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

docs/source/programmers_guide/new_ks.rst

@@ -28,72 +28,27 @@ So, at the end of the day, adding a new functional consists only in **setting a
 The general philosphy
 ---------------------
 
-We have created a quite easy way to develop new functionals that is based on 
+The directory **functionals** contains only files ending with .irp.f whose name being the name of a specific functional. 
+All files in *a_functional*.irp.f **must** contain **at least** the following providers
 
-* the used of **your own external plugins** 
+* :c:data:`energy_x_a_functional` and  :c:data:`energy_c_a_functional` which are of course the exchange and correlation energies
 
-* the module :ref:`module_new_functionals` acting as **hub** 
+* :c:data:`potential_x_alpha_ao_a_functional` and :c:data:`potential_x_beta_ao_a_functional` which are the exchange alpha/beta potentials 
 
-A pictorial representation of the main dependencies can be seen here: 
+* :c:data:`potential_c_alpha_ao_a_functional` and :c:data:`potential_c_beta_ao_a_functional` which are the correlation alpha/beta potentials 
 
- .. image:: /_static/dependencies_func.pdf
-    :align: center
-    :width: 200px
-    :alt: Summary of dependencies
+For instance, the file :file:`sr_lda.irp.f` contains the following providers 
+
+* :c:data:`energy_x_sr_lda` and  :c:data:`energy_c_sr_lda` which are of course the exchange and correlation energies
+
+* :c:data:`potential_x_alpha_ao_sr_lda` and :c:data:`potential_x_beta_ao_sr_lda` which are the exchange alpha/beta potentials 
+
+* :c:data:`potential_c_alpha_ao_sr_lda` and :c:data:`potential_c_beta_ao_sr_lda` which are the correlation alpha/beta potentials 
 
 
-The main idea is the following:
- 
- 1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
- 
-   * Example:
- 
-     * 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
- 
-     * 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).
- 
- 
- 2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
- 
-   * Example:
- 
-     * add **fancy_functionals** to the NEED file of **new_functionals**
- 
- 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**
- 
-   * Example:
- 
-     * for the exchange/correlation energy
- 
- 
- .. code:: fortran
-  
-        BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
-       &BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
-        implicit none
-        BEGIN_DOC
-       ! energy_x_new_functional = define here your functional 
-       ! energy_c_new_functional = define here your functional 
-        END_DOC
-         energy_c_new_functional = e_c_new_fancy_func
-         energy_x_new_functional = e_x_new_fancy_func
-      
-        END_PROVIDER 
- 
- 
-4. Compile at the root of the |QP|
- 
-   * Example:
- 
- 
- .. code:: bash
- 
-     cd ${QP_ROOT}
-     ninja 
- 
- 
-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".
+Therefore, if you want to develop a new functional, just design a provider 
 
+To use a functional 
 
 Using the density for DFT calculations in the |QP|
 ==================================================

ocaml/.gitignore

@@ -14,15 +14,20 @@ Input_davidson.ml
 Input_density_for_dft.ml
 Input_determinants.ml
 Input_dft_keywords.ml
+Input_dft_mu_of_r.ml
 Input_dressing.ml
+Input_ijkl_ints_in_r3.ml
 Input_mo_one_e_ints.ml
 Input_mo_two_e_erf_ints.ml
 Input_mo_two_e_ints.ml
+Input_mu_of_r_ints.ml
+Input_mu_of_r.ml
 Input_nuclei.ml
 Input_perturbation.ml
 Input_pseudo.ml
+Input_rsdft_ecmd.ml
 Input_scf_utils.ml
-Input_variance.ml
+Input_two_body_dm.ml
 qp_create_ezfio
 qp_create_ezfio.native
 qp_edit

src/dft_one_e/e_xc_general.irp.f

@@ -7,9 +7,8 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)]
  BEGIN_SHELL [ /usr/bin/env python ]
 import os
 import glob
-import sys
-qproot=os.environ['QP_ROOT']
-funcdir='../functionals/'
+from qp_path import QP_SRC
+funcdir=QP_SRC+'/functionals/'
 os.chdir(funcdir)
 functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
 prefix = ""
@@ -42,9 +41,8 @@ print "endif"
  BEGIN_SHELL [ /usr/bin/env python ]
 import os
 import glob
-import sys
-qproot=os.environ['QP_ROOT']
-funcdir='../functionals/'
+from qp_path import QP_SRC
+funcdir=QP_SRC+'/functionals/'
 os.chdir(funcdir)
 functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
 prefix = ""

src/dft_one_e/pot_general.irp.f

@@ -8,9 +8,8 @@
  BEGIN_SHELL [ /usr/bin/env python ]
 import os
 import glob
-import sys
-qproot=os.environ['QP_ROOT']
-funcdir='../functionals/'
+from qp_path import QP_SRC
+funcdir=QP_SRC+'/functionals/'
 os.chdir(funcdir)
 functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
 
@@ -45,9 +44,8 @@ print "endif"
  BEGIN_SHELL [ /usr/bin/env python ]
 import os
 import glob
-import sys
-qproot=os.environ['QP_ROOT']
-funcdir='../functionals/'
+from qp_path import QP_SRC
+funcdir=QP_SRC+'/functionals/'
 os.chdir(funcdir)
 functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
 
@@ -205,9 +203,8 @@ print "endif"
  BEGIN_SHELL [ /usr/bin/env python ]
 import os
 import glob
-import sys
-qproot=os.environ['QP_ROOT']
-funcdir='../functionals/'
+from qp_path import QP_SRC
+funcdir=QP_SRC+'/functionals/'
 os.chdir(funcdir)
 functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))