some cleaning and more explicit README

TODO

@@ -7,12 +7,7 @@
 
 * Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
 * Manu : README 
-  * data_energy_and_density
-  * dft_keywords
-  * dft_quantities_on_grid
-  * dft_utils_one_body
   * dm_for_dft
-  * integrals_erf
 * prendre des bouts du src/README.rst  et en mettre partout 
 
 

docs/source/users_guide/quickstart.rst

@@ -67,13 +67,13 @@ just run
 
 .. code:: bash
 
-    qp_run SCF hcn 
+    qp_run scf hcn 
 
 The expected energy is ``-92.827856698`` au.
 
 .. seealso:: 
 
-    The documentation of the :ref:`Hartree_Fock` module.
+    The documentation of the :ref:`hartree_fock` module.
 
 
 Choose the target |MO| space
@@ -95,7 +95,7 @@ We will now use the |CIPSI| algorithm to estimate the |FCI| energy.
 
 .. code::
 
-    qp_run FCI hcn
+    qp_run fci hcn
 
 
 The program will start with a single determinant and will iteratively:
@@ -116,7 +116,7 @@ The estimated |FCI| energy of HCN is ``-93.0501`` au.
 
 .. seealso:: 
 
-    The documentation of the :ref:`FCI` module.
+    The documentation of the :ref:`fci` module.
 
 
 .. important:: TODO

src/density_for_dft/EZFIO.cfg

@@ -0,0 +1,11 @@
+[density_for_dft]
+type: character*(32)
+doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT. 
+interface: ezfio, provider, ocaml
+default: WFT 
+
+[damping_for_rs_dft]
+type: double precision
+doc: damping factor for the density used in RSFT. 
+interface: ezfio,provider,ocaml
+default: 0.5

src/density_for_dft/README.rst

@@ -1,4 +1,12 @@
-==========
-DM_for_dft
-==========
+===============
+density_for_dft
+===============
+
+
+This module defines the *provider* of the density used for the DFT related calculations. 
+This definition is done through the keyword :option:`density_for_dft density_for_dft`. 
+The density can be: 
+
+# WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``)
+# damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
 

src/determinants/README.rst

@@ -2,4 +2,4 @@
 Determinants
 ============
 
-Contains everything for the computation of the Hamiltonian in the basis of Slater determinants.
+Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.

src/dft_keywords/EZFIO.cfg

@@ -16,14 +16,3 @@ doc: Percentage of HF exchange in the DFT model
 interface: ezfio,provider,ocaml
 default: 0.
 
-[density_for_dft]
-type: character*(32)
-doc: Type of density used for DFT calculation. If WFT it uses the density of the WFT stored in terms of determinants. If input_density it uses the one-body dm stored in data_.../ . If damping_rs_dft it uses the damping density between WFT and input_density 
-interface: ezfio, provider, ocaml
-default: WFT 
-
-[damping_for_rs_dft]
-type: double precision
-doc: damping factor for the density used in RSFT. 
-interface: ezfio,provider,ocaml
-default: 0.5

src/dft_keywords/README.rst

@@ -2,6 +2,11 @@
 DFT Keywords
 ============
 
-This module contains all keywords which are related to a DFT calculation
+This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:
 
+# :option:exchange_functional
+# :option:correlation_functional
+# :option:HF_exchange  : only relevent for the :ref:`ks_scf` program
+# :option:density_for_dft : mainly relevent for multi-determinant range separated DFT, see the plugins of eginer. 
 
+The keyword for the range separation parameter :math:`\mu` is the :option:`ao_two_e_erf_integrals mu_erf` keyword. 

src/dft_utils_in_r/NEED

@@ -1,5 +1,4 @@
 dft_keywords 
-determinants 
 ao_basis 
 mo_basis 
 becke_numerical_grid 

src/dft_utils_one_e/README.rst

@@ -1,4 +1,21 @@
-===========
-RSDFT_Utils
-===========
+===============
+dft_utils_one_e
+===============
+
+This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations. 
+Therefore, it contains most of the properties which depends on the one-body density and density matrix. 
+
+The most important files and variables are:
+# The general *providers* for the x/c energies in :file:`e_xc_general.irp.f`
+# The general *providers* for the x/c potentials in :file:`pot_general.irp.f`
+# The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f`
+These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`. 
+It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer). 
+
+Some other interesting quantities: 
+# The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f`
+# The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and  :file:`sr_pot_ao.irp.f`
+# The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f`
+# LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f`
+
 

src/dft_utils_one_e/mu_erf_dft.irp.f

@@ -1,5 +1,8 @@
 BEGIN_PROVIDER [double precision, mu_erf_dft]
  implicit none
+ BEGIN_DOC
+! range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf
+ END_DOC
  mu_erf_dft = mu_erf
 
 END_PROVIDER 

src/dft_utils_one_e/pot_general.irp.f

@@ -14,6 +14,12 @@
   else if(exchange_functional.EQ."short_range_PBE")then
    potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE
    potential_x_beta_ao = potential_sr_x_beta_ao_PBE
+  else if(trim(exchange_functional)=="LDA")then
+   potential_x_alpha_ao = potential_x_alpha_ao_LDA
+   potential_x_beta_ao = potential_x_beta_ao_LDA
+  else if(exchange_functional.EQ."PBE")then
+   potential_x_alpha_ao = potential_x_alpha_ao_PBE
+   potential_x_beta_ao = potential_x_beta_ao_PBE
   else if(exchange_functional.EQ."None")then
    potential_x_alpha_ao = 0.d0 
    potential_x_beta_ao = 0.d0 
@@ -26,9 +32,15 @@
   if(trim(correlation_functional)=="short_range_LDA")then
    potential_c_alpha_ao = potential_sr_c_alpha_ao_LDA
    potential_c_beta_ao = potential_sr_c_beta_ao_LDA
+  else if(trim(correlation_functional)=="LDA")then
+   potential_c_alpha_ao = potential_c_alpha_ao_LDA
+   potential_c_beta_ao = potential_c_beta_ao_LDA
   else if(correlation_functional.EQ."short_range_PBE")then
    potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE
    potential_c_beta_ao = potential_sr_c_beta_ao_PBE
+  else if(correlation_functional.EQ."PBE")then
+   potential_c_alpha_ao = potential_c_alpha_ao_PBE
+   potential_c_beta_ao = potential_c_beta_ao_PBE
   else if(correlation_functional.EQ."None")then
    potential_c_alpha_ao = 0.d0 
    potential_c_beta_ao = 0.d0 

src/dft_utils_one_e/utils.irp.f

@@ -3,6 +3,9 @@ subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_
                                 ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &  
                                 ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
  implicit none
+ BEGIN_DOC
+ ! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
+ END_DOC
  double precision, intent(in)  :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
  double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
  double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
@@ -54,13 +57,16 @@ subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho
                                 ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &  
                                 ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
  implicit none
+ BEGIN_DOC
+ ! routine that helps in building the x/c potentials on the AO basis for a GGA functional 
+ END_DOC
  double precision, intent(in)  :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
  double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
  double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
  integer          :: istate
- double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu
+ double precision :: r2(3),dr2(3), local_potential,r12,dx2
  double precision :: mu_local
- mu_local = 1.d+9
+ mu_local = 1.d-9
  do istate = 1, N_states
   if(exchange_functional.EQ."short_range_PBE")then
    call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))