added 21.rsks.bats

docs/source/intro/intro.rst

@@ -55,14 +55,17 @@ Multiple programs were developed with the |qp|, such as:
 
 - Selected Full-CI + Epstein-Nesbet PT2 (CIPSI) :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018`
 - Hybrid stochastic/deterministic MR-PT2 :cite:`Garniron_2017.2,Loos_2018`
+- Orbital optimization for open-shell systems :cite:`Giner2016Mar,Giner_2017.3`
 - CIS, CISD, MP2
 - Selected CISD
 - Jeziorsky-Monkhorst MR-PT2 :cite:`Giner_2017`
+- Effective Hamiltonian for variational MR wave functions :cite:`Giner_2017.2`
 - Selected CAS+SD
 - Selected difference-dedicated CI (DD-CI)
 - Multi-Reference Coupled Cluster (MR-CCSD) :cite:`Giner_2016,Garniron_2017`
 - Shifted-Bk with CIPSI :cite:`Garniron_2018`
-- CIPSI with range-separated DFT
+- CIPSI with range-separated DFT (plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_)
+- DFT for basis set corrections :cite:`Giner_2018`
 
 All these programs can generate ground and excited states, and spin pure wave
 functions (eigenstates of |S^2|).

docs/source/modules/becke_numerical_grid.rst

@@ -10,13 +10,17 @@ becke_numerical_grid
 
 This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions. 
 
-This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains a certain number of radial and angular points. 
+This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains 
+a certain number of radial and angular points. No pruning is done on the angular part of the grid. 
 
+The main keyword for that modue is:
+
+* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`. 
 
 The main providers of that module are:
 
-* :option:`becke_numerical_grid n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 266 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.  
-* :option:`becke_numerical_grid n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary. 
+* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.  
+* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary. 
 * `final_grid_points` which are the (x,y,z) coordinates of the grid points.
 * `final_weight_at_r_vector` which are the weights at each grid point
 
@@ -78,17 +82,11 @@ See next section for explanations and citation policies.
 EZFIO parameters
 ----------------
 
-.. option:: n_points_integration_angular
+.. option:: grid_type_sgn
 
-    Number of angular points per atom for 3d numerical integration, needed for DFT for example [ 50 | 74 | 266 | 590 | 1202 | 2030 | 5810 ]
+    Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
 
-    Default: 590
-
-.. option:: n_points_radial_grid
-
-    Number of radial points per atom for 3d numerical integration, needed for DFT for example
-
-    Default: 60
+    Default: 2
 
 
 Providers
@@ -291,6 +289,38 @@ Providers
 
 
 
+.. c:var:: n_points_integration_angular
+
+    .. code:: text
+
+        integer	:: n_points_radial_grid
+        integer	:: n_points_integration_angular
+
+    File: :file:`grid_becke.irp.f`
+
+    n_points_radial_grid = number of radial grid points per atom 
+    n_points_integration_angular = number of angular grid points per atom 
+    These numbers are automatically set by setting the grid_type_sgn parameter
+
+
+
+
+.. c:var:: n_points_radial_grid
+
+    .. code:: text
+
+        integer	:: n_points_radial_grid
+        integer	:: n_points_integration_angular
+
+    File: :file:`grid_becke.irp.f`
+
+    n_points_radial_grid = number of radial grid points per atom 
+    n_points_integration_angular = number of angular grid points per atom 
+    These numbers are automatically set by setting the grid_type_sgn parameter
+
+
+
+
 .. c:var:: weight_at_r
 
     .. code:: text

docs/source/modules/tools.rst

@@ -73,6 +73,20 @@ Subroutines / functions
 
 
 
+.. c:function:: print_r2
+
+    .. code:: text
+
+        subroutine print_r2
+
+    File: :file:`print_r2.irp.f`
+
+    
+
+
+
+
+
 .. c:function:: print_wf
 
     .. code:: text

docs/source/programmers_guide/index_providers.rst

@@ -258,6 +258,7 @@ Index of Providers
 * :c:data:`grad_aos_dvx_beta_pbe_w`
 * :c:data:`grid_points_per_atom`
 * :c:data:`grid_points_radial`
+* :c:data:`grid_type_sgn`
 * :c:data:`h0_type`
 * :c:data:`h_apply_buffer_allocated`
 * :c:data:`h_apply_buffer_lock`
@@ -1156,6 +1157,7 @@ Index of Subroutines/Functions
 * :c:func:`print_generators_bitmasks_particles`
 * :c:func:`print_generators_bitmasks_particles_for_one_generator`
 * :c:func:`print_memory_usage`
+* :c:func:`print_r2`
 * :c:func:`print_spindet`
 * :c:func:`print_summary`
 * :c:func:`print_wf`

docs/source/research.bib

@@ -177,6 +177,20 @@
 	title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
 	journal = {Computational and Theoretical Chemistry}
 }
+
+@article{Giner_2017.3,
+author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas},
+title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory},
+journal = {Journal of Chemical Theory and Computation},
+volume = {13},
+number = {2},
+pages = {475-487},
+year = {2017},
+doi = {10.1021/acs.jctc.6b00827},
+note ={PMID: 28094936},
+URL = {https://doi.org/10.1021/acs.jctc.6b00827},
+eprint = {https://doi.org/10.1021/acs.jctc.6b00827}
+}
 @article{Giner2016Mar,
 	author = {Giner, Emmanuel and Angeli, Celestino},
 	title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}},

src/becke_numerical_grid/grid_becke_vector.irp.f

@@ -20,7 +20,7 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
     enddo
   enddo
   print*,'n_points_final_grid = ',n_points_final_grid
-  print*,'n max point         = ',n_points_integration_angular*n_points_radial_grid*nucl_num
+  print*,'n max point         = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
 END_PROVIDER
 
  BEGIN_PROVIDER [double precision, final_grid_points, (3,n_points_final_grid)]

src/cis/cis.irp.f

@@ -18,6 +18,12 @@ subroutine run
    print *,  'energy  = ',CI_energy(i) 
    print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
   enddo
+  print*,'******************************'
+  print*,'Excitation energy '
+  do i = 2, N_states
+   print*, i ,CI_energy(i) - CI_energy(1)
+  enddo
+
   call ezfio_set_cis_energy(CI_energy)
   psi_coef = ci_eigenvectors
   SOFT_TOUCH psi_coef

src/dft_utils_one_e/sr_pot_ao.irp.f

@@ -52,7 +52,6 @@
   call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0,aos_in_r_array,ao_num,aos_sr_vx_beta_LDA_w(1,1,istate) ,n_points_final_grid,0.d0,potential_sr_x_beta_ao_LDA(1,1,istate),ao_num)
  enddo
  call wall_time(wall_2)
- print*,'time to provide potential_sr_x/c_alpha/beta_ao_LDA = ',wall_2 - wall_1
 
  END_PROVIDER 
 

src/hartree_fock/scf.irp.f

@@ -58,6 +58,7 @@ subroutine run
 ! Choose SCF algorithm
 
   call Roothaan_Hall_SCF
+  call ezfio_set_hartree_fock_energy(SCF_energy)
   
 end
 

src/kohn_sham_rs/21.rsks.bats

@@ -0,0 +1,37 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+
+function run() {
+  thresh=1.e-8
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set scf_utils thresh_scf 1.e-10
+  echo "short_range_PBE" > $1/dft_keywords/exchange_functional 
+  echo "short_range_PBE" > $1/dft_keywords/correlation_functional 
+  echo "0.5"             > $1/ao_two_e_erf_integrals/mu_erf
+  echo "1"               > $1/becke_numerical_grid/grid_type_sgn 
+  qp_run rs_ks_scf $1
+  energy="$(ezfio get kohn_sham_rs energy)"
+  eq $energy $2 $thresh
+}
+
+
+
+@test "H3COH" {
+  run h3coh.ezfio -115.50238225208
+}
+
+@test "HCN" {
+  run hcn.ezfio -93.26674673761752
+}
+
+@test "N2" {
+  run n2.ezfio -109.404692225719
+}
+
+@test "SiH2_3B1" {
+  run sih2_3b1.ezfio -290.371745382958
+}
+

src/kohn_sham_rs/rs_ks_scf.irp.f

@@ -92,10 +92,8 @@ subroutine run
 
   mo_label = "Canonical"
 
-! Choose SCF algorithm
-
-!    call damping_SCF   ! Deprecated routine
   call Roothaan_Hall_SCF
+  call ezfio_set_kohn_sham_rs_energy(SCF_energy)
 
  write(*, '(A22,X,F16.10)') 'one_electron_energy = ',one_electron_energy
  write(*, '(A22,X,F16.10)') 'two_electron_energy = ',two_electron_energy

src/scf_utils/roothaan_hall_scf.irp.f

@@ -158,8 +158,8 @@ END_DOC
    call save_mos
   endif
 
-  call write_double(6, Energy_SCF, 'Hartree-Fock energy')
-  call ezfio_set_hartree_fock_energy(Energy_SCF)
+  call write_double(6, Energy_SCF, 'SCF energy ')
+! call ezfio_set_hartree_fock_energy(Energy_SCF)
 
   call write_time(6)