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112
docs/source/modules/ao_basis.rst
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@ -163,6 +163,19 @@ Providers
.. c:var:: ao_coef_normalized_ordered_transp_per_nucl
.. code:: text
double precision, allocatable :: ao_coef_normalized_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
.. c:var:: ao_expo_ordered
.. code:: text
@ -190,6 +203,19 @@ Providers
.. c:var:: ao_expo_ordered_transp_per_nucl
.. code:: text
double precision, allocatable :: ao_expo_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
.. c:var:: ao_l
.. code:: text
@ -248,6 +274,19 @@ Providers
.. c:var:: ao_power_ordered_transp_per_nucl
.. code:: text
integer, allocatable :: ao_power_ordered_transp_per_nucl (3,N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
.. c:var:: ao_prim_num_max
.. code:: text
@ -459,6 +498,19 @@ Providers
.. c:var:: nucl_aos_transposed
.. code:: text
integer, allocatable :: nucl_aos_transposed (N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
List of AOs attached on each atom
.. c:var:: nucl_list_shell_aos
.. code:: text
@ -529,7 +581,35 @@ Subroutines / functions
File: :file:`aos_value.irp.f`
Returns the value of the i-th |AO| at point r
return the value of the ith ao at point r
.. c:function:: give_all_aos_and_grad_and_lapl_at_r
.. code:: text
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
File: :file:`aos_value.irp.f`
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z output : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
.. c:function:: give_all_aos_and_grad_at_r
.. code:: text
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
File: :file:`aos_value.irp.f`
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z output : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
@ -543,6 +623,34 @@ Subroutines / functions
File: :file:`aos_value.irp.f`
Gives the values of |AOs| at a given point r
input : r == r(1) = x and so on aos_array(i) = aos(i) evaluated in r
.. c:function:: give_all_aos_at_r_old
.. code:: text
subroutine give_all_aos_at_r_old(r,aos_array)
File: :file:`aos_value.irp.f`
gives the values of aos at a given point r
.. c:function:: primitive_value
.. code:: text
double precision function primitive_value(i,j,r)
File: :file:`aos_value.irp.f`
return the value of the jth primitive of ith ao at point r WITHOUT THE COEF

318
docs/source/modules/becke_numerical_grid.rst
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@ -12,7 +12,7 @@ This module contains all quantities needed to build the Becke's grid used in gen
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.
For a simple example of how to use the grid, see example.irp.f.
For a simple example of how to use the grid, see :file:`example.irp.f`.
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
See next section for explanations and citation policies.
@ -80,3 +80,319 @@ EZFIO parameters
Number of radial points per atom for 3d numerical integration, needed for DFT for example
Default: 60
Providers
---------
.. c:var:: alpha_knowles
.. code:: text
double precision, allocatable :: alpha_knowles (100)
File: :file:`integration_radial.irp.f`
Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996) as a function of the nuclear charge
.. c:var:: angular_quadrature_points
.. code:: text
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
File: :file:`grid_becke.irp.f`
weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
.. c:var:: dr_radial_integral
.. code:: text
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
double precision :: dr_radial_integral
File: :file:`grid_becke.irp.f`
points in [0,1] to map the radial integral [0,\infty]
.. c:var:: final_grid_points
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_functions_at_final_grid_points (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_functions_at_final_grid_points(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: final_weight_functions_at_final_grid_points
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_functions_at_final_grid_points (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_functions_at_final_grid_points(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: final_weight_functions_at_grid_points
.. code:: text
double precision, allocatable :: final_weight_functions_at_grid_points (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke.irp.f`
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
.. c:var:: grid_points_per_atom
.. code:: text
double precision, allocatable :: grid_points_per_atom (3,n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke.irp.f`
x,y,z coordinates of grid points used for integration in 3d space
.. c:var:: grid_points_radial
.. code:: text
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
double precision :: dr_radial_integral
File: :file:`grid_becke.irp.f`
points in [0,1] to map the radial integral [0,\infty]
.. c:var:: index_final_points
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_functions_at_final_grid_points (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_functions_at_final_grid_points(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: index_final_points_reverse
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_functions_at_final_grid_points (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_functions_at_final_grid_points(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: m_knowles
.. code:: text
integer :: m_knowles
File: :file:`grid_becke.irp.f`
value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
.. c:var:: n_points_final_grid
.. code:: text
integer :: n_points_final_grid
File: :file:`grid_becke_vector.irp.f`
Number of points which are non zero
.. c:var:: n_points_grid_per_atom
.. code:: text
integer :: n_points_grid_per_atom
File: :file:`grid_becke.irp.f`
Number of grid points per atom
.. c:var:: weight_functions_at_grid_points
.. code:: text
double precision, allocatable :: weight_functions_at_grid_points (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke.irp.f`
Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988)
The "n" discrete variable represents the nucleis which in this array is represented by the last dimension and the points are labelled by the other dimensions.
.. c:var:: weights_angular_points
.. code:: text
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
File: :file:`grid_becke.irp.f`
weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
Subroutines / functions
-----------------------
.. c:function:: cell_function_becke
.. code:: text
double precision function cell_function_becke(r,atom_number)
File: :file:`step_function_becke.irp.f`
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4)) r(1:3) :: x,y,z coordinantes of the current point
.. c:function:: derivative_knowles_function
.. code:: text
double precision function derivative_knowles_function(alpha,m,x)
File: :file:`integration_radial.irp.f`
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
.. c:function:: example_becke_numerical_grid
.. code:: text
subroutine example_becke_numerical_grid
File: :file:`example.irp.f`
subroutine that illustrates the main features available in becke_numerical_grid
.. c:function:: f_function_becke
.. code:: text
double precision function f_function_becke(x)
File: :file:`step_function_becke.irp.f`
.. c:function:: knowles_function
.. code:: text
double precision function knowles_function(alpha,m,x)
File: :file:`integration_radial.irp.f`
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points : the Log "m" function ( equation (7) in the paper )
.. c:function:: step_function_becke
.. code:: text
double precision function step_function_becke(x)
File: :file:`step_function_becke.irp.f`
Step function of the Becke paper (1988, JCP,88(4))

2
docs/source/modules/bitmask.rst
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@ -31,7 +31,7 @@ transforming a bit string to a list of integers for example.
bit_kind = bit_kind_size / 8
For an example of how to use the bitmaks, see the file :file:`example.irp.f`.

2
docs/source/modules/cis.rst
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@ -25,7 +25,7 @@ EZFIO parameters
.. option:: energy
Variational CIS energy
Variational |CIS| energy

2
docs/source/modules/cisd.rst
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@ -25,7 +25,7 @@ EZFIO parameters
.. option:: energy
Variational CISD energy
Variational |CISD| energy

18
docs/source/modules/davidson.rst
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@ -197,7 +197,7 @@ Providers
double precision, allocatable :: psi_energy_bielec (N_states)
File: :file:`u0_h_u0_bielec.irp.f`
File: :file:`u0_wee_u0.irp.f`
Energy of the current wave function
@ -397,7 +397,7 @@ Subroutines / functions
subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
File: :file:`u0_h_u0_bielec.irp.f`
File: :file:`u0_wee_u0.irp.f`
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
Assumes that the determinants are in psi_det
@ -413,7 +413,7 @@ Subroutines / functions
subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0_bielec.irp.f`
File: :file:`u0_wee_u0.irp.f`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
@ -428,7 +428,7 @@ Subroutines / functions
subroutine H_S2_u_0_bielec_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0_bielec.irp.f_template_457`
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
@ -443,7 +443,7 @@ Subroutines / functions
subroutine H_S2_u_0_bielec_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0_bielec.irp.f_template_457`
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
@ -458,7 +458,7 @@ Subroutines / functions
subroutine H_S2_u_0_bielec_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0_bielec.irp.f_template_457`
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
@ -473,7 +473,7 @@ Subroutines / functions
subroutine H_S2_u_0_bielec_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0_bielec.irp.f_template_457`
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
@ -488,7 +488,7 @@ Subroutines / functions
subroutine H_S2_u_0_bielec_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0_bielec.irp.f_template_457`
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
@ -642,7 +642,7 @@ Subroutines / functions
subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
File: :file:`u0_h_u0_bielec.irp.f`
File: :file:`u0_wee_u0.irp.f`
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
n : number of determinants

93
docs/source/modules/davidson_dressed.rst
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@ -11,96 +11,3 @@ DavidsonDressed
Davidson with single-column dressing.
Providers
---------
.. c:var:: ci_eigenvectors_dressed
.. code:: text
double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
Eigenvectors/values of the CI matrix
.. c:var:: ci_eigenvectors_s2_dressed
.. code:: text
double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
Eigenvectors/values of the CI matrix
.. c:var:: ci_electronic_energy_dressed
.. code:: text
double precision, allocatable :: ci_electronic_energy_dressed (N_states_diag)
double precision, allocatable :: ci_eigenvectors_dressed (N_det,N_states_diag)
double precision, allocatable :: ci_eigenvectors_s2_dressed (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
Eigenvectors/values of the CI matrix
.. c:var:: ci_energy_dressed
.. code:: text
double precision, allocatable :: ci_energy_dressed (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
N_states lowest eigenvalues of the CI matrix
.. c:var:: h_matrix_dressed
.. code:: text
double precision, allocatable :: h_matrix_dressed (N_det,N_det)
File: :file:`diagonalize_ci.irp.f`
Dressed H with Delta_ij
Subroutines / functions
-----------------------
.. c:function:: diagonalize_ci_dressed
.. code:: text
subroutine diagonalize_CI_dressed
File: :file:`diagonalize_ci.irp.f`
Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix

114
docs/source/modules/density_for_dft.rst
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@ -4,8 +4,116 @@
.. default-role:: option
==========
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`
EZFIO parameters
----------------
.. option:: density_for_dft
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.
Default: WFT
.. option:: damping_for_rs_dft
damping factor for the density used in RSFT.
Default: 0.5
Providers
---------
.. c:var:: one_body_dm_alpha_ao_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
double precision, allocatable :: one_body_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
File: :file:`density_for_dft.irp.f`
one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
.. c:var:: one_body_dm_average_mo_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_average_mo_for_dft (mo_tot_num,mo_tot_num)
File: :file:`density_for_dft.irp.f`
.. c:var:: one_body_dm_beta_ao_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
double precision, allocatable :: one_body_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
File: :file:`density_for_dft.irp.f`
one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
.. c:var:: one_body_dm_mo_alpha_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_mo_alpha_for_dft (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_for_dft.irp.f`
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
.. c:var:: one_body_dm_mo_beta_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_mo_beta_for_dft (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_for_dft.irp.f`
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
.. c:var:: one_body_dm_mo_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_mo_for_dft (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_for_dft.irp.f`

141
docs/source/modules/determinants.rst
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@ -8,7 +8,7 @@
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.
@ -291,6 +291,19 @@ Providers
.. c:var:: fock_wee_closed_shell
.. code:: text
double precision, allocatable :: fock_wee_closed_shell (mo_tot_num,mo_tot_num)
File: :file:`mono_excitations_bielec.irp.f`
.. c:var:: h_apply_buffer_allocated
.. code:: text
@ -1608,6 +1621,20 @@ Subroutines / functions
.. c:function:: a_operator_bielec
.. code:: text
subroutine a_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
Needed for diag_H_mat_elem
.. c:function:: ac_operator
.. code:: text
@ -1622,6 +1649,20 @@ Subroutines / functions
.. c:function:: ac_operator_bielec
.. code:: text
subroutine ac_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
File: :file:`slater_rules_wee_mono.irp.f`
Needed for diag_H_mat_elem
.. c:function:: apply_excitation
.. code:: text
@ -1984,6 +2025,20 @@ Subroutines / functions
.. c:function:: diag_h_mat_elem_monoelec
.. code:: text
double precision function diag_H_mat_elem_monoelec(det_in,Nint)
File: :file:`slater_rules_wee_mono.irp.f`
Computes <i|H|i>
.. c:function:: diag_s_mat_elem
.. code:: text
@ -1998,6 +2053,20 @@ Subroutines / functions
.. c:function:: diag_wee_mat_elem
.. code:: text
double precision function diag_wee_mat_elem(det_in,Nint)
File: :file:`slater_rules_wee_mono.irp.f`
Computes <i|H|i>
.. c:function:: do_mono_excitation
.. code:: text
@ -2736,6 +2805,20 @@ Subroutines / functions
.. c:function:: i_h_j_bielec
.. code:: text
subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function:: i_h_j_double_alpha_beta
.. code:: text
@ -2778,6 +2861,34 @@ Subroutines / functions
.. c:function:: i_h_j_mono_spin_monoelec
.. code:: text
subroutine i_H_j_mono_spin_monoelec(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants differing by a single excitation
.. c:function:: i_h_j_monoelec
.. code:: text
subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants
.. c:function:: i_h_j_s2
.. code:: text
@ -2851,6 +2962,20 @@ Subroutines / functions
.. c:function:: i_wee_j_mono
.. code:: text
subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
File: :file:`slater_rules_wee_mono.irp.f`
Returns <i|H|j> where i and j are determinants differing by a single excitation
.. c:function:: is_connected_to
.. code:: text
@ -2935,6 +3060,20 @@ Subroutines / functions
.. c:function:: mono_excitation_wee
.. code:: text
subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
File: :file:`mono_excitations_bielec.irp.f`
.. c:function:: occ_pattern_of_det
.. code:: text

24
docs/source/modules/dft_keywords.rst
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@ -8,9 +8,14 @@
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.
@ -35,14 +40,19 @@ EZFIO parameters
Default: 0.
.. option:: density_for_dft
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
Providers
---------
Default: WFT
.. option:: damping_for_rs_dft
.. c:var:: dft_type
.. code:: text
character*(32) :: dft_type
File: :file:`keywords.irp.f`
defines the type of DFT applied: LDA, GGA etc ...
damping factor for the density used in RSFT.
Default: 0.5

887
docs/source/modules/dressing.rst
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@ -34,890 +34,3 @@ EZFIO parameters
Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
Default: 0.001
Providers
---------
.. c:var:: delta_ij
.. code:: text
double precision, allocatable :: delta_ij (N_states,N_det,2)
File: :file:`dressing.irp.f`
.. c:var:: delta_ij_tmp
.. code:: text
double precision, allocatable :: delta_ij_tmp (N_states,N_det_delta_ij,2)
File: :file:`dressing.irp.f`
.. c:var:: dress_dot_f
.. code:: text
integer, allocatable :: dress_dot_f (dress_N_cp)
integer, allocatable :: dress_p (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_dot_n_0
.. code:: text
double precision, allocatable :: dress_e (N_det_generators,dress_N_cp)
integer, allocatable :: dress_dot_t (0:dress_N_cp)
integer, allocatable :: dress_dot_n_0 (0:dress_N_cp)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_dot_t
.. code:: text
double precision, allocatable :: dress_e (N_det_generators,dress_N_cp)
integer, allocatable :: dress_dot_t (0:dress_N_cp)
integer, allocatable :: dress_dot_n_0 (0:dress_N_cp)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_e
.. code:: text
double precision, allocatable :: dress_e (N_det_generators,dress_N_cp)
integer, allocatable :: dress_dot_t (0:dress_N_cp)
integer, allocatable :: dress_dot_n_0 (0:dress_N_cp)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_e0_denominator
.. code:: text
double precision, allocatable :: dress_e0_denominator (N_states)
File: :file:`energy.irp.f`
E0 in the denominator of the dress
.. c:var:: dress_m_m
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_m_mi
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_n_cp
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_n_cp_max
.. code:: text
integer :: dress_n_cp_max
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_p
.. code:: text
integer, allocatable :: dress_dot_f (dress_N_cp)
integer, allocatable :: dress_p (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_r1
.. code:: text
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: dress_r1 (0:N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_r1_
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: dress_stoch_istate
.. code:: text
integer :: dress_stoch_istate
File: :file:`dress_stoch_routines.irp.f`
State for stochatsic dressing
.. c:var:: dress_t
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: initialize_dress_e0_denominator
.. code:: text
logical :: initialize_dress_e0_denominator
File: :file:`energy.irp.f`
If true, initialize dress_E0_denominator
.. c:var:: n_det_delta_ij
.. code:: text
integer :: n_det_delta_ij
File: :file:`dressing.irp.f`
.. c:var:: psi_from_sorted_gen
.. code:: text
integer, allocatable :: psi_from_sorted_gen (N_det)
File: :file:`alpha_factory.irp.f`
.. c:var:: pt2_cw
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_f
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_j
.. code:: text
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: dress_r1 (0:N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_j_
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_mindetinfirstteeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_n_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_n_tasks_max
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_n_teeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
integer :: pt2_n_tasks_max
integer, allocatable :: pt2_f (N_det_generators)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_u
.. code:: text
integer, allocatable :: dress_m_m (dress_N_cp_max)
integer, allocatable :: pt2_j_ (N_det_generators)
double precision, allocatable :: pt2_u (N_det_generators)
integer, allocatable :: dress_r1_ (0:N_det_generators)
double precision, allocatable :: dress_m_mi (dress_N_cp_max,N_det_generators+1)
integer, allocatable :: dress_t (N_det_generators)
integer :: dress_n_cp
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_u_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_w
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
.. c:var:: pt2_w_t
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`dress_stoch_routines.irp.f`
Subroutines / functions
-----------------------
.. c:function:: alpha_callback
.. code:: text
subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc)
File: :file:`alpha_factory.irp.f`
.. c:function:: alpha_callback_mask
.. code:: text
subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc)
File: :file:`alpha_factory.irp.f`
.. c:function:: bitstring_to_list_in_selection
.. code:: text
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
File: :file:`alpha_factory.irp.f`
Gives the inidices(+1) of the bits set to 1 in the bit string
.. c:function:: count_d1
.. code:: text
subroutine count_d1(countedOrb, p)
File: :file:`alpha_factory.irp.f`
.. c:function:: count_d2
.. code:: text
subroutine count_d2(counted, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: count_pq
.. code:: text
subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
File: :file:`alpha_factory.irp.f`
.. c:function:: create_indexes
.. code:: text
subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz)
File: :file:`alpha_factory.irp.f`
.. c:function:: dress_collector
.. code:: text
subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: dress_find_sample
.. code:: text
integer function dress_find_sample(v, w)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: dress_slave
.. code:: text
subroutine dress_slave
File: :file:`dress_slave.irp.f`
Helper subroutine to compute the dress in distributed mode.
.. c:function:: dress_slave_inproc
.. code:: text
subroutine dress_slave_inproc(i)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: dress_slave_tcp
.. code:: text
subroutine dress_slave_tcp(i,energy)
File: :file:`dress_slave.irp.f`
.. c:function:: dress_zmq
.. code:: text
subroutine dress_zmq()
File: :file:`dress_zmq_routines.irp.f`
.. c:function:: generate_singles_and_doubles
.. code:: text
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc)
File: :file:`alpha_factory.irp.f`
TODO
.. c:function:: get_d1
.. code:: text
subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: get_d2
.. code:: text
subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: past_d1
.. code:: text
subroutine past_d1(bannedOrb, p)
File: :file:`alpha_factory.irp.f`
.. c:function:: past_d2
.. code:: text
subroutine past_d2(banned, p, sp)
File: :file:`alpha_factory.irp.f`
.. c:function:: provide_everything
.. code:: text
subroutine provide_everything
File: :file:`dress_slave.irp.f`
.. c:function:: pull_dress_results
.. code:: text
subroutine pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
File: :file:`run_dress_slave.irp.f`
.. c:function:: push_dress_results
.. code:: text
subroutine push_dress_results(zmq_socket_push, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
File: :file:`run_dress_slave.irp.f`
.. c:function:: run_dress_slave
.. code:: text
subroutine run_dress_slave(thread,iproce,energy)
File: :file:`run_dress_slave.irp.f`
.. c:function:: run_dressing
.. code:: text
subroutine run_dressing(N_st,energy)
File: :file:`dress_general.irp.f`
.. c:function:: run_wf
.. code:: text
subroutine run_wf
File: :file:`dress_slave.irp.f`
.. c:function:: splash_pq
.. code:: text
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, abuf, interesting)
File: :file:`alpha_factory.irp.f`
.. c:function:: spot_isinwf
.. code:: text
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
File: :file:`alpha_factory.irp.f`
.. c:function:: testteethbuilding
.. code:: text
logical function testTeethBuilding(minF, N)
File: :file:`dress_stoch_routines.irp.f`
.. c:function:: zmq_dress
.. code:: text
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
File: :file:`dress_stoch_routines.irp.f`

280
docs/source/modules/fci.rst
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@ -150,6 +150,23 @@ Providers
.. c:var:: pt2_cw
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_e0_denominator
.. code:: text
@ -163,6 +180,65 @@ Providers
.. c:var:: pt2_f
.. code:: text
integer, allocatable :: pt2_f (N_det_generators)
integer :: pt2_n_tasks_max
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_j
.. code:: text
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: pt2_r (N_det_generators)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_mindetinfirstteeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_n_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_n_tasks
.. code:: text
@ -176,6 +252,34 @@ Providers
.. c:var:: pt2_n_tasks_max
.. code:: text
integer, allocatable :: pt2_f (N_det_generators)
integer :: pt2_n_tasks_max
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_n_teeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_r
.. code:: text
@ -203,6 +307,70 @@ Providers
.. c:var:: pt2_u
.. code:: text
double precision, allocatable :: pt2_u (N_det_generators)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_u_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_w
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_w_t
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
Subroutines / functions
-----------------------
@ -222,6 +390,20 @@ Subroutines / functions
.. c:function:: bitstring_to_list_in_selection
.. code:: text
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
File: :file:`selection.irp.f`
Gives the inidices(+1) of the bits set to 1 in the bit string
.. c:function:: create_selection_buffer
.. code:: text
@ -292,6 +474,34 @@ Subroutines / functions
.. c:function:: get_d1
.. code:: text
subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_d2
.. code:: text
subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_m0
.. code:: text
@ -390,6 +600,34 @@ Subroutines / functions
.. c:function:: past_d1
.. code:: text
subroutine past_d1(bannedOrb, p)
File: :file:`selection.irp.f`
.. c:function:: past_d2
.. code:: text
subroutine past_d2(banned, p, sp)
File: :file:`selection.irp.f`
.. c:function:: pt2
.. code:: text
@ -614,6 +852,48 @@ Subroutines / functions
.. c:function:: splash_pq
.. code:: text
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
File: :file:`selection.irp.f`
.. c:function:: spot_isinwf
.. code:: text
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
File: :file:`selection.irp.f`
.. c:function:: testteethbuilding
.. code:: text
logical function testTeethBuilding(minF, N)
File: :file:`pt2_stoch_routines.irp.f`
.. c:function:: zmq_pt2
.. code:: text

67
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@ -33,6 +33,33 @@ Providers
.. c:var:: n_det_generators
.. code:: text
integer :: n_det_generators
File: :file:`generators.irp.f`
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
.. c:var:: psi_coef_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_coef_sorted_gen
.. code:: text
@ -48,6 +75,20 @@ Providers
.. c:var:: psi_det_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_det_sorted_gen
.. code:: text
@ -76,3 +117,29 @@ Providers
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: select_max
.. code:: text
double precision, allocatable :: select_max (size_select_max)
File: :file:`generators.irp.f`
Memo to skip useless selectors
.. c:var:: size_select_max
.. code:: text
integer :: size_select_max
File: :file:`generators.irp.f`
Size of the select_max array

328
docs/source/modules/hartree_fock.rst
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@ -12,13 +12,20 @@ Hartree-Fock
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals).
The Hartree-Fock program does the following:
The Hartree-Fock in an SCF and therefore is based on the ``scf_utils`` structure.
It performs the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations
The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
The main are:
# :option:`scf_utils thresh_scf`
# :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
@ -43,58 +50,11 @@ To start a calculation from scratch, the simplest way is to remove the
EZFIO parameters
----------------
.. option:: max_dim_diis
Maximum size of the |DIIS| extrapolation procedure
Default: 15
.. option:: threshold_diis
Threshold on the convergence of the |DIIS| error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
Default: 0.
.. option:: thresh_scf
Threshold on the convergence of the Hartree Fock energy.
Default: 1.e-10
.. option:: n_it_scf_max
Maximum number of |SCF| iterations
Default: 500
.. option:: level_shift
Initial value of the energy shift on the virtual |MOs|
Default: 0.0
.. option:: scf_algorithm
Type of |SCF| algorithm used. Possible choices are [ Simple | DIIS]
Default: DIIS
.. option:: mo_guess_type
Initial MO guess. Can be [ Huckel | HCore ]
Default: Huckel
.. option:: energy
Calculated HF energy
Energy HF
.. option:: no_oa_or_av_opt
If |true|, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the |SCF| procedure
Default: False
Default: 0.
Providers
@ -108,7 +68,7 @@ Providers
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix.irp.f`
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
@ -122,80 +82,24 @@ Providers
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix.irp.f`
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: eigenvalues_fock_matrix_ao
.. c:var:: extra_e_contrib_density
.. code:: text
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
double precision :: extra_e_contrib_density
File: :file:`diis.irp.f`
File: :file:`hf_energy.irp.f`
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
.. c:var:: eigenvectors_fock_matrix_ao
.. code:: text
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
File: :file:`diis.irp.f`
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
.. c:var:: eigenvectors_fock_matrix_mo
.. code:: text
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_tot_num)
File: :file:`diagonalize_fock.irp.f`
Eigenvector of the Fock matrix in the MO basis obtained with level shift.
.. c:var:: extrapolate_fock_matrix
.. code:: text
subroutine extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO_,size_Fock_matrix_AO, &
iteration_SCF,dim_DIIS &
)
File: :file:`roothaan_hall_scf.irp.f`
Compute the extrapolated Fock matrix using the DIIS procedure
.. c:var:: fock_matrix_ao
.. code:: text
double precision, allocatable :: fock_matrix_ao (ao_num,ao_num)
File: :file:`fock_matrix.irp.f`
Fock matrix in AO basis set
Extra contribution to the SCF energy coming from the density.
For a Hartree-Fock calculation: extra_e_contrib_density = 0
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
@ -207,7 +111,7 @@ Providers
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix.irp.f`
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
@ -221,162 +125,54 @@ Providers
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix.irp.f`
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: fock_matrix_diag_mo
.. code:: text
double precision, allocatable :: fock_matrix_mo (mo_tot_num,mo_tot_num)
double precision, allocatable :: fock_matrix_diag_mo (mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is
| F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K |
F = 1/2 (Fa + Fb)
K = Fb - Fa
.. c:var:: fock_matrix_mo
.. code:: text
double precision, allocatable :: fock_matrix_mo (mo_tot_num,mo_tot_num)
double precision, allocatable :: fock_matrix_diag_mo (mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is
| F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K |
F = 1/2 (Fa + Fb)
K = Fb - Fa
.. c:var:: fock_matrix_mo_alpha
.. code:: text
double precision, allocatable :: fock_matrix_mo_alpha (mo_tot_num,mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis
.. c:var:: fock_matrix_mo_beta
.. code:: text
double precision, allocatable :: fock_matrix_mo_beta (mo_tot_num,mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis
.. c:var:: fps_spf_matrix_ao
.. code:: text
double precision, allocatable :: fps_spf_matrix_ao (AO_num,AO_num)
File: :file:`diis.irp.f`
Commutator FPS - SPF
.. c:var:: fps_spf_matrix_mo
.. code:: text
double precision, allocatable :: fps_spf_matrix_mo (mo_tot_num,mo_tot_num)
File: :file:`diis.irp.f`
Commutator FPS - SPF in MO basis
.. c:var:: hf_density_matrix_ao
.. code:: text
double precision, allocatable :: hf_density_matrix_ao (ao_num,ao_num)
File: :file:`hf_density_matrix_ao.irp.f`
S^{-1}.P.S^{-1} where P = C.C^t
.. c:var:: hf_density_matrix_ao_alpha
.. code:: text
double precision, allocatable :: hf_density_matrix_ao_alpha (ao_num,ao_num)
File: :file:`hf_density_matrix_ao.irp.f`
S^{-1}.P_alpha.S^{-1}
.. c:var:: hf_density_matrix_ao_beta
.. code:: text
double precision, allocatable :: hf_density_matrix_ao_beta (ao_num,ao_num)
File: :file:`hf_density_matrix_ao.irp.f`
S^{-1}.P_beta.S^{-1}
.. c:var:: hf_energy
.. code:: text
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
File: :file:`fock_matrix.irp.f`
File: :file:`hf_energy.irp.f`
Hartree-Fock energy
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
.. c:var:: threshold_diis_nonzero
.. c:var:: hf_one_electron_energy
.. code:: text
double precision :: threshold_diis_nonzero
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
File: :file:`diis.irp.f`
File: :file:`hf_energy.irp.f`
If threshold_DIIS is zero, choose sqrt(thresh_scf)
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
.. c:var:: hf_two_electron_energy
.. code:: text
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
File: :file:`hf_energy.irp.f`
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
@ -392,7 +188,7 @@ Subroutines / functions
subroutine create_guess
File: :file:`scf.irp.f`
File: :file:`scf_old.irp.f`
Create a MO guess if no MOs are present in the EZFIO directory
@ -400,41 +196,13 @@ Subroutines / functions
.. c:function:: huckel_guess
.. code:: text
subroutine huckel_guess
File: :file:`huckel.irp.f`
Build the MOs using the extended Huckel model
.. c:function:: roothaan_hall_scf
.. code:: text
subroutine Roothaan_Hall_SCF
File: :file:`roothaan_hall_scf.irp.f`
Roothaan-Hall algorithm for SCF Hartree-Fock calculation
.. c:function:: run
.. code:: text
subroutine run
File: :file:`scf.irp.f`
File: :file:`scf_old.irp.f`
Run SCF calculation
@ -448,7 +216,7 @@ Subroutines / functions
subroutine scf
File: :file:`scf.irp.f`
File: :file:`scf_old.irp.f`
Produce `Hartree_Fock` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: hartree_fock.energy optional: mo_basis.mo_coef

43
docs/source/modules/mo_basis.rst
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@ -82,6 +82,20 @@ Providers
.. c:var:: mo_coef_begin_iteration
.. code:: text
double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_tot_num)
File: :file:`track_orb.irp.f`
Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
Usefull to track some orbitals
.. c:var:: mo_coef_in_ao_ortho_basis
.. code:: text
@ -238,6 +252,21 @@ Subroutines / functions
.. c:function:: initialize_mo_coef_begin_iteration
.. code:: text
subroutine initialize_mo_coef_begin_iteration
File: :file:`track_orb.irp.f`
Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
.. c:function:: mix_mo_jk
.. code:: text
@ -297,6 +326,20 @@ Subroutines / functions
.. c:function:: reorder_active_orb
.. code:: text
subroutine reorder_active_orb
File: :file:`track_orb.irp.f`
routines that takes the current :c:data:`mo_coef` and reorder the active orbitals (see :c:data:`list_act` and :c:data:`n_act_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
.. c:function:: save_mos
.. code:: text

465
docs/source/modules/mo_two_e_integrals.rst
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@ -37,12 +37,6 @@ EZFIO parameters
Default: None
.. option:: disk_access_mo_integrals_erf
Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_integrals_threshold
If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
@ -81,21 +75,8 @@ Providers
File: :file:`integrals_3_index.irp.f`
.. c:var:: big_array_coulomb_integrals_erf
.. code:: text
double precision, allocatable :: big_array_coulomb_integrals_erf (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: big_array_exchange_integrals_erf (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`integrals_3_index.irp.f`
big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
@ -109,21 +90,8 @@ Providers
File: :file:`integrals_3_index.irp.f`
.. c:var:: big_array_exchange_integrals_erf
.. code:: text
double precision, allocatable :: big_array_coulomb_integrals_erf (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: big_array_exchange_integrals_erf (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`integrals_3_index.irp.f`
big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
@ -136,7 +104,7 @@ Providers
File: :file:`core_quantities.irp.f`
energy from the core : contains all core-core contributions
@ -154,20 +122,6 @@ Providers
.. c:var:: insert_into_mo_integrals_erf_map
.. code:: text
subroutine insert_into_mo_integrals_erf_map(n_integrals, &
buffer_i, buffer_values, thr)
File: :file:`map_integrals_erf.irp.f`
Create new entry into MO map, or accumulate in an existing entry
.. c:var:: insert_into_mo_integrals_map
.. code:: text
@ -182,96 +136,6 @@ Providers
.. c:var:: mo_bielec_integral_erf_jj
.. code:: text
double precision, allocatable :: mo_bielec_integral_erf_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_erf_jj_anti
.. code:: text
double precision, allocatable :: mo_bielec_integral_erf_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_erf_jj_anti_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_erf_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_erf_jj_exchange
.. code:: text
double precision, allocatable :: mo_bielec_integral_erf_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_erf_jj_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_erf_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_erf_jj_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_erf_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_jj
.. code:: text
@ -407,19 +271,6 @@ Providers
.. c:var:: mo_bielec_integrals_erf_in_map
.. code:: text
logical :: mo_bielec_integrals_erf_in_map
File: :file:`mo_bi_integrals_erf.irp.f`
If True, the map of MO bielectronic integrals is provided
.. c:var:: mo_bielec_integrals_in_map
.. code:: text
@ -510,60 +361,6 @@ Providers
.. c:var:: mo_integrals_erf_cache
.. code:: text
double precision, allocatable :: mo_integrals_erf_cache (0:64*64*64*64)
File: :file:`map_integrals_erf.irp.f`
Cache of MO integrals for fast access
.. c:var:: mo_integrals_erf_cache_max
.. code:: text
integer :: mo_integrals_erf_cache_min
integer :: mo_integrals_erf_cache_max
File: :file:`map_integrals_erf.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_erf_cache_min
.. code:: text
integer :: mo_integrals_erf_cache_min
integer :: mo_integrals_erf_cache_max
File: :file:`map_integrals_erf.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_erf_map
.. code:: text
type(map_type) :: mo_integrals_erf_map
File: :file:`map_integrals_erf.irp.f`
MO integrals
.. c:var:: mo_integrals_map
.. code:: text
@ -591,20 +388,6 @@ Providers
.. c:var:: read_mo_integrals_erf
.. code:: text
logical :: read_mo_integrals_erf
logical :: write_mo_integrals_erf
File: :file:`read_write.irp.f`
Flag to read or write the |MO| erf integrals
.. c:var:: write_mo_integrals
.. code:: text
@ -619,20 +402,6 @@ Providers
.. c:var:: write_mo_integrals_erf
.. code:: text
logical :: read_mo_integrals_erf
logical :: write_mo_integrals_erf
File: :file:`read_write.irp.f`
Flag to read or write the |MO| erf integrals
Subroutines / functions
-----------------------
@ -652,20 +421,6 @@ Subroutines / functions
.. c:function:: add_integrals_to_map_erf
.. code:: text
subroutine add_integrals_to_map_erf(mask_ijkl)
File: :file:`mo_bi_integrals_erf.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: add_integrals_to_map_no_exit_34
.. code:: text
@ -694,20 +449,6 @@ Subroutines / functions
.. c:function:: clear_mo_erf_map
.. code:: text
subroutine clear_mo_erf_map
File: :file:`mo_bi_integrals_erf.irp.f`
Frees the memory of the MO map
.. c:function:: clear_mo_map
.. code:: text
@ -750,20 +491,6 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integral_erf
.. code:: text
double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
File: :file:`map_integrals_erf.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: get_mo_bielec_integrals
.. code:: text
@ -792,76 +519,6 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integrals_erf
.. code:: text
subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_coulomb_ii
.. code:: text
subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_exch_ii
.. code:: text
subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_i1j1
.. code:: text
subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) erf(mu_erf * r12) /r12 k(2)l(2) i, j for k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_ij
.. code:: text
subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i(1)j(2) 1/r12 k(1)l(2) i, j for k,l fixed.
.. c:function:: get_mo_bielec_integrals_exch_ii
.. code:: text
@ -876,6 +533,20 @@ Subroutines / functions
.. c:function:: get_mo_bielec_integrals_i1j1
.. code:: text
subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) 1/r12 k(2)l(2) i, j for k,l fixed.
.. c:function:: get_mo_bielec_integrals_ij
.. code:: text
@ -890,20 +561,6 @@ Subroutines / functions
.. c:function:: get_mo_erf_map_size
.. code:: text
integer*8 function get_mo_erf_map_size()
File: :file:`map_integrals_erf.irp.f`
Return the number of elements in the MO map
.. c:function:: get_mo_map_size
.. code:: text
@ -932,20 +589,6 @@ Subroutines / functions
.. c:function:: load_mo_integrals_erf
.. code:: text
integer function load_mo_integrals_erf(filename)
File: :file:`map_integrals_erf.irp.f`
Read from disk the $ao integrals
.. c:function:: mo_bielec_integral
.. code:: text
@ -960,34 +603,6 @@ Subroutines / functions
.. c:function:: mo_bielec_integral_erf
.. code:: text
double precision function mo_bielec_integral_erf(i,j,k,l)
File: :file:`map_integrals_erf.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: mo_bielec_integrals_erf_index
.. code:: text
subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
File: :file:`mo_bi_integrals_erf.irp.f`
Computes an unique index for i,j,k,l integrals
.. c:function:: mo_bielec_integrals_index
.. code:: text
@ -999,45 +614,3 @@ Subroutines / functions
Computes an unique index for i,j,k,l integrals
.. c:function:: provide_all_mo_integrals_erf
.. code:: text
subroutine provide_all_mo_integrals_erf
File: :file:`mo_bi_integrals_erf.irp.f`
.. c:function:: save_erf_bi_elec_integrals_mo
.. code:: text
subroutine save_erf_bi_elec_integrals_mo
File: :file:`routines_save_integrals_erf.irp.f`
.. c:function:: save_erf_bielec_ints_mo_into_ints_mo
.. code:: text
subroutine save_erf_bielec_ints_mo_into_ints_mo
File: :file:`routines_save_integrals_erf.irp.f`

71
docs/source/modules/single_ref_method.rst
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@ -12,74 +12,3 @@ Include this module for single reference methods.
Using this module, the only generator determinant is the Hartree-Fock determinant.
Providers
---------
.. c:var:: n_det_generators
.. code:: text
integer :: n_det_generators
File: :file:`generators.irp.f`
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
.. c:var:: psi_coef_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_det_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: select_max
.. code:: text
double precision, allocatable :: select_max (1)
File: :file:`generators.irp.f`
Memo to skip useless selectors
.. c:var:: size_select_max
.. code:: text
integer :: size_select_max
File: :file:`generators.irp.f`
Size of select_max

28
docs/source/modules/slave.rst
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@ -18,6 +18,20 @@ Subroutines / functions
.. c:function:: provide_everything
.. code:: text
subroutine provide_everything
File: :file:`slave_cipsi.irp.f`
.. c:function:: qp_ao_ints
.. code:: text
@ -32,6 +46,20 @@ Subroutines / functions
.. c:function:: run_wf
.. code:: text
subroutine run_wf
File: :file:`slave_cipsi.irp.f`
.. c:function:: slave
.. code:: text

61
docs/source/modules/tools.rst
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@ -17,6 +17,20 @@ Subroutines / functions
.. c:function:: diagonalize_h
.. code:: text
subroutine diagonalize_h
File: :file:`diagonalize_h.irp.f`
program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
.. c:function:: fcidump
.. code:: text
@ -59,6 +73,37 @@ Subroutines / functions
.. c:function:: print_wf
.. code:: text
subroutine print_wf
File: :file:`print_wf.irp.f`
print the wave function stored in the EZFIO folder in the intermediate normalization
it also prints a lot of information regarding the excitation operators from the reference determinant
and a first-order perturbative analysis of the wave function.
If the wave function strongly deviates from the first-order analysis, something funny is going on :)
.. c:function:: routine
.. code:: text
subroutine routine
File: :file:`write_integrals_erf.irp.f`
.. c:function:: save_natorb
.. code:: text
@ -73,6 +118,22 @@ Subroutines / functions
.. c:function:: save_one_body_dm
.. code:: text
subroutine save_one_body_dm
File: :file:`save_one_body_dm.irp.f`
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
.. c:function:: save_ortho_mos
.. code:: text

367
docs/source/programmers_guide/index_providers.rst
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@ -3,10 +3,8 @@ Index of Providers
* :c:data:`abs_psi_coef_max`
* :c:data:`abs_psi_coef_min`
* :c:data:`active_excitation_to_determinants_idx`
* :c:data:`active_excitation_to_determinants_val`
* :c:data:`active_hh_idx`
* :c:data:`active_pp_idx`
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points`
* :c:data:`ao_bi_elec_integral_alpha`
* :c:data:`ao_bi_elec_integral_beta`
* :c:data:`ao_bielec_integral_erf_schwartz`
@ -24,6 +22,7 @@ Index of Providers
* :c:data:`ao_coef_normalized`
* :c:data:`ao_coef_normalized_ordered`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_deriv2_x`
* :c:data:`ao_deriv2_y`
* :c:data:`ao_deriv2_z`
@ -36,6 +35,7 @@ Index of Providers
* :c:data:`ao_expo`
* :c:data:`ao_expo_ordered`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_integrals_cache`
* :c:data:`ao_integrals_cache_max`
* :c:data:`ao_integrals_cache_min`
@ -70,7 +70,10 @@ Index of Providers
* :c:data:`ao_overlap_x`
* :c:data:`ao_overlap_y`
* :c:data:`ao_overlap_z`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_potential_beta_xc`
* :c:data:`ao_power`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`ao_prim_num_max`
* :c:data:`ao_pseudo_integral`
@ -79,13 +82,41 @@ Index of Providers
* :c:data:`ao_spread_x`
* :c:data:`ao_spread_y`
* :c:data:`ao_spread_z`
* :c:data:`aos_dsr_vc_alpha_pbe_w`
* :c:data:`aos_dsr_vc_beta_pbe_w`
* :c:data:`aos_dsr_vx_alpha_pbe_w`
* :c:data:`aos_dsr_vx_beta_pbe_w`
* :c:data:`aos_dvc_alpha_pbe_w`
* :c:data:`aos_dvc_beta_pbe_w`
* :c:data:`aos_dvx_alpha_pbe_w`
* :c:data:`aos_dvx_beta_pbe_w`
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_in_r_array`
* :c:data:`aos_in_r_array_transp`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_lapl_in_r_array_transp`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_sr_vc_beta_lda_w`
* :c:data:`aos_sr_vc_beta_pbe_w`
* :c:data:`aos_sr_vx_alpha_lda_w`
* :c:data:`aos_sr_vx_alpha_pbe_w`
* :c:data:`aos_sr_vx_beta_lda_w`
* :c:data:`aos_sr_vx_beta_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`aos_vc_beta_lda_w`
* :c:data:`aos_vc_beta_pbe_w`
* :c:data:`aos_vx_alpha_lda_w`
* :c:data:`aos_vx_alpha_pbe_w`
* :c:data:`aos_vx_beta_lda_w`
* :c:data:`aos_vx_beta_pbe_w`
* :c:data:`apply_exc_to_psi`
* :c:data:`barycentric_electronic_energy`
* :c:data:`bi_elec_ref_bitmask_energy`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_coulomb_integrals_erf`
* :c:data:`big_array_exchange_integrals`
* :c:data:`big_array_exchange_integrals_erf`
* :c:data:`binom`
* :c:data:`binom_int`
* :c:data:`binom_int_transp`
@ -107,23 +138,23 @@ Index of Providers
* :c:data:`ci_dressed_pt2_new_eigenvectors_s2`
* :c:data:`ci_dressed_pt2_new_energy`
* :c:data:`ci_eigenvectors`
* :c:data:`ci_eigenvectors_dressed`
* :c:data:`ci_eigenvectors_s2`
* :c:data:`ci_eigenvectors_s2_dressed`
* :c:data:`ci_electronic_dressed_pt2_new_energy`
* :c:data:`ci_electronic_energy`
* :c:data:`ci_electronic_energy_dressed`
* :c:data:`ci_energy`
* :c:data:`ci_energy_dressed`
* :c:data:`closed_shell_ref_bitmask`
* :c:data:`coef_hf_selector`
* :c:data:`core_bitmask`
* :c:data:`core_energy`
* :c:data:`core_energy_erf`
* :c:data:`core_fock_operator`
* :c:data:`core_fock_operator_erf`
* :c:data:`core_inact_act_bitmask_4`
* :c:data:`core_inact_virt_bitmask`
* :c:data:`corr_e_from_1h1p`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`correlation_functional`
* :c:data:`damping_for_rs_dft`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_body_alpha_dm_mo`
@ -133,18 +164,14 @@ Index of Providers
* :c:data:`degree_max_generators`
* :c:data:`degree_max_integration_lebedev`
* :c:data:`delta_e_per_selector`
* :c:data:`delta_ij`
* :c:data:`delta_ij_mrpt`
* :c:data:`delta_ij_tmp`
* :c:data:`density_for_dft`
* :c:data:`det_alpha_norm`
* :c:data:`det_beta_norm`
* :c:data:`det_to_occ_pattern`
* :c:data:`dia_hla_`
* :c:data:`dia_sla_`
* :c:data:`dft_type`
* :c:data:`diag_algorithm`
* :c:data:`diagonal_h_matrix_on_psi_det`
* :c:data:`dij`
* :c:data:`dij_unique`
* :c:data:`disk_access_ao_integrals`
* :c:data:`disk_access_ao_integrals_erf`
* :c:data:`disk_access_ao_one_integrals`
@ -160,21 +187,7 @@ Index of Providers
* :c:data:`do_third_order_1h1p`
* :c:data:`double_exc_bitmask`
* :c:data:`double_index_selectors`
* :c:data:`dress_dot_f`
* :c:data:`dress_dot_n_0`
* :c:data:`dress_dot_t`
* :c:data:`dress_e`
* :c:data:`dress_e0_denominator`
* :c:data:`dress_m_m`
* :c:data:`dress_m_mi`
* :c:data:`dress_n_cp`
* :c:data:`dress_n_cp_max`
* :c:data:`dress_p`
* :c:data:`dress_r1`
* :c:data:`dress_r1_`
* :c:data:`dress_relative_error`
* :c:data:`dress_stoch_istate`
* :c:data:`dress_t`
* :c:data:`dr_radial_integral`
* :c:data:`dressed_column_idx`
* :c:data:`dressing_column_h`
* :c:data:`dressing_column_s`
@ -182,6 +195,10 @@ Index of Providers
* :c:data:`e_corr_double_only`
* :c:data:`e_corr_per_selectors`
* :c:data:`e_corr_second_order`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`effective_one_e_potential`
* :c:data:`effective_one_e_potential_without_kin`
* :c:data:`eigenvalues_fock_matrix_ao`
* :c:data:`eigenvectors_fock_matrix_ao`
* :c:data:`eigenvectors_fock_matrix_mo`
@ -191,26 +208,43 @@ Index of Providers
* :c:data:`elec_num_tab`
* :c:data:`element_mass`
* :c:data:`element_name`
* :c:data:`energy_c`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_pbe`
* :c:data:`energy_cas_dyall`
* :c:data:`energy_cas_dyall_no_exchange`
* :c:data:`energy_iterations`
* :c:data:`energy_sr_c_lda`
* :c:data:`energy_sr_c_pbe`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`exc_degree_per_selectors`
* :c:data:`excs_`
* :c:data:`exchange_functional`
* :c:data:`expected_s2`
* :c:data:`extra_e_contrib_density`
* :c:data:`extrapolate_fock_matrix`
* :c:data:`extrapolated_energy`
* :c:data:`ezfio_filename`
* :c:data:`ezfio_work_dir`
* :c:data:`fact_inv`
* :c:data:`fill_h_apply_buffer_selection`
* :c:data:`final_grid_points`
* :c:data:`final_weight_functions_at_final_grid_points`
* :c:data:`final_weight_functions_at_grid_points`
* :c:data:`fock_core_inactive`
* :c:data:`fock_core_inactive_from_act`
* :c:data:`fock_core_inactive_total`
* :c:data:`fock_core_inactive_total_spin_trace`
* :c:data:`fock_matrix_alpha_no_xc_ao`
* :c:data:`fock_matrix_ao`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`fock_matrix_ao_beta`
* :c:data:`fock_matrix_beta_no_xc_ao`
* :c:data:`fock_matrix_diag_mo`
* :c:data:`fock_matrix_energy`
* :c:data:`fock_matrix_mo`
* :c:data:`fock_matrix_mo_alpha`
* :c:data:`fock_matrix_mo_beta`
@ -220,6 +254,7 @@ Index of Providers
* :c:data:`fock_virt_from_core_inact`
* :c:data:`fock_virt_total`
* :c:data:`fock_virt_total_spin_trace`
* :c:data:`fock_wee_closed_shell`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`fps_spf_matrix_mo`
* :c:data:`full_ijkl_bitmask`
@ -234,25 +269,30 @@ Index of Providers
* :c:data:`general_primitive_integral_erf`
* :c:data:`generators_bitmask`
* :c:data:`generators_bitmask_restart`
* :c:data:`gga_sr_type_functionals`
* :c:data:`gga_type_functionals`
* :c:data:`give_holes_and_particles_in_active_space`
* :c:data:`grad_aos_dsr_vc_alpha_pbe_w`
* :c:data:`grad_aos_dsr_vc_beta_pbe_w`
* :c:data:`grad_aos_dsr_vx_alpha_pbe_w`
* :c:data:`grad_aos_dsr_vx_beta_pbe_w`
* :c:data:`grad_aos_dvc_alpha_pbe_w`
* :c:data:`grad_aos_dvc_beta_pbe_w`
* :c:data:`grad_aos_dvx_alpha_pbe_w`
* :c:data:`grad_aos_dvx_beta_pbe_w`
* :c:data:`grid_points_per_atom`
* :c:data:`grid_points_radial`
* :c:data:`h0_type`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`h_apply_buffer_lock`
* :c:data:`h_matrix_all_dets`
* :c:data:`h_matrix_cas`
* :c:data:`h_matrix_dressed`
* :c:data:`h_matrix_ref`
* :c:data:`has_a_unique_parent`
* :c:data:`hf_bitmask`
* :c:data:`hf_density_matrix_ao`
* :c:data:`hf_density_matrix_ao_alpha`
* :c:data:`hf_density_matrix_ao_beta`
* :c:data:`hf_energy`
* :c:data:`hh_exists`
* :c:data:`hh_nex`
* :c:data:`hh_shortcut`
* :c:data:`hij_cache_`
* :c:data:`hij_mrcc`
* :c:data:`hf_exchange`
* :c:data:`hf_one_electron_energy`
* :c:data:`hf_two_electron_energy`
* :c:data:`hmatrix_dressed_pt2_new`
* :c:data:`hmatrix_dressed_pt2_new_symmetrized`
* :c:data:`holes_operators`
@ -269,7 +309,6 @@ Index of Providers
* :c:data:`i_x2_new`
* :c:data:`i_x2_pol_mult`
* :c:data:`i_x2_pol_mult_mono_elec`
* :c:data:`idx_buf`
* :c:data:`idx_cas`
* :c:data:`idx_non_cas`
* :c:data:`idx_non_ref`
@ -278,29 +317,30 @@ Index of Providers
* :c:data:`idx_ref`
* :c:data:`inact_bitmask`
* :c:data:`inact_virt_bitmask`
* :c:data:`index_final_points`
* :c:data:`index_final_points_reverse`
* :c:data:`index_holes_bitmask`
* :c:data:`index_particl_bitmask`
* :c:data:`inertia_tensor`
* :c:data:`inertia_tensor_eigenvalues`
* :c:data:`inertia_tensor_eigenvectors`
* :c:data:`initialize_dress_e0_denominator`
* :c:data:`initialize_pt2_e0_denominator`
* :c:data:`insert_into_mo_integrals_erf_map`
* :c:data:`insert_into_mo_integrals_map`
* :c:data:`int_erf_3_index`
* :c:data:`int_erf_3_index_exc`
* :c:data:`integral_density_alpha_knowles_becke_per_atom`
* :c:data:`integral_density_beta_knowles_becke_per_atom`
* :c:data:`inv_int`
* :c:data:`inv_norm_psi_ref`
* :c:data:`inv_selectors_coef_hf`
* :c:data:`inv_selectors_coef_hf_squared`
* :c:data:`iradix_sort`
* :c:data:`iradix_sort_big`
* :c:data:`is_active_exc`
* :c:data:`kinetic_ref_bitmask_energy`
* :c:data:`ks_energy`
* :c:data:`l3_weight`
* :c:data:`l_to_charater`
* :c:data:`lambda_mrcc`
* :c:data:`lambda_mrcc_kept`
* :c:data:`lambda_mrcc_pt2`
* :c:data:`lambda_type`
* :c:data:`level_shift`
* :c:data:`list_act`
* :c:data:`list_act_reverse`
@ -314,15 +354,10 @@ Index of Providers
* :c:data:`list_inact_reverse`
* :c:data:`list_virt`
* :c:data:`list_virt_reverse`
* :c:data:`m_knowles`
* :c:data:`max_degree_exc`
* :c:data:`max_dim_diis`
* :c:data:`max_exc_pert`
* :c:data:`mo_bielec_integral_erf_jj`
* :c:data:`mo_bielec_integral_erf_jj_anti`
* :c:data:`mo_bielec_integral_erf_jj_anti_from_ao`
* :c:data:`mo_bielec_integral_erf_jj_exchange`
* :c:data:`mo_bielec_integral_erf_jj_exchange_from_ao`
* :c:data:`mo_bielec_integral_erf_jj_from_ao`
* :c:data:`mo_bielec_integral_jj`
* :c:data:`mo_bielec_integral_jj_anti`
* :c:data:`mo_bielec_integral_jj_anti_from_ao`
@ -336,6 +371,7 @@ Index of Providers
* :c:data:`mo_bielec_integrals_in_map`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_coef_begin_iteration`
* :c:data:`mo_coef_in_ao_ortho_basis`
* :c:data:`mo_coef_transp`
* :c:data:`mo_dipole_x`
@ -367,18 +403,24 @@ Index of Providers
* :c:data:`mo_spread_y`
* :c:data:`mo_spread_z`
* :c:data:`mo_tot_num`
* :c:data:`mo_two_e_int_erf_jj`
* :c:data:`mo_two_e_int_erf_jj_anti`
* :c:data:`mo_two_e_int_erf_jj_anti_from_ao`
* :c:data:`mo_two_e_int_erf_jj_exchange`
* :c:data:`mo_two_e_int_erf_jj_exchange_from_ao`
* :c:data:`mo_two_e_int_erf_jj_from_ao`
* :c:data:`mono_elec_ref_bitmask_energy`
* :c:data:`mos_grad_in_r_array`
* :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_transp`
* :c:data:`mos_lapl_in_r_array`
* :c:data:`mpi_bit_kind`
* :c:data:`mpi_initialized`
* :c:data:`mpi_master`
* :c:data:`mpi_rank`
* :c:data:`mpi_size`
* :c:data:`mrcc_ata_ind`
* :c:data:`mrcc_ata_val`
* :c:data:`mrcc_col_shortcut`
* :c:data:`mrcc_n_col`
* :c:data:`mrmode`
* :c:data:`mu_erf`
* :c:data:`mu_erf_dft`
* :c:data:`n_act_orb`
* :c:data:`n_aos_max`
* :c:data:`n_cas_bitmask`
@ -390,7 +432,6 @@ Index of Providers
* :c:data:`n_det_alpha_unique`
* :c:data:`n_det_beta_unique`
* :c:data:`n_det_cas`
* :c:data:`n_det_delta_ij`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
@ -401,21 +442,19 @@ Index of Providers
* :c:data:`n_det_selectors`
* :c:data:`n_double_exc_bitmasks`
* :c:data:`n_double_selectors`
* :c:data:`n_ex_exists`
* :c:data:`n_exc_active`
* :c:data:`n_exc_active_sze`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_hh_exists`
* :c:data:`n_inact_orb`
* :c:data:`n_inact_orb_allocate`
* :c:data:`n_int`
* :c:data:`n_it_max_dressed_ci`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_occ_pattern`
* :c:data:`n_points_final_grid`
* :c:data:`n_points_grid_per_atom`
* :c:data:`n_points_integration_angular`
* :c:data:`n_points_integration_angular_lebedev`
* :c:data:`n_pp_exists`
* :c:data:`n_points_radial_grid`
* :c:data:`n_pt_max_i_x`
* :c:data:`n_pt_max_integrals`
* :c:data:`n_single_exc_bitmasks`
@ -431,6 +470,7 @@ Index of Providers
* :c:data:`nproc`
* :c:data:`nthreads_davidson`
* :c:data:`nucl_aos`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
@ -454,31 +494,69 @@ Index of Providers
* :c:data:`one_anhil_one_creat_inact_virt`
* :c:data:`one_anhil_one_creat_inact_virt_bis`
* :c:data:`one_anhil_one_creat_inact_virt_norm`
* :c:data:`one_body_dm_alpha_and_grad_at_r`
* :c:data:`one_body_dm_alpha_ao_for_dft`
* :c:data:`one_body_dm_alpha_at_r`
* :c:data:`one_body_dm_ao_alpha`
* :c:data:`one_body_dm_ao_beta`
* :c:data:`one_body_dm_average_mo_for_dft`
* :c:data:`one_body_dm_beta_and_grad_at_r`
* :c:data:`one_body_dm_beta_ao_for_dft`
* :c:data:`one_body_dm_beta_at_r`
* :c:data:`one_body_dm_dagger_mo_spin_index`
* :c:data:`one_body_dm_mo`
* :c:data:`one_body_dm_mo_alpha`
* :c:data:`one_body_dm_mo_alpha_and_grad_at_grid_points`
* :c:data:`one_body_dm_mo_alpha_at_grid_points`
* :c:data:`one_body_dm_mo_alpha_average`
* :c:data:`one_body_dm_mo_alpha_for_dft`
* :c:data:`one_body_dm_mo_beta`
* :c:data:`one_body_dm_mo_beta_and_grad_at_grid_points`
* :c:data:`one_body_dm_mo_beta_at_grid_points`
* :c:data:`one_body_dm_mo_beta_average`
* :c:data:`one_body_dm_mo_beta_for_dft`
* :c:data:`one_body_dm_mo_diff`
* :c:data:`one_body_dm_mo_for_dft`
* :c:data:`one_body_dm_mo_spin_index`
* :c:data:`one_body_grad_2_dm_alpha_at_r`
* :c:data:`one_body_grad_2_dm_beta_at_r`
* :c:data:`one_body_single_double_dm_mo_alpha`
* :c:data:`one_body_single_double_dm_mo_beta`
* :c:data:`one_body_spin_density_ao`
* :c:data:`one_body_spin_density_mo`
* :c:data:`one_creat`
* :c:data:`one_creat_virt`
* :c:data:`one_electron_energy`
* :c:data:`only_expected_s2`
* :c:data:`output_cpu_time_0`
* :c:data:`output_wall_time_0`
* :c:data:`overlap_gaussian_xyz`
* :c:data:`particles_operators`
* :c:data:`perturbative_triples`
* :c:data:`phases_`
* :c:data:`phi_angular_integration_lebedev`
* :c:data:`pp_exists`
* :c:data:`potential_c_alpha_ao`
* :c:data:`potential_c_alpha_ao_lda`
* :c:data:`potential_c_alpha_ao_pbe`
* :c:data:`potential_c_alpha_mo`
* :c:data:`potential_c_beta_ao`
* :c:data:`potential_c_beta_ao_lda`
* :c:data:`potential_c_beta_ao_pbe`
* :c:data:`potential_c_beta_mo`
* :c:data:`potential_sr_c_alpha_ao_lda`
* :c:data:`potential_sr_c_alpha_ao_pbe`
* :c:data:`potential_sr_c_beta_ao_lda`
* :c:data:`potential_sr_c_beta_ao_pbe`
* :c:data:`potential_sr_x_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_sr_x_beta_ao_lda`
* :c:data:`potential_sr_x_beta_ao_pbe`
* :c:data:`potential_x_alpha_ao`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_mo`
* :c:data:`potential_x_beta_ao`
* :c:data:`potential_x_beta_ao_lda`
* :c:data:`potential_x_beta_ao_pbe`
* :c:data:`potential_x_beta_mo`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_k_transp`
* :c:data:`pseudo_dz_kl`
@ -539,11 +617,13 @@ Index of Providers
* :c:data:`psi_det_sorted_gen`
* :c:data:`psi_det_sorted_gen_order`
* :c:data:`psi_det_sorted_order`
* :c:data:`psi_dft_energy_h_core`
* :c:data:`psi_dft_energy_kinetic`
* :c:data:`psi_dft_energy_nuclear_elec`
* :c:data:`psi_energy`
* :c:data:`psi_energy_bielec`
* :c:data:`psi_energy_h_core`
* :c:data:`psi_energy_with_nucl_rep`
* :c:data:`psi_from_sorted_gen`
* :c:data:`psi_non_cas`
* :c:data:`psi_non_cas_coef`
* :c:data:`psi_non_cas_coef_sorted_bit`
@ -555,9 +635,7 @@ Index of Providers
* :c:data:`psi_non_ref_coef_sorted_bit`
* :c:data:`psi_non_ref_coef_transp`
* :c:data:`psi_non_ref_restart`
* :c:data:`psi_non_ref_sorted`
* :c:data:`psi_non_ref_sorted_bit`
* :c:data:`psi_non_ref_sorted_idx`
* :c:data:`psi_occ_pattern`
* :c:data:`psi_occ_pattern_hii`
* :c:data:`psi_ref`
@ -570,11 +648,8 @@ Index of Providers
* :c:data:`psi_ref_coef_restart`
* :c:data:`psi_ref_coef_sorted_bit`
* :c:data:`psi_ref_coef_transp`
* :c:data:`psi_ref_detsorted`
* :c:data:`psi_ref_detsorted_idx`
* :c:data:`psi_ref_energy`
* :c:data:`psi_ref_energy_diagonalized`
* :c:data:`psi_ref_lock`
* :c:data:`psi_ref_restart`
* :c:data:`psi_ref_sorted_bit`
* :c:data:`psi_selectors`
@ -587,7 +662,6 @@ Index of Providers
* :c:data:`pt2_f`
* :c:data:`pt2_iterations`
* :c:data:`pt2_j`
* :c:data:`pt2_j_`
* :c:data:`pt2_max`
* :c:data:`pt2_mindetinfirstteeth`
* :c:data:`pt2_n_0`
@ -623,7 +697,7 @@ Index of Providers
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`rho_mrcc`
* :c:data:`rs_ks_energy`
* :c:data:`s2_eig`
* :c:data:`s2_values`
* :c:data:`s_half`
@ -633,6 +707,10 @@ Index of Providers
* :c:data:`s_z`
* :c:data:`s_z2_sz`
* :c:data:`scf_algorithm`
* :c:data:`scf_density_matrix_ao`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
* :c:data:`scf_energy`
* :c:data:`second_order_pt_new`
* :c:data:`second_order_pt_new_1h`
* :c:data:`second_order_pt_new_1h1p`
@ -646,7 +724,9 @@ Index of Providers
* :c:data:`selection_criterion`
* :c:data:`selection_criterion_factor`
* :c:data:`selection_criterion_min`
* :c:data:`sij_cache_`
* :c:data:`shifting_constant`
* :c:data:`short_range_hartree`
* :c:data:`short_range_hartree_operator`
* :c:data:`single_exc_bitmask`
* :c:data:`singles_alpha_csc`
* :c:data:`singles_alpha_csc_idx`
@ -659,32 +739,37 @@ Index of Providers
* :c:data:`slater_bragg_radii_ua`
* :c:data:`slater_bragg_type_inter_distance`
* :c:data:`slater_bragg_type_inter_distance_ua`
* :c:data:`sorted_mini`
* :c:data:`state_average_weight`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`theta_angular_integration_lebedev`
* :c:data:`three_anhil`
* :c:data:`three_creat`
* :c:data:`thresh_dressed_ci`
* :c:data:`thresh_scf`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_diis_nonzero`
* :c:data:`threshold_generators`
* :c:data:`threshold_selectors`
* :c:data:`trace_potential_xc`
* :c:data:`trace_v_h`
* :c:data:`trace_v_hxc`
* :c:data:`trace_v_xc`
* :c:data:`transpose`
* :c:data:`two_anhil`
* :c:data:`two_anhil_one_creat`
* :c:data:`two_creat`
* :c:data:`two_creat_one_anhil`
* :c:data:`two_electron_energy`
* :c:data:`unpaired_alpha_electrons`
* :c:data:`used_weight`
* :c:data:`var_pt2_ratio`
* :c:data:`virt_bitmask`
* :c:data:`virt_bitmask_4`
* :c:data:`weight_functions_at_grid_points`
* :c:data:`weight_occ_pattern`
* :c:data:`weights_angular_integration_lebedev`
* :c:data:`weights_angular_points`
* :c:data:`write_ao_integrals`
* :c:data:`write_ao_integrals_erf`
* :c:data:`write_ao_one_integrals`
@ -707,7 +792,9 @@ Index of Subroutines/Functions
* :c:func:`a_coef`
* :c:func:`a_operator`
* :c:func:`a_operator_bielec`
* :c:func:`ac_operator`
* :c:func:`ac_operator_bielec`
* :c:func:`add_integrals_to_map`
* :c:func:`add_integrals_to_map_erf`
* :c:func:`add_integrals_to_map_no_exit_34`
@ -716,8 +803,6 @@ Index of Subroutines/Functions
* :c:func:`add_poly_multiply`
* :c:func:`add_task_to_taskserver`
* :c:func:`add_to_selection_buffer`
* :c:func:`alpha_callback`
* :c:func:`alpha_callback_mask`
* :c:func:`ao_bielec_integral`
* :c:func:`ao_bielec_integral_erf`
* :c:func:`ao_bielec_integral_schwartz_accel`
@ -737,15 +822,14 @@ Index of Subroutines/Functions
* :c:func:`ao_value`
* :c:func:`apply_excitation`
* :c:func:`apply_hole`
* :c:func:`apply_hole_local`
* :c:func:`apply_holes`
* :c:func:`apply_particle`
* :c:func:`apply_particle_local`
* :c:func:`apply_particles`
* :c:func:`apply_rotation`
* :c:func:`approx_dble`
* :c:func:`au0_h_au0`
* :c:func:`b_coef`
* :c:func:`berf`
* :c:func:`bielec_integrals_index`
* :c:func:`bielec_integrals_index_reverse`
* :c:func:`binom_func`
@ -759,6 +843,8 @@ Index of Subroutines/Functions
* :c:func:`broadcast_chunks_integer`
* :c:func:`broadcast_chunks_integer8`
* :c:func:`build_fock_tmp`
* :c:func:`cell_function_becke`
* :c:func:`check_coherence_functional`
* :c:func:`check_mem`
* :c:func:`cis`
* :c:func:`cisd`
@ -779,16 +865,13 @@ Index of Subroutines/Functions
* :c:func:`copy_h_apply_buffer_to_wf`
* :c:func:`copy_psi_bilinear_to_psi`
* :c:func:`coulomb_value_no_check`
* :c:func:`count_d1`
* :c:func:`count_d2`
* :c:func:`count_pq`
* :c:func:`create_guess`
* :c:func:`create_indexes`
* :c:func:`create_microlist`
* :c:func:`create_minilist`
* :c:func:`create_minilist_find_previous`
* :c:func:`create_selection_buffer`
* :c:func:`create_wf_of_psi_bilinear_matrix`
* :c:func:`damping_scf`
* :c:func:`davidson_collector`
* :c:func:`davidson_converged`
* :c:func:`davidson_diag_hjj_sjj`
@ -799,6 +882,7 @@ Index of Subroutines/Functions
* :c:func:`davidson_slave_inproc`
* :c:func:`davidson_slave_tcp`
* :c:func:`davidson_slave_work`
* :c:func:`dberfda`
* :c:func:`dble_fact`
* :c:func:`dble_fact_even`
* :c:func:`dble_fact_odd`
@ -806,10 +890,11 @@ Index of Subroutines/Functions
* :c:func:`ddfact2`
* :c:func:`debug_det`
* :c:func:`debug_spindet`
* :c:func:`dec_exc`
* :c:func:`decode_exc`
* :c:func:`decode_exc_spin`
* :c:func:`delete_selection_buffer`
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
* :c:func:`derivative_knowles_function`
* :c:func:`det_inf`
* :c:func:`det_search_key`
* :c:func:`detcmp`
@ -817,28 +902,34 @@ Index of Subroutines/Functions
* :c:func:`diag_h_mat_elem`
* :c:func:`diag_h_mat_elem_au0_h_au0`
* :c:func:`diag_h_mat_elem_fock`
* :c:func:`diag_h_mat_elem_monoelec`
* :c:func:`diag_h_mat_elem_no_elec_check`
* :c:func:`diag_h_mat_elem_no_elec_check_no_exchange`
* :c:func:`diag_s_mat_elem`
* :c:func:`diag_wee_mat_elem`
* :c:func:`diagonalize_ci`
* :c:func:`diagonalize_ci_dressed`
* :c:func:`diagonalize_h`
* :c:func:`disconnect_from_taskserver`
* :c:func:`disconnect_from_taskserver_state`
* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
* :c:func:`dm_dft_alpha_beta_at_r`
* :c:func:`do_mono_excitation`
* :c:func:`dress_collector`
* :c:func:`dress_find_sample`
* :c:func:`dress_slave`
* :c:func:`dress_slave_inproc`
* :c:func:`dress_slave_tcp`
* :c:func:`dress_with_alpha_buffer`
* :c:func:`dress_with_alpha_buffer_neu`
* :c:func:`dress_zmq`
* :c:func:`dpol`
* :c:func:`dpold`
* :c:func:`dpoldd`
* :c:func:`dset_order`
* :c:func:`dset_order_big`
* :c:func:`dsort`
* :c:func:`dump_ao_integrals`
* :c:func:`dump_ao_integrals_erf`
* :c:func:`dump_mo_integrals`
* :c:func:`ec_lda`
* :c:func:`ec_lda_sr`
* :c:func:`ec_only_lda_sr`
* :c:func:`ec_pbe_only`
* :c:func:`ec_pbe_sr`
* :c:func:`ecorrlr`
* :c:func:`ecpw`
* :c:func:`end_parallel_job`
* :c:func:`end_zmq_pair_socket`
* :c:func:`end_zmq_pull_socket`
@ -848,14 +939,17 @@ Index of Subroutines/Functions
* :c:func:`erf0`
* :c:func:`eri`
* :c:func:`eri_erf`
* :c:func:`ex_lda`
* :c:func:`ex_lda_sr`
* :c:func:`ex_pbe_sr`
* :c:func:`ex_pbe_sr_only`
* :c:func:`example_becke_numerical_grid`
* :c:func:`example_bitmask`
* :c:func:`example_determinants`
* :c:func:`example_determinants_psi_det`
* :c:func:`exc_inf`
* :c:func:`exccmp`
* :c:func:`exceq`
* :c:func:`extract_ref`
* :c:func:`extrapolate_data`
* :c:func:`f_function_becke`
* :c:func:`f_integral`
* :c:func:`fact`
* :c:func:`fci`
@ -867,9 +961,10 @@ Index of Subroutines/Functions
* :c:func:`filter_not_connected`
* :c:func:`find_connections_previous`
* :c:func:`find_rotation`
* :c:func:`find_triples_and_quadruples`
* :c:func:`find_triples_and_quadruples_micro`
* :c:func:`four_idx_transform`
* :c:func:`g0d`
* :c:func:`g0dd`
* :c:func:`g0f`
* :c:func:`gammln`
* :c:func:`gammp`
* :c:func:`gauleg`
@ -877,8 +972,6 @@ Index of Subroutines/Functions
* :c:func:`gaussian_product_x`
* :c:func:`gcf`
* :c:func:`generate_all_alpha_beta_det_products`
* :c:func:`generate_singles_and_doubles`
* :c:func:`generator_start`
* :c:func:`get_all_spin_doubles`
* :c:func:`get_all_spin_doubles_1`
* :c:func:`get_all_spin_doubles_2`
@ -910,8 +1003,6 @@ Index of Subroutines/Functions
* :c:func:`get_d2`
* :c:func:`get_delta_e_dyall`
* :c:func:`get_delta_e_dyall_general_mp`
* :c:func:`get_dij`
* :c:func:`get_dij_index`
* :c:func:`get_double_excitation`
* :c:func:`get_double_excitation_spin`
* :c:func:`get_excitation`
@ -942,6 +1033,7 @@ Index of Subroutines/Functions
* :c:func:`get_mo_bielec_integrals_erf_i1j1`
* :c:func:`get_mo_bielec_integrals_erf_ij`
* :c:func:`get_mo_bielec_integrals_exch_ii`
* :c:func:`get_mo_bielec_integrals_i1j1`
* :c:func:`get_mo_bielec_integrals_ij`
* :c:func:`get_mo_erf_map_size`
* :c:func:`get_mo_map_size`
@ -971,7 +1063,10 @@ Index of Subroutines/Functions
* :c:func:`give_2h2p`
* :c:func:`give_2p_new`
* :c:func:`give_active_part_determinant`
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
* :c:func:`give_all_aos_and_grad_at_r`
* :c:func:`give_all_aos_at_r`
* :c:func:`give_all_aos_at_r_old`
* :c:func:`give_all_erf_kl_ao`
* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
* :c:func:`give_all_mos_and_grad_at_r`
@ -988,6 +1083,8 @@ Index of Subroutines/Functions
* :c:func:`give_polynom_mult_center_x`
* :c:func:`give_singles_and_partial_doubles_1h1p_contrib`
* :c:func:`give_virt_part_determinant`
* :c:func:`gpw`
* :c:func:`grad_rho_ab_to_grad_rho_oc`
* :c:func:`gser`
* :c:func:`h_apply_cis`
* :c:func:`h_apply_cis_diexc`
@ -999,21 +1096,6 @@ Index of Subroutines/Functions
* :c:func:`h_apply_cisd_diexcorg`
* :c:func:`h_apply_cisd_diexcp`
* :c:func:`h_apply_cisd_monoexc`
* :c:func:`h_apply_mrcc`
* :c:func:`h_apply_mrcc_diexc`
* :c:func:`h_apply_mrcc_diexcorg`
* :c:func:`h_apply_mrcc_diexcp`
* :c:func:`h_apply_mrcc_monoexc`
* :c:func:`h_apply_mrcc_pt2`
* :c:func:`h_apply_mrcc_pt2_diexc`
* :c:func:`h_apply_mrcc_pt2_diexcorg`
* :c:func:`h_apply_mrcc_pt2_diexcp`
* :c:func:`h_apply_mrcc_pt2_monoexc`
* :c:func:`h_apply_mrcepa_pt2`
* :c:func:`h_apply_mrcepa_pt2_diexc`
* :c:func:`h_apply_mrcepa_pt2_diexcorg`
* :c:func:`h_apply_mrcepa_pt2_diexcp`
* :c:func:`h_apply_mrcepa_pt2_monoexc`
* :c:func:`h_apply_mrpt`
* :c:func:`h_apply_mrpt_1h`
* :c:func:`h_apply_mrpt_1h1p`
@ -1094,19 +1176,24 @@ Index of Subroutines/Functions
* :c:func:`i8set_order_big`
* :c:func:`i8sort`
* :c:func:`i_h_j`
* :c:func:`i_h_j_bielec`
* :c:func:`i_h_j_double_alpha_beta`
* :c:func:`i_h_j_double_spin`
* :c:func:`i_h_j_dyall`
* :c:func:`i_h_j_dyall_no_exchange`
* :c:func:`i_h_j_mono_spin`
* :c:func:`i_h_j_mono_spin_monoelec`
* :c:func:`i_h_j_monoelec`
* :c:func:`i_h_j_s2`
* :c:func:`i_h_j_verbose`
* :c:func:`i_h_psi`
* :c:func:`i_h_psi_minilist`
* :c:func:`i_h_psi_pert_new_minilist`
* :c:func:`i_s2_psi_minilist`
* :c:func:`i_wee_j_mono`
* :c:func:`i_x1_pol_mult`
* :c:func:`initialize_bitmask_to_restart_ones`
* :c:func:`initialize_mo_coef_begin_iteration`
* :c:func:`insert_into_ao_integrals_erf_map`
* :c:func:`insert_into_ao_integrals_map`
* :c:func:`insertion_dsort`
@ -1132,7 +1219,6 @@ Index of Subroutines/Functions
* :c:func:`is_a_two_holes_two_particles`
* :c:func:`is_connected_to`
* :c:func:`is_connected_to_by_mono`
* :c:func:`is_generable`
* :c:func:`is_generable_cassd`
* :c:func:`is_i_in_virtual`
* :c:func:`is_in_psi_ref`
@ -1143,6 +1229,7 @@ Index of Subroutines/Functions
* :c:func:`iset_order`
* :c:func:`iset_order_big`
* :c:func:`isort`
* :c:func:`knowles_function`
* :c:func:`lapack_diag`
* :c:func:`lapack_diagd`
* :c:func:`list_to_bitstring`
@ -1172,9 +1259,8 @@ Index of Subroutines/Functions
* :c:func:`modify_bitmasks_for_hole_in_out`
* :c:func:`modify_bitmasks_for_particl`
* :c:func:`molden`
* :c:func:`mono_excitation_wee`
* :c:func:`mpi_print`
* :c:func:`mrcc`
* :c:func:`mrcc_dress`
* :c:func:`mrpt_dress`
* :c:func:`multiply_poly`
* :c:func:`n_pt_sup`
@ -1227,6 +1313,7 @@ Index of Subroutines/Functions
* :c:func:`perturb_buffer_moller_plesset`
* :c:func:`perturb_buffer_moller_plesset_general`
* :c:func:`perturb_buffer_qdpt`
* :c:func:`primitive_value`
* :c:func:`print_det`
* :c:func:`print_extrapolated_energy`
* :c:func:`print_generators_bitmasks_holes`
@ -1236,7 +1323,7 @@ Index of Subroutines/Functions
* :c:func:`print_memory_usage`
* :c:func:`print_spindet`
* :c:func:`print_summary`
* :c:func:`provide_all`
* :c:func:`print_wf`
* :c:func:`provide_all_mo_integrals_erf`
* :c:func:`provide_everything`
* :c:func:`pt2`
@ -1253,16 +1340,17 @@ Index of Subroutines/Functions
* :c:func:`pt2_moller_plesset_general`
* :c:func:`pt2_qdpt`
* :c:func:`pt2_slave_inproc`
* :c:func:`pull_dress_results`
* :c:func:`pull_pt2`
* :c:func:`pull_pt2_results`
* :c:func:`pull_selection_results`
* :c:func:`push_dress_results`
* :c:func:`push_integrals`
* :c:func:`push_pt2`
* :c:func:`push_pt2_results`
* :c:func:`push_selection_results`
* :c:func:`qp_ao_ints`
* :c:func:`qrpa`
* :c:func:`qrpad`
* :c:func:`qrpadd`
* :c:func:`quick_dsort`
* :c:func:`quick_i2sort`
* :c:func:`quick_i8sort`
@ -1272,10 +1360,13 @@ Index of Subroutines/Functions
* :c:func:`recentered_poly2`
* :c:func:`remove_duplicates_in_psi_det`
* :c:func:`remove_small_contributions`
* :c:func:`reorder_active_orb`
* :c:func:`repeat_all_e_corr`
* :c:func:`reset_zmq_addresses`
* :c:func:`resident_memory`
* :c:func:`resize_h_apply_buffer`
* :c:func:`rho_ab_to_rho_oc`
* :c:func:`rho_oc_to_rho_ab`
* :c:func:`rint`
* :c:func:`rint1`
* :c:func:`rint_large_n`
@ -1286,12 +1377,8 @@ Index of Subroutines/Functions
* :c:func:`routine`
* :c:func:`routine_example_psi_det`
* :c:func:`run`
* :c:func:`run_dress_slave`
* :c:func:`run_dressing`
* :c:func:`run_pt2`
* :c:func:`run_pt2_slave`
* :c:func:`run_selection_slave`
* :c:func:`run_w`
* :c:func:`run_wf`
* :c:func:`s2_u_0`
* :c:func:`s2_u_0_nstates`
@ -1314,8 +1401,6 @@ Index of Subroutines/Functions
* :c:func:`save_wavefunction_truncated`
* :c:func:`save_wavefunction_unsorted`
* :c:func:`scf`
* :c:func:`searchdet`
* :c:func:`searchexc`
* :c:func:`select_connected`
* :c:func:`select_singles_and_doubles`
* :c:func:`selection_collector`
@ -1327,15 +1412,12 @@ Index of Subroutines/Functions
* :c:func:`set_natural_mos`
* :c:func:`set_order`
* :c:func:`set_order_big`
* :c:func:`shifted_bk_slave`
* :c:func:`slave`
* :c:func:`sort`
* :c:func:`sort_det`
* :c:func:`sort_dets_ab`
* :c:func:`sort_dets_ab_v`
* :c:func:`sort_dets_ba_v`
* :c:func:`sort_dets_by_det_search_key`
* :c:func:`sort_exc`
* :c:func:`sort_selection_buffer`
* :c:func:`sorted_dnumber`
* :c:func:`sorted_i2number`
@ -1345,9 +1427,10 @@ Index of Subroutines/Functions
* :c:func:`spin_det_search_key`
* :c:func:`splash_pq`
* :c:func:`spot_isinwf`
* :c:func:`srs_ks_cf`
* :c:func:`step_function_becke`
* :c:func:`svd`
* :c:func:`switch_qp_run_to_master`
* :c:func:`tamise_exc`
* :c:func:`tamiser`
* :c:func:`task_done_to_taskserver`
* :c:func:`tasks_done_to_taskserver`
@ -1360,11 +1443,14 @@ Index of Subroutines/Functions
* :c:func:`u_0_s2_u_0`
* :c:func:`u_dot_u`
* :c:func:`u_dot_v`
* :c:func:`unsortedsearchdet`
* :c:func:`v_e_n`
* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab`
* :c:func:`v_phi`
* :c:func:`v_r`
* :c:func:`v_rho_ab_to_v_rho_oc`
* :c:func:`v_rho_oc_to_v_rho_ab`
* :c:func:`v_theta`
* :c:func:`vcorrlr`
* :c:func:`wait_for_next_state`
* :c:func:`wait_for_state`
* :c:func:`wait_for_states`
@ -1387,7 +1473,6 @@ Index of Subroutines/Functions
* :c:func:`zmq_delete_tasks`
* :c:func:`zmq_delete_tasks_async_recv`
* :c:func:`zmq_delete_tasks_async_send`
* :c:func:`zmq_dress`
* :c:func:`zmq_get8_dvector`
* :c:func:`zmq_get8_ivector`
* :c:func:`zmq_get_dmatrix`

5
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@ -1,5 +1,6 @@
External plugins
----------------
=============================
Working with external plugins
=============================
.. TODO

62
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@ -0,0 +1,62 @@
.. _qp_plugins:
==========
qp_plugins
==========
This command deals with all external plugings of |qp|. Plugin repositories can
be downloaded, and the plugins in these repositories can be
installed/uninstalled of created.
Usage
-----
.. code:: bash
qp_plugins list [ -i | -u | -q ]
qp_plugins download <url>
qp_plugins install <name>...
qp_plugins uninstall <name>
qp_plugins create -n <name> [-r <repository>] [<needed_modules>...]
.. option:: list
List all the available plugins.
.. option:: list -i
List all the *installed* plugins.
.. option:: list -u
List all the *uninstalled* plugins.
.. option:: list -q
List all the downloaded repositories.
.. option:: download <url>
Download an external repository. The URL points to a tar.gz file or a
git repository, for example:
* http://example.com/site/example.tar.gz
* git@gitlab.com:user/example_repository
.. option:: install <plugin_name>
Install the plugin ``plugin_name``.
.. option:: uninstall <plugin_name>
Uninstall the plugin ``plugin_name``.
.. option:: create -n <plugin_name>
Create a new plugin named ``plugin_name`` in local repository.
.. option:: create -n <plugin_name> -r <repository>
Create a new plugin named ``plugin_name`` in the specified repository.

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@ -0,0 +1,30 @@
.. _qp_test:
=======
qp_test
=======
This command runs the consistency test of |qp|. The tests are run with the |bats| shell testing environment.
Usage
-----
.. code:: bash
qp_test [FLAGS]
Flags :
[-a] Run all the tests
[-v] Verbose mode: shows the output of the runs
.. option:: -a
Runs all the tests. By default, run only the tests of the current
directory, and the directories below.
.. option:: -v
Verbose mode. Print the output of the running executions of |qp|.