energy_c_sr_lda` which are of course the exchange and correlation energies
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* :c:data:`potential_x_alpha_ao_sr_lda` and :c:data:`potential_x_beta_ao_sr_lda` which are the exchange alpha/beta potentials
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* :c:data:`potential_c_alpha_ao_sr_lda` and :c:data:`potential_c_beta_ao_sr_lda` which are the correlation alpha/beta potentials
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The main idea is the following:
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1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
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* Example:
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* In an **external plugin** named **fancy_functionals**, you create *e_c_new_fancy_func* for the energy and *pot_ao_alpha_new_func* for the alpha potential
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* If you want to be able to use the |DFT| programs already available in the |QP|, these *providers* must use the providers for the density defined in :ref:`module_density_for_dft` and :ref:`module_dft_utils_in_r` (see below).
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2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
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* Example:
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* add **fancy_functionals** to the NEED file of **new_functionals**
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3. Change the file :file:`e_xc_new_func.irp.f` and :file:`pot_xc_new_func.irp.f` to set the value of your new providers to the providers defined in **new_functionals**
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* Example:
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* for the exchange/correlation energy
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.. code:: fortran
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BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
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&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
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implicit none
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BEGIN_DOC
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! energy_x_new_functional = define here your functional
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! energy_c_new_functional = define here your functional
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END_DOC
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energy_c_new_functional = e_c_new_fancy_func
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energy_x_new_functional = e_x_new_fancy_func
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END_PROVIDER
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4. Compile at the root of the |QP|
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* Example:
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.. code:: bash
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cd ${QP_ROOT}
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ninja
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5. When you want to execute a program with your new functional, just set the options :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` to "my_functional".
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Therefore, if you want to develop a new functional, just design a provider
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To use a functional
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Using the density for DFT calculations in the |QP|
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==================================================
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7
ocaml/.gitignore
vendored
7
ocaml/.gitignore
vendored
@ -14,15 +14,20 @@ Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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Input_dft_keywords.ml
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Input_dft_mu_of_r.ml
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Input_dressing.ml
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Input_ijkl_ints_in_r3.ml
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Input_mo_one_e_ints.ml
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Input_mo_two_e_erf_ints.ml
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Input_mo_two_e_ints.ml
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Input_mu_of_r_ints.ml
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Input_mu_of_r.ml
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Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_rsdft_ecmd.ml
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Input_scf_utils.ml
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Input_variance.ml
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Input_two_body_dm.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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@ -7,9 +7,8 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)]
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BEGIN_SHELL [ /usr/bin/env python ]
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import os
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import glob
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import sys
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qproot=os.environ['QP_ROOT']
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funcdir='../functionals/'
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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prefix = ""
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@ -42,9 +41,8 @@ print "endif"
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BEGIN_SHELL [ /usr/bin/env python ]
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import os
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import glob
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import sys
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qproot=os.environ['QP_ROOT']
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funcdir='../functionals/'
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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prefix = ""
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@ -8,9 +8,8 @@
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BEGIN_SHELL [ /usr/bin/env python ]
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import os
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import glob
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import sys
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qproot=os.environ['QP_ROOT']
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funcdir='../functionals/'
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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@ -45,9 +44,8 @@ print "endif"
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BEGIN_SHELL [ /usr/bin/env python ]
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import os
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import glob
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import sys
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qproot=os.environ['QP_ROOT']
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funcdir='../functionals/'
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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@ -205,9 +203,8 @@ print "endif"
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BEGIN_SHELL [ /usr/bin/env python ]
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import os
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import glob
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import sys
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qproot=os.environ['QP_ROOT']
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funcdir='../functionals/'
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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