From 44b9318baeb5e6a87c3e88f878f09caf6c0202a6 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Mon, 4 Feb 2019 16:13:42 +0100
Subject: [PATCH] added README.rst in new_functionals

---
 docs/source/_static/dependencies_func.fig     |  69 +++++++++++++++++
 docs/source/_static/dependencies_func.pdf     | Bin 0 -> 9461 bytes
 .../functionals/do_not_touch_func/EZFIO.cfg   |  18 -----
 .../functionals/do_not_touch_func/README.rst  |  72 ++++++++++++++++++
 .../functionals/do_not_touch_func/e_x.irp.f   |  33 --------
 .../do_not_touch_func/e_xc_new_func.irp.f     |  14 ++++
 .../do_not_touch_func/pot_x_general.irp.f     |  40 ----------
 .../do_not_touch_func/pot_xc_new_func.irp.f   |  18 +++++
 8 files changed, 173 insertions(+), 91 deletions(-)
 create mode 100644 docs/source/_static/dependencies_func.fig
 create mode 100644 docs/source/_static/dependencies_func.pdf
 delete mode 100644 scripts/functionals/do_not_touch_func/EZFIO.cfg
 create mode 100644 scripts/functionals/do_not_touch_func/README.rst
 delete mode 100644 scripts/functionals/do_not_touch_func/e_x.irp.f
 create mode 100644 scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f
 delete mode 100644 scripts/functionals/do_not_touch_func/pot_x_general.irp.f
 create mode 100644 scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f

diff --git a/docs/source/_static/dependencies_func.fig b/docs/source/_static/dependencies_func.fig
new file mode 100644
index 00000000..dd1da0b4
--- /dev/null
+++ b/docs/source/_static/dependencies_func.fig
@@ -0,0 +1,69 @@
+#FIG 3.2  Produced by xfig version 3.2.5c
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+4 0 1 50 -1 0 20 0.0000 4 165 2700 3465 9135 providers from dft_utils_one_e\001
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+4 0 15 50 -1 0 20 0.0000 4 165 1440 10485 11520 External plugins\001
+4 0 1 50 -1 0 12 0.0000 4 165 3600 14670 10530 add "fancy_functionals" to the NEED file\001
diff --git a/docs/source/_static/dependencies_func.pdf b/docs/source/_static/dependencies_func.pdf
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diff --git a/scripts/functionals/do_not_touch_func/EZFIO.cfg b/scripts/functionals/do_not_touch_func/EZFIO.cfg
deleted file mode 100644
index 86806f76..00000000
--- a/scripts/functionals/do_not_touch_func/EZFIO.cfg
+++ /dev/null
@@ -1,18 +0,0 @@
-[new_exchange_functional]
-type: character*(32)
-doc: name of the exchange functional
-interface: ezfio, provider, ocaml
-default: short_range_LDA
-
-[new_correlation_functional]
-type: character*(32)
-doc: name of the correlation functional
-interface: ezfio, provider, ocaml
-default: short_range_LDA
-
-[new_HF_exchange]
-type: double precision
-doc: Percentage of HF exchange in the DFT model
-interface: ezfio,provider,ocaml
-default: 0.
-
diff --git a/scripts/functionals/do_not_touch_func/README.rst b/scripts/functionals/do_not_touch_func/README.rst
new file mode 100644
index 00000000..4b441b48
--- /dev/null
+++ b/scripts/functionals/do_not_touch_func/README.rst
@@ -0,0 +1,72 @@
+new_functionals
+===============
+
+This module allows to add new |DFT| or |RSDFT| functionals in the |QP|. 
+It works as a **hub** between the *providers* that one can build in some external plugins and the main *providers* 
+used by the various |DFT| or |RSDFT| programs. 
+
+
+.. warning::
+     This module is not tracked by GIT and therefore, the modifications performed on this module 
+     can be easily lost. Keep in mind this important fact in order not to loose your own work. 
+
+
+A pictorial representation of the main dependencies can be seen here: 
+
+ .. image:: /_static/dependencies_func.pdf
+    :align: center
+    :width: 200px
+    :alt: Summary of dependencies
+
+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`. 
+
+
+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". 
+
diff --git a/scripts/functionals/do_not_touch_func/e_x.irp.f b/scripts/functionals/do_not_touch_func/e_x.irp.f
deleted file mode 100644
index 12ea417d..00000000
--- a/scripts/functionals/do_not_touch_func/e_x.irp.f
+++ /dev/null
@@ -1,33 +0,0 @@
-
- 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_x_new_functional = 0.d0
- energy_c_new_functional = 0.d0
- if(trim(new_exchange_functional)=="your_new_keyword")then
-  energy_x_new_functional = 0.d0 ! replace by your new provider  
- else if(new_exchange_functional.EQ."None")then
-  energy_x_new_functional = 0.d0 ! replace by your new provider  
- else 
-   print*, 'Exchange functional required does not exist ...'
-   print*,'new_exchange_functional',new_exchange_functional
-   stop
- endif
-
- if(trim(new_correlation_functional)=="your_new_keyword")then
-  energy_c_new_functional = 0.d0  ! replace by your new provider  
- else if(new_correlation_functional.EQ."None")then
-  energy_c_new_functional = 0.d0  ! replace by your new provider  
- else 
-   print*, 'Correlation functional required does not exist ...'
-   print*,'new_correlation_functional',new_correlation_functional
-   stop
- endif
-
-END_PROVIDER 
-
-
diff --git a/scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f b/scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f
new file mode 100644
index 00000000..84c70fd3
--- /dev/null
+++ b/scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f
@@ -0,0 +1,14 @@
+
+ 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_x_new_functional = 0.d0 ! replace by your new provider  
+  energy_c_new_functional = 0.d0 ! replace by your new provider  
+
+END_PROVIDER 
+
+
diff --git a/scripts/functionals/do_not_touch_func/pot_x_general.irp.f b/scripts/functionals/do_not_touch_func/pot_x_general.irp.f
deleted file mode 100644
index a59a03d4..00000000
--- a/scripts/functionals/do_not_touch_func/pot_x_general.irp.f
+++ /dev/null
@@ -1,40 +0,0 @@
-
- BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
-&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
- implicit none
- BEGIN_DOC
-! define here your exchange/correlation potentials for alpha/beta electrons 
- END_DOC
- potential_new_functional_x_alpha_ao = 0.d0
- potential_new_functional_c_alpha_ao = 0.d0
- potential_new_functional_x_beta_ao = 0.d0
- potential_new_functional_c_beta_ao = 0.d0
-  if(trim(new_exchange_functional)=="your_new_keyword")then
-   potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider 
-   potential_new_functional_x_beta_ao  = 0.d0 ! replace by your new provider 
-  else if(new_exchange_functional.EQ."None")then
-   potential_new_functional_x_alpha_ao = 0.d0
-   potential_new_functional_x_beta_ao = 0.d0
-  else
-   print*, 'Exchange functional required does not exist ...'
-   print*,'new_exchange_functional',new_exchange_functional
-   stop
-  endif
-
-  if(trim(new_correlation_functional)=="your_new_keyword")then
-   potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider 
-   potential_new_functional_c_beta_ao  = 0.d0 ! replace by your new provider 
-  else if(new_correlation_functional.EQ."None")then
-   potential_new_functional_c_alpha_ao = 0.d0
-   potential_new_functional_c_beta_ao = 0.d0
-  else
-   print*, 'Correlation functional required does not ecist ...'
-   print*,'new_correlation_functional',new_correlation_functional
-   stop
-  endif
-
-
-END_PROVIDER
-
diff --git a/scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f b/scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f
new file mode 100644
index 00000000..9550d340
--- /dev/null
+++ b/scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f
@@ -0,0 +1,18 @@
+
+ BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
+ implicit none
+ BEGIN_DOC
+! define here your exchange/correlation potentials for alpha/beta electrons 
+ END_DOC
+   potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider 
+   potential_new_functional_x_beta_ao  = 0.d0 ! replace by your new provider 
+
+   potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider 
+   potential_new_functional_c_beta_ao  = 0.d0 ! replace by your new provider 
+
+
+END_PROVIDER
+