Merge branch 'LCPQ-master'

Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f

plugins/All_singles/README.rst

@@ -6,7 +6,77 @@ Needed Modules
 ==============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart>`_
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
+* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+h_apply_just_1h_1p
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_just_1h_1p_diexc
+  Undocumented
+
+
+h_apply_just_1h_1p_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_1h_1p_diexcp
+  Undocumented
+
+
+h_apply_just_1h_1p_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_mono
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_just_mono_diexc
+  Undocumented
+
+
+h_apply_just_mono_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_mono_diexcp
+  Undocumented
+
+
+h_apply_just_mono_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`restart_more_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L1>`_
+  Generates and select single excitations
+  on the top of a given restart wave function
+
+
+`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L11>`_
+  Undocumented
+

plugins/CAS_SD/.gitignore

@@ -22,6 +22,9 @@ Properties
 Pseudo
 Selectors_full
 Utils
+ZMQ
+cas_s
+cas_s_selected
 cas_sd
 cas_sd_selected
 ezfio_interface.irp.f

plugins/CAS_SD/README.rst

@@ -118,6 +118,106 @@ Documentation
   Undocumented
 
 
+h_apply_cas_s
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_diexc
+  Undocumented
+
+
+h_apply_cas_s_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_diexcp
+  Undocumented
+
+
+h_apply_cas_s_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_pt2
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_pt2_diexc
+  Undocumented
+
+
+h_apply_cas_s_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_pt2_diexcp
+  Undocumented
+
+
+h_apply_cas_s_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_selected_diexc
+  Undocumented
+
+
+h_apply_cas_s_selected_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected_diexcp
+  Undocumented
+
+
+h_apply_cas_s_selected_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected_no_skip
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_selected_no_skip_diexc
+  Undocumented
+
+
+h_apply_cas_s_selected_no_skip_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected_no_skip_diexcp
+  Undocumented
+
+
+h_apply_cas_s_selected_no_skip_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
 h_apply_cas_sd
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.

plugins/Full_CI/.gitignore

@@ -28,6 +28,7 @@ full_ci
 full_ci_no_skip
 irpf90.make
 irpf90_entities
+micro_pt2
 tags
 target_pt2
 var_pt2_ratio

plugins/Full_CI/README.rst

@@ -107,6 +107,10 @@ h_apply_fci_pt2
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
+h_apply_fci_pt2_collector
+  Collects results from the selection in an array of generators
+
+
 h_apply_fci_pt2_diexc
   Undocumented
 
@@ -127,6 +131,19 @@ h_apply_fci_pt2_monoexc
   Assume N_int is already provided.
 
 
+h_apply_fci_pt2_slave
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_pt2_slave_inproc
+  Computes a buffer using threads
+
+
+h_apply_fci_pt2_slave_tcp
+  Computes a buffer over the network
+
+
 h_apply_pt2_mono_delta_rho
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
@@ -227,6 +244,18 @@ h_apply_select_mono_di_delta_rho_monoexc
   Assume N_int is already provided.
 
 
+`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
+  Helper program to compute the PT2 in distributed mode.
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
+  Undocumented
+
+
+`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
+  Undocumented
+
+
 `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
   Undocumented
 

plugins/Generators_restart/README.rst

@@ -2,3 +2,40 @@
 Generators_restart Module
 =========================
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L3>`_
+  Read the wave function
+
+
+`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L22>`_
+  read wf
+  .br
+
+
+`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L21>`_
+  read wf
+  .br
+
+
+`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L56>`_
+  Memo to skip useless selectors
+
+
+`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L48>`_
+  Size of the select_max array
+

plugins/Hartree_Fock/.gitignore

@@ -5,6 +5,7 @@ AO_Basis
 Bitmask
 Electrons
 Ezfio_files
+Huckel_guess
 IRPF90_man
 IRPF90_temp
 Integrals_Bielec
@@ -15,6 +16,7 @@ Makefile
 Makefile.depend
 Nuclei
 Pseudo
+SCF
 Utils
 ZMQ
 ezfio_interface.irp.f

plugins/Hartree_Fock/README.rst

@@ -25,6 +25,7 @@ Needed Modules
 
 * `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
 * `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
+* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
 
 Documentation
 =============
@@ -32,11 +33,11 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L107>`_
+`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
   Alpha Fock matrix in AO basis set
 
 
-`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L108>`_
+`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L104>`_
   Alpha Fock matrix in AO basis set
 
 
@@ -52,7 +53,7 @@ Documentation
   Diagonal Fock matrix in the MO basis
 
 
-`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L112>`_
+`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L95>`_
   diagonal element of the fock matrix calculated as the sum over all the interactions
   with all the electrons in the RHF determinant
   diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
@@ -62,23 +63,23 @@ Documentation
   Diagonal Fock matrix in the MO basis
 
 
-`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L88>`_
+`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L272>`_
+`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
   Fock matrix on the MO basis
 
 
-`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L330>`_
+`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
   Fock matrix in AO basis set
 
 
-`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L89>`_
+`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L85>`_
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L292>`_
+`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
   Fock matrix on the MO basis
 
 
@@ -114,7 +115,7 @@ Documentation
   .br
 
 
-`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L392>`_
+`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
   Undocumented
 
 
@@ -134,7 +135,7 @@ Documentation
   S^-1 Beta density matrix in the AO basis x S^-1
 
 
-`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L311>`_
+`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
   Hartree-Fock energy
 
 
@@ -142,18 +143,22 @@ Documentation
   Build the MOs using the extended Huckel model
 
 
-`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L28>`_
+`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
   Energy shift on the virtual MOs to improve SCF convergence
 
 
-`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L50>`_
+`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
   Initial MO guess. Can be [ Huckel | HCore ]
 
 
-`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
+`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
   Maximum number of SCF iterations
 
 
+`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
+  If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
+
+
 `run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L38>`_
   Run SCF calculation
 
@@ -165,6 +170,6 @@ Documentation
   optional: mo_basis.mo_coef
 
 
-`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L68>`_
+`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_
   Threshold on the convergence of the Hartree Fock energy
 

plugins/MRCC_CASSD/.gitignore

@@ -25,8 +25,10 @@ Psiref_CAS
 Psiref_Utils
 Selectors_full
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
 mrcc_cassd
+mrcc_noiter
 tags

plugins/MRCC_CASSD/README.rst

@@ -55,6 +55,26 @@ Documentation
   Undocumented
 
 
-`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
+`mrcc_noiter <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L1>`_
   Undocumented
 
+
+`n_it_mrcc_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L6>`_
+  Maximum number of MRCC iterations
+
+
+`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L78>`_
+  Undocumented
+
+
+`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L17>`_
+  Undocumented
+
+
+`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L36>`_
+  Undocumented
+
+
+`thresh_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L25>`_
+  Threshold on the convergence of the MRCC energy
+

plugins/MRCC_Utils/.gitignore

@@ -24,8 +24,9 @@ Psiref_CAS
 Psiref_Utils
 Selectors_full
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
-mrcc_general
+mrcc_dummy
 tags

plugins/MRCC_Utils/README.rst

@@ -10,6 +10,7 @@ Needed Modules
 * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
 * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
 * `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
+* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
 
 Documentation
 =============
@@ -21,14 +22,6 @@ Documentation
   Undocumented
 
 
-`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L1>`_
-  If True, all the calculation is aborted
-
-
-`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L11>`_
-  If True, all the calculation is aborted
-
-
 `add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L306>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
@@ -43,11 +36,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L168>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L283>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L380>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L382>`_
   Undocumented
 
 
@@ -70,23 +63,19 @@ Documentation
   Binomial coefficients
 
 
-`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L30>`_
+`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_
-  What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
-
-
-`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L166>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L167>`_
+`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L106>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L165>`_
+`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L232>`_
+`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L171>`_
   N_states lowest eigenvalues of the dressed CI matrix
 
 
@@ -150,15 +139,15 @@ Documentation
   Undocumented
 
 
-`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_
   Dressing matrix in N_det basis
 
 
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L103>`_
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_
   Dressing matrix in N_det basis
 
 
-`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
+`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L186>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
@@ -198,11 +187,15 @@ Documentation
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L149>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L264>`_
   Find A.C = B
 
 
-`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L245>`_
+`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L315>`_
+  Undocumented
+
+
+`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L375>`_
   Undocumented
 
 
@@ -228,23 +221,7 @@ Documentation
   Undocumented
 
 
-`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L237>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L210>`_
-  Undocumented
-
-
-`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L235>`_
-  Undocumented
-
-
-`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L234>`_
-  Undocumented
-
-
-`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L236>`_
-  Undocumented
-
-
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
   Find C = A^-1
 
 
@@ -304,7 +281,32 @@ h_apply_mrcc_monoexc
   Assume N_int is already provided.
 
 
-`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L140>`_
+h_apply_mrcc_pt2
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_mrcc_pt2_diexc
+  Undocumented
+
+
+h_apply_mrcc_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_mrcc_pt2_diexcp
+  Undocumented
+
+
+h_apply_mrcc_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L79>`_
   Dressed H with Delta_ij
 
 
@@ -390,7 +392,11 @@ h_apply_mrcc_monoexc
   Hermite polynomial
 
 
-`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L323>`_
+`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L53>`_
+  < ref | H | Non-ref > matrix
+
+
+`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L327>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -415,14 +421,14 @@ h_apply_mrcc_monoexc
   contains the new order of the elements.
 
 
-`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L163>`_
+`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L165>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L643>`_
+`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L651>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -521,14 +527,14 @@ h_apply_mrcc_monoexc
   1/i
 
 
-`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L3>`_
+`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L3>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L483>`_
+`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L489>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -553,19 +559,15 @@ h_apply_mrcc_monoexc
   contains the new order of the elements.
 
 
-`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L5>`_
+`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L81>`_
+`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L2>`_
-  Undocumented
-
-
-`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L6>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L362>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -576,7 +578,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L310>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L425>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -587,7 +589,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L180>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L295>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -598,7 +600,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L376>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L491>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -613,7 +615,11 @@ h_apply_mrcc_monoexc
   n!
 
 
-`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L406>`_
+  Transform to lower case
+
+
+`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
   Undocumented
 
 
@@ -626,7 +632,7 @@ h_apply_mrcc_monoexc
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L356>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L358>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
@@ -635,8 +641,8 @@ h_apply_mrcc_monoexc
   Number of current OpenMP threads
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L1>`_
+`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L45>`_
-  Compute C_new=C_old.S^-1/2 canonical orthogonalization.
+  Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
   .br
   overlap : overlap matrix
   .br
@@ -653,8 +659,22 @@ h_apply_mrcc_monoexc
   .br
 
 
-`oscillations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L86>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
-  Undocumented
+  Compute C_new=C_old.S^-1/2 orthogonalization.
+  .br
+  overlap : overlap matrix
+  .br
+  LDA : leftmost dimension of overlap array
+  .br
+  N : Overlap matrix is NxN (array is (LDA,N) )
+  .br
+  C : Coefficients of the vectors to orthogonalize. On exit,
+  orthogonal vectors
+  .br
+  LDC : leftmost dimension of C
+  .br
+  m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  .br
 
 
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
@@ -683,7 +703,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
+`pouet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dummy.irp.f#L1>`_
   Undocumented
 
 
@@ -754,7 +774,7 @@ h_apply_mrcc_monoexc
   Undocumented
 
 
-`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L69>`_
+`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L59>`_
   Undocumented
 
 
@@ -770,7 +790,7 @@ h_apply_mrcc_monoexc
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L433>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L548>`_
   Undocumented
 
 
@@ -788,11 +808,16 @@ h_apply_mrcc_monoexc
   Stop the progress bar
 
 
-`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L19>`_
+`svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L1>`_
-  What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
+  Compute A = U.D.Vt
+  .br
+  LDx : leftmost dimension of x
+  .br
+  Dimsneion of A is m x n
+  .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L325>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L326>`_
   Compute <u|u>
 
 

plugins/Perturbation/README.rst

@@ -239,7 +239,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L3>`_
+`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L3>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states.
@@ -250,7 +250,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L59>`_
+`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L60>`_
   compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
   .br
   for the various N_st states.
@@ -261,7 +261,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L353>`_
+`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L364>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states, but with the CISD_SC2 energies and coefficients
@@ -272,7 +272,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L275>`_
+`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L285>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -283,7 +283,7 @@ perturb_buffer_moller_plesset
   .br
   that can be repeated by repeating all the double excitations
   .br
-  : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
+  : you repeat all the correlation energy already taken into account in electronic_energy(1)
   .br
   that could be repeated to this determinant.
   .br
@@ -296,7 +296,7 @@ perturb_buffer_moller_plesset
   H_pert_diag = <HF|H|det_pert> c_pert
 
 
-`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L181>`_
+`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L190>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -307,7 +307,7 @@ perturb_buffer_moller_plesset
   .br
   that can be repeated by repeating all the double excitations
   .br
-  : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
+  : you repeat all the correlation energy already taken into account in electronic_energy(1)
   .br
   that could be repeated to this determinant.
   .br
@@ -336,7 +336,7 @@ perturb_buffer_moller_plesset
   than pt2_max in absolute value
 
 
-`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L120>`_
+`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L121>`_
   compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
   .br
   for the various n_st states.
@@ -347,7 +347,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L87>`_
+`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L77>`_
   Remove determinants with small contributions. N_states is assumed to be
   provided.
 
@@ -356,15 +356,15 @@ perturb_buffer_moller_plesset
   Undocumented
 
 
-`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L74>`_
+`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L64>`_
   Threshold to select determinants. Set by selection routines.
 
 
-`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L76>`_
+`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L66>`_
   Threshold to select determinants. Set by selection routines.
 
 
-`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L75>`_
+`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L65>`_
   Threshold to select determinants. Set by selection routines.
 
 

plugins/Properties/.gitignore

@@ -1,23 +1,25 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
 .ninja_deps
-ezfio_interface.irp.f
+.ninja_log
-Ezfio_files
+AO_Basis
+Bitmask
 Determinants
+Electrons
+Ezfio_files
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
 Integrals_Monoelec
 MO_Basis
-Utils
+Makefile
-Pseudo
+Makefile.depend
-Bitmask
-AO_Basis
-Electrons
 Nuclei
-Integrals_Bielec
+Pseudo
+Utils
+ZMQ
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+print_hcc
+print_mulliken
+tags

plugins/Properties/README.rst

@@ -50,6 +50,18 @@ Documentation
   average_spread(3) = <psi_det|Z^2|psi_det>
 
 
+`conversion_factor_cm_1_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L85>`_
+  Conversion factor for the calculation of the hcc, according to the nuclear charge
+
+
+`conversion_factor_gauss_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L84>`_
+  Conversion factor for the calculation of the hcc, according to the nuclear charge
+
+
+`conversion_factor_mhz_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L83>`_
+  Conversion factor for the calculation of the hcc, according to the nuclear charge
+
+
 `delta_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L4>`_
   Undocumented
 
@@ -62,6 +74,16 @@ Documentation
   Computes <i|O1(alpha) -O1(beta)|i>
 
 
+`electronic_population_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L57>`_
+  spin population on the ao basis :
+  spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
+
+
+`electronic_population_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L58>`_
+  spin population on the ao basis :
+  spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
+
+
 `filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L240>`_
   Filters out the determinants that are not connected through PURE
   .br
@@ -82,6 +104,14 @@ Documentation
   and with the density is stored in  "density"
 
 
+`gross_orbital_product_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L76>`_
+  gross orbital product
+
+
+`gross_orbital_product_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L77>`_
+  gross orbital product
+
+
 `i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L1>`_
   Returns <i|O1|j> where i and j are determinants
   and O1 is a ONE BODY OPERATOR
@@ -128,6 +158,18 @@ Documentation
   .br
 
 
+`iso_hcc_cm_1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L124>`_
+  isotropic hyperfine coupling constants among the various atoms
+
+
+`iso_hcc_gauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L123>`_
+  isotropic hyperfine coupling constants among the various atoms
+
+
+`iso_hcc_mhz <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L122>`_
+  isotropic hyperfine coupling constants among the various atoms
+
+
 `mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L184>`_
   .br
   array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
@@ -135,10 +177,71 @@ Documentation
   .br
 
 
+`mulliken_densities_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L93>`_
+  .br
+
+
+`mulliken_densities_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L94>`_
+  .br
+
+
+`mulliken_spin_densities <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L44>`_
+  ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
+
+
 `n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L1>`_
   Undocumented
 
 
+`print_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L138>`_
+  Undocumented
+
+
+`print_hcc_main <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_hcc.irp.f#L1>`_
+  Undocumented
+
+
+`print_mulliken <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_mulliken.irp.f#L1>`_
+  Undocumented
+
+
+`print_mulliken_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L110>`_
+  Undocumented
+
+
+`spin_density_at_nucleous <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L1>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_contrib_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L53>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_contrib_mo_test <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L54>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_contrib_per_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L22>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_from_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L21>`_
+  value of the spin density at each nucleus
+
+
+`spin_gross_orbital_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L29>`_
+  gross orbital product for the spin population
+
+
+`spin_population <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L2>`_
+  spin population on the ao basis :
+  spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
+
+
+`spin_population_angular_momentum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L17>`_
+  Undocumented
+
+
 `test_average_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/routines_test.irp.f#L3>`_
   Undocumented
 

plugins/Psiref_CAS/.gitignore

@@ -6,24 +6,20 @@ Bitmask
 Determinants
 Electrons
 Ezfio_files
-Generators_full
-Hartree_Fock
 IRPF90_man
 IRPF90_temp
 Integrals_Bielec
 Integrals_Monoelec
-MOGuess
 MO_Basis
 Makefile
 Makefile.depend
 Nuclei
-Perturbation
-Properties
 Pseudo
-Selectors_full
+Psiref_Utils
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
-mrcc_general
+overwrite_with_cas
 tags

plugins/Psiref_CAS/README.rst

@@ -75,6 +75,10 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
+`overwrite_w_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/overwrite_with_cas.irp.f#L1>`_
+  Undocumented
+
+
 `psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L3>`_
   CAS wave function, defined from the application of the CAS bitmask on the
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
@@ -85,10 +89,14 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
-`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L30>`_
+`psi_ref_coef_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
+  1/psi_ref_coef
+
+
+`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L45>`_
   Projection of the CAS wave function on the restart wave function.
 
 
-`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
+`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L44>`_
   Projection of the CAS wave function on the restart wave function.
 

plugins/Psiref_Utils/README.rst

@@ -119,6 +119,17 @@ Documentation
   Reference determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
@@ -129,14 +140,6 @@ Documentation
   Undocumented
 
 
-`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L1>`_
-  If True, all the calculation is aborted
-
-
-`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L11>`_
-  If True, all the calculation is aborted
-
-
 `add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L306>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
@@ -151,11 +154,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L168>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L283>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L380>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L382>`_
   Undocumented
 
 
@@ -178,10 +181,6 @@ Documentation
   Binomial coefficients
 
 
-`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L30>`_
-  What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
-
-
 `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
   Undocumented
 
@@ -224,6 +223,10 @@ Documentation
   Undocumented
 
 
+`extract_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/extract_ref.irp.f#L1>`_
+  Replaces the total wave function by the normalized projection on the reference
+
+
 `f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L408>`_
   function that calculates the following integral
   \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
@@ -237,7 +240,7 @@ Documentation
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L149>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_
   Find A.C = B
 
 
@@ -263,11 +266,11 @@ Documentation
   Undocumented
 
 
-`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L182>`_
+`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L225>`_
   Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L95>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L210>`_
   Find C = A^-1
 
 
@@ -302,7 +305,7 @@ Documentation
   Undocumented
 
 
-`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L116>`_
+`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L157>`_
   Undocumented
 
 
@@ -387,7 +390,7 @@ Documentation
   been done going from psi_ref to psi_non_ref
 
 
-`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L323>`_
+`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L327>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -412,14 +415,14 @@ Documentation
   contains the new order of the elements.
 
 
-`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L163>`_
+`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L165>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L643>`_
+`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L651>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -444,14 +447,14 @@ Documentation
   contains the new order of the elements.
 
 
-`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
+`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
   idx_non_ref_rev gives the reverse.
 
 
-`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
+`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
@@ -532,21 +535,21 @@ Documentation
   1/i
 
 
-`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L3>`_
+`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L3>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L483>`_
+`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L489>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L168>`_
+`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L211>`_
   True if the determinant ``det`` is in the wave function
 
 
@@ -568,7 +571,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -579,7 +582,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L310>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -590,7 +593,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L180>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -601,7 +604,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L376>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -616,19 +619,23 @@ Documentation
   n!
 
 
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_
+  Transform to lower case
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
+`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L63>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
   idx_non_ref_rev gives the reverse.
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L356>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L358>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
@@ -637,8 +644,26 @@ Documentation
   Number of current OpenMP threads
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L1>`_
+`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L45>`_
-  Compute C_new=C_old.S^-1/2 canonical orthogonalization.
+  Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
+  .br
+  overlap : overlap matrix
+  .br
+  LDA : leftmost dimension of overlap array
+  .br
+  N : Overlap matrix is NxN (array is (LDA,N) )
+  .br
+  C : Coefficients of the vectors to orthogonalize. On exit,
+  orthogonal vectors
+  .br
+  LDC : leftmost dimension of C
+  .br
+  m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  .br
+
+
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
+  Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
   .br
@@ -708,46 +733,54 @@ Documentation
   Current status for displaying progress bars. Global variable.
 
 
-`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L128>`_
+`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L59>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L60>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  But this is with respect to the restart wave function.
+
+
+`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L145>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+
+
+`psi_non_ref_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L46>`_
+  Transposed psi_non_ref_coef
+
+
+`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L102>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  But this is with respect to the restart wave function.
+
+
+`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L144>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+
+
+`psi_ref_coef_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L169>`_
   Undocumented
 
 
-`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
+`psi_ref_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L30>`_
-  Set of determinants which are not part of the reference, defined from the application
+  Normalized coefficients of the reference
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  idx_non_ref_rev gives the reverse.
-
-
-`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
-  Set of determinants which are not part of the reference, defined from the application
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  idx_non_ref_rev gives the reverse.
-
-
-`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
-  Set of determinants which are not part of the reference, defined from the application
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  But this is with respect to the restart wave function.
-
-
-`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L104>`_
-  Reference determinants sorted to accelerate the search of a random determinant in the wave
-  function.
-
-
-`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
-  Set of determinants which are not part of the reference, defined from the application
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  But this is with respect to the restart wave function.
-
-
-`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
-  Reference determinants sorted to accelerate the search of a random determinant in the wave
-  function.
 
 
 `psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
@@ -755,11 +788,15 @@ Documentation
   function.
 
 
-`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L147>`_
+`psi_ref_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L17>`_
+  Transposed psi_ref_coef
+
+
+`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L190>`_
   Undocumented
 
 
-`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L129>`_
+`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L170>`_
   Undocumented
 
 
@@ -772,6 +809,10 @@ Documentation
   Recenter two polynomials
 
 
+`ref_hamiltonian_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L310>`_
+  H matrix in the Reference space
+
+
 `rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L436>`_
   .. math::
   .br
@@ -819,7 +860,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L433>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_
   Undocumented
 
 
@@ -837,11 +878,16 @@ Documentation
   Stop the progress bar
 
 
-`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L19>`_
+`svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L1>`_
-  What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
+  Compute A = U.D.Vt
+  .br
+  LDx : leftmost dimension of x
+  .br
+  Dimsneion of A is m x n
+  .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L325>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_
   Compute <u|u>
 
 

plugins/Selectors_full/README.rst

@@ -165,35 +165,22 @@ Documentation
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L64>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L65>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
   Diagonal elements of the H matrix for each selectors
 
 
-`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L66>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
   Undocumented
 
+
+`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L43>`_
+  Get the wave function from the qp_run scheduler
+
+
+`zmq_put_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L1>`_
+  Put the wave function on the qp_run scheduler
+

plugins/Selectors_no_sorted/README.rst

@@ -185,3 +185,165 @@ Needed Modules
 
 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L28>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L33>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L4>`_
+  degree of excitation respect to Hartree Fock for the wave function
+  .br
+  for the all the selectors determinants
+  .br
+  double_index_selectors = list of the index of the double excitations
+  .br
+  n_double_selectors = number of double excitations in the selectors determinants
+
+
+`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L34>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L31>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L35>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L3>`_
+  degree of excitation respect to Hartree Fock for the wave function
+  .br
+  for the all the selectors determinants
+  .br
+  double_index_selectors = list of the index of the double excitations
+  .br
+  n_double_selectors = number of double excitations in the selectors determinants
+
+
+`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L32>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L29>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L30>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L10>`_
+  For Single reference wave functions, the number of selectors is 1 : the
+  Hartree-Fock determinant
+
+
+`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L5>`_
+  degree of excitation respect to Hartree Fock for the wave function
+  .br
+  for the all the selectors determinants
+  .br
+  double_index_selectors = list of the index of the double excitations
+  .br
+  n_double_selectors = number of double excitations in the selectors determinants
+
+
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L26>`_
+  Determinants on which we apply <i|H|psi> for perturbation.
+
+
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L27>`_
+  Determinants on which we apply <i|H|psi> for perturbation.
+
+
+`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L47>`_
+  Diagonal elements of the H matrix for each selectors
+
+
+`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L5>`_
+  Undocumented
+

src/AO_Basis/README.rst

@@ -56,56 +56,72 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
+`ao_cartesian <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L65>`_
-  AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
+  If true, use AOs in Cartesian coordinates (6d,10f,...)
+
+
+`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L25>`_
+  Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
+
+
+`ao_coef_normalization_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L23>`_
+  Coefficients including the AO normalization
+
+
+`ao_coef_normalization_libint_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L59>`_
+  Coefficients including the AO normalization
 
 
 `ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
   Coefficients including the AO normalization
 
 
-`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L45>`_
+`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L92>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L71>`_
+`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L118>`_
   Transposed ao_coef_normalized_ordered
 
 
-`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L134>`_
+`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L143>`_
-  expo for each primitive of each ao_basis
+  Exponents for each primitive of each AO
 
 
-`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
+`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L93>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L85>`_
+`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L132>`_
   Transposed ao_expo_ordered
 
 
-`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L99>`_
+`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L182>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
+`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L184>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L216>`_
+`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L291>`_
   Undocumented
 
 
+`ao_l_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L183>`_
+  ao_l = l value of the AO: a+b+c in x^a y^b z^c
+
+
 `ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
-  MD5 key characteristic of the AO basis
+  MD5 key, specific of the AO basis
 
 
-`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L112>`_
+`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L123>`_
-  Index of the nuclei on which the ao is centered
+  Index of the nucleus on which the AO is centered
 
 
-`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L68>`_
+`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L84>`_
-  number of ao
+  number of AOs
 
 
 `ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
@@ -137,11 +153,17 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L46>`_
+`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L45>`_
-  power for each dimension for each ao_basis
+  Powers of x, y and z for each AO
 
 
-`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L90>`_
+`ao_power_index <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L169>`_
+  Unique index given to a triplet of powers:
+  .br
+  1/2 (l-n_x)*(l-n_x+1) + n_z + 1
+
+
+`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L103>`_
   Number of primitives per atomic orbital
 
 
@@ -149,15 +171,63 @@ Documentation
   Undocumented
 
 
-`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L112>`_
+`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L159>`_
   Number of primitives per atomic orbital aligned
 
 
-`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L123>`_
+`ao_value <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L1>`_
+  return the value of the ith ao at point r
+
+
+`cart_to_sphe_0 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L7>`_
+  Spherical -> Cartesian Transformation matrix for l=0
+
+
+`cart_to_sphe_1 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L18>`_
+  Spherical -> Cartesian Transformation matrix for l=1
+
+
+`cart_to_sphe_2 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L31>`_
+  Spherical -> Cartesian Transformation matrix for l=2
+
+
+`cart_to_sphe_3 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L49>`_
+  Spherical -> Cartesian Transformation matrix for l=3
+
+
+`cart_to_sphe_4 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L75>`_
+  Spherical -> Cartesian Transformation matrix for l=4
+
+
+`cart_to_sphe_5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L113>`_
+  Spherical -> Cartesian Transformation matrix for l=5
+
+
+`cart_to_sphe_6 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L169>`_
+  Spherical -> Cartesian Transformation matrix for l=6
+
+
+`cart_to_sphe_7 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L249>`_
+  Spherical -> Cartesian Transformation matrix for l=7
+
+
+`cart_to_sphe_8 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L361>`_
+  Spherical -> Cartesian Transformation matrix for l=8
+
+
+`cart_to_sphe_9 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L512>`_
+  Spherical -> Cartesian Transformation matrix for l=9
+
+
+`give_all_aos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L34>`_
+  gives the values of aos at a given point r
+
+
+`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L197>`_
   character corresponding to the "L" value of an AO orbital
 
 
-`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L136>`_
+`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L211>`_
   Number of AOs per atom
 
 
@@ -169,21 +239,21 @@ Documentation
   Undocumented
 
 
-`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L149>`_
+`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L224>`_
   List of AOs attached on each atom
 
 
-`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L167>`_
+`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L242>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis
 
 
-`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
+`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L210>`_
   Number of AOs per atom
 
 
-`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L168>`_
+`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L243>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis

src/Bitmask/README.rst

@@ -72,16 +72,16 @@ Documentation
   Transform a bit string to a string for printing
 
 
-`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L220>`_
+`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L277>`_
   Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
 
 
-`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
+`closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L518>`_
-  Bitmask to include all possible single excitations from Hartree-Fock
+  Undocumented
 
 
-`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L344>`_
+`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L452>`_
-  Reunion of the inactive, active and virtual bitmasks
+  Core orbitals bitmask
 
 
 `debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
@@ -98,7 +98,11 @@ Documentation
   Bitmask to include all possible MOs
 
 
-`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L147>`_
+`full_ijkl_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L29>`_
+  Undocumented
+
+
+`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
   Bitmasks for generator determinants.
   (N_int, alpha/beta, hole/particle, generator).
   .br
@@ -118,7 +122,7 @@ Documentation
   .br
 
 
-`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L103>`_
+`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L131>`_
   Bitmasks for generator determinants.
   (N_int, alpha/beta, hole/particle, generator).
   .br
@@ -138,64 +142,160 @@ Documentation
   .br
 
 
-`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
+`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L41>`_
   Hartree Fock bit mask
 
 
-`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L358>`_
+`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L469>`_
   Current bitmask for the generators
 
 
-`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L254>`_
+`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L321>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 
 
-`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L332>`_
+`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L425>`_
   Reunion of the inactive and virtual bitmasks
 
 
+`index_holes_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L260>`_
+  Index of the holes in the generators_bitmasks
+
+
+`index_particl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L271>`_
+  Index of the holes in the generators_bitmasks
+
+
+`initialize_bitmask_to_restart_ones <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L3>`_
+  Initialization of the generators_bitmask to the restart bitmask
+
+
+`is_a_1h <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L476>`_
+  Undocumented
+
+
+`is_a_1h1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L454>`_
+  Undocumented
+
+
+`is_a_1h2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L465>`_
+  Undocumented
+
+
+`is_a_1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L487>`_
+  Undocumented
+
+
+`is_a_2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L498>`_
+  Undocumented
+
+
 `is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
   Undocumented
 
 
-`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L298>`_
+`is_the_hole_in_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/find_hole.irp.f#L1>`_
   Undocumented
 
 
+`is_the_particl_in_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/find_hole.irp.f#L29>`_
+  Undocumented
+
+
+`list_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L502>`_
+  list of active orbitals
+
+
+`list_core <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L437>`_
+  List of the core orbitals that are never excited in post CAS method
+
+
+`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L370>`_
+  list_inact : List of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  list_virt  : List of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+
+
 `list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
   Returns the physical string "string(N_int,2)" from the array of
   occupations "list(N_int*bit_kind_size,2)
 
 
-`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L299>`_
+`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L371>`_
-  Undocumented
+  list_inact : List of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  list_virt  : List of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
 
 
-`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
+`modify_bitmasks_for_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L25>`_
+  modify the generators_bitmask in order that one can only excite
+  the electrons occupying i_hole
+
+
+`modify_bitmasks_for_hole_in_out <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L60>`_
+  modify the generators_bitmask in order that one can only excite
+  the electrons occupying i_hole
+
+
+`modify_bitmasks_for_particl <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L83>`_
+  modify the generators_bitmask in order that one can only excite
+  the electrons to the orbital i_part
+
+
+`n_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L490>`_
+  number of active orbitals
+
+
+`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L247>`_
   Number of bitmasks for CAS
 
 
-`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
+`n_core_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L453>`_
+  Core orbitals bitmask
+
+
+`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L67>`_
   Number of bitmasks for generators
 
 
-`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L256>`_
+`n_generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L98>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+  Number of bitmasks for generators
+
+
+`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L323>`_
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 
 
 `n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
   Number of 64-bit integers needed to represent determinants as binary strings
 
 
-`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L257>`_
+`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L324>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 
 
 `number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
   Undocumented
 
 
-`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
+`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L400>`_
   Undocumented
 
 
@@ -203,7 +303,7 @@ Documentation
   Undocumented
 
 
-`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
+`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L428>`_
   Undocumented
 
 
@@ -211,22 +311,61 @@ Documentation
   Subroutine to print the content of a determinant using the '+-' notation
 
 
+`print_generators_bitmasks_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L169>`_
+  Undocumented
+
+
+`print_generators_bitmasks_holes_for_one_generator <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L213>`_
+  Undocumented
+
+
+`print_generators_bitmasks_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L191>`_
+  Undocumented
+
+
+`print_generators_bitmasks_particles_for_one_generator <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L236>`_
+  Undocumented
+
+
 `print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_
   Subroutine to print the content of a determinant using the '+-' notation
 
 
-`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
+`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L59>`_
   Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
 
 
-`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L319>`_
+`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L412>`_
   Reunion of the inactive, active and virtual bitmasks
 
 
-`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L367>`_
+`reunion_of_cas_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L528>`_
+  Reunion of the inactive, active and virtual bitmasks
+
+
+`reunion_of_core_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L397>`_
+  Reunion of the inactive, active and virtual bitmasks
+
+
+`set_bitmask_hole_as_input <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L144>`_
+  set the generators_bitmask for the holes
+  as the input_bimask
+
+
+`set_bitmask_particl_as_input <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L119>`_
+  set the generators_bitmask for the particles
+  as the input_bimask
+
+
+`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L478>`_
   Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
 
 
-`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L255>`_
+`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L322>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 

src/Determinants/README.rst

@@ -15,22 +15,26 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1398>`_
+`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1458>`_
   Needed for diag_H_mat_elem
 
 
-`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
+`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L392>`_
   Max and min values of the coefficients
 
 
-`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L453>`_
+`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L393>`_
   Max and min values of the coefficients
 
 
-`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1444>`_
+`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1504>`_
   Needed for diag_H_mat_elem
 
 
+`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1713>`_
+  Undocumented
+
+
 `apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/excitations_utils.irp.f#L1>`_
   Undocumented
 
@@ -39,12 +43,12 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
-`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L352>`_
+`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
 
-`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L390>`_
+`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L394>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
@@ -82,11 +86,11 @@ Documentation
   N_states lowest eigenvalues of the CI matrix
 
 
-`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
+`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L28>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L26>`_
+`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
   Eigenvectors/values of the CI matrix
 
 
@@ -115,11 +119,11 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
+`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L226>`_
   Undocumented
 
 
-`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L290>`_
+`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L324>`_
   Undocumented
 
 
@@ -128,11 +132,15 @@ Documentation
   After calling this subroutine, N_det, psi_det and psi_coef need to be touched
 
 
-`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L840>`_
+`create_microlist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L131>`_
   Undocumented
 
 
-`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L887>`_
+`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L844>`_
+  Undocumented
+
+
+`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L899>`_
   Undocumented
 
 
@@ -141,11 +149,11 @@ Documentation
   of alpha and beta determinants
 
 
-`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L604>`_
+`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L626>`_
   True if the Davidson algorithm is converged
 
 
-`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L596>`_
+`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L618>`_
   Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
 
 
@@ -217,7 +225,7 @@ Documentation
   ||Da||_i \sum_j C_{ij}**2
 
 
-`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
+`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L139>`_
   det_coef
 
 
@@ -225,7 +233,7 @@ Documentation
   Undocumented
 
 
-`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
+`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
   det_occ
 
 
@@ -241,16 +249,20 @@ Documentation
   Diagonalization algorithm (Davidson or Lapack)
 
 
-`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1336>`_
+`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_
+  Eigenvectors/values of the CI matrix
+
+
+`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1396>`_
   Computes <i|H|i>
 
 
-`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1267>`_
+`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1327>`_
   Computes <i|H|i> when i is at most a double excitation from
   a reference.
 
 
-`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
+`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
@@ -260,11 +272,26 @@ Documentation
   eigenstates of the CI matrix
 
 
-`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L45>`_
+`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L48>`_
   Replace the coefficients of the CI states_diag by the coefficients of the
   eigenstates of the CI matrix
 
 
+`diagonalize_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
+  Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
+
+
+`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L268>`_
+  You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
+  The subroutine diagonalize the S^2 operator in the basis of these states.
+  The vectors that you obtain in output are no more coupled by S^2,
+  which does not necessary mean that they are eigenfunction of S^2.
+  n,nmax,nstates = number of determinants, physical dimension of the arrays and number of states
+  keys_tmp = array of integer(bit_kind) that represents the determinants
+  psi_coefs(i,j) = coeff of the ith determinant in the jth state
+  VECTORS ARE SUPPOSED TO BE ORTHONORMAL IN INPUT
+
+
 `do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L1>`_
   Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
   on key_in
@@ -282,18 +309,34 @@ Documentation
   for a given couple of hole/particle excitations i.
 
 
+`doubly_occ_empty_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L41>`_
+  n_couples is the number of couples of orbitals to be checked
+  couples(i,1) = first orbital of the ith couple
+  couples(i,2) = second orbital of the ith couple
+  returns the array couples_out
+  couples_out(i) = .True. if det_in contains
+  an orbital empty in the ith couple  AND
+  an orbital doubly occupied in the ith couple
+
+
+`doubly_occ_empty_in_couple_and_no_hund_elsewhere <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L135>`_
+  n_couples is the number of couples of orbitals to be checked
+  couples(i,1) = first orbital of the ith couple
+  couples(i,2) = second orbital of the ith couple
+  returns the array couples_out
+  couples_out(i) = .True. if det_in contains
+  an orbital empty in the ith couple  AND
+  an orbital doubly occupied in the ith couple
+
+
 `expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L48>`_
   Expected value of S2 : S*(S+1)
 
 
-`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L266>`_
+`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L264>`_
   Fill the H_apply buffer with determiants for CISD
 
 
-`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L424>`_
-  Returns a determinant with only the 3 highest electrons
-
-
 `filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L2>`_
   Filters out the determinants that are not connected by H
   .br
@@ -306,7 +349,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
+`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L231>`_
   returns the array idx which contains the index of the
   .br
   determinants in the array key1 that interact
@@ -316,7 +359,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L197>`_
+`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L327>`_
   standard filter_connected_i_H_psi but returns in addition
   .br
   the array of the index of the non connected determinants to key1
@@ -348,7 +391,7 @@ Documentation
   Returns the excitation degree between two determinants
 
 
-`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1172>`_
+`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1232>`_
   Applies get_excitation_degree to an array of determinants
 
 
@@ -364,11 +407,11 @@ Documentation
   Returns the index of the determinant in the ``psi_det_sorted_bit`` array
 
 
-`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L275>`_
+`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L277>`_
   Returns the excitation operator between two singly excited determinants and the phase
 
 
-`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1490>`_
+`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1550>`_
   Returns a list of occupation numbers from a bitstring
 
 
@@ -384,6 +427,19 @@ Documentation
   Undocumented
 
 
+`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L217>`_
+  returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
+  psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
+
+
+`getmobiles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
+  Undocumented
+
+
+`give_index_of_doubly_occ_in_active_space <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L97>`_
+  Undocumented
+
+
 `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
   Buffer of determinants/coefficients/perturbative energy for H_apply.
   Uninitialized. Filled by H_apply subroutines.
@@ -402,7 +458,7 @@ Documentation
   Undocumented
 
 
-`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1506>`_
+`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_
   Computes v_0 = H|u_0>
   .br
   n : number of determinants
@@ -410,19 +466,19 @@ Documentation
   H_jj : array of <j|H|j>
 
 
-`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L430>`_
+`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L434>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L566>`_
+`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L570>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L702>`_
+`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L706>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L940>`_
+`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L971>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
@@ -431,14 +487,14 @@ Documentation
   minilists
 
 
-`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L982>`_
+`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1027>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
   is connected. The |J> are searched in short pre-computed lists.
 
 
-`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1069>`_
+`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1129>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -452,7 +508,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1116>`_
+`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1176>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -466,7 +522,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1022>`_
+`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1082>`_
   <key|H|psi> for the various Nstates
 
 
@@ -481,19 +537,11 @@ Documentation
   idx_non_cas gives the indice of the determinant in psi_det.
 
 
-`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L389>`_
+`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L159>`_
-  Returns an integer*8 as :
+  Undocumented
-  .br
-  |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
-  .br
-  |0<---   i1    ---><---   i2    ---><---   i3    --->|
-  .br
-  It encodes the value of the indices of the 3 highest MOs
-  in descending order
-  .br
 
 
-`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L158>`_
+`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
   Undocumented
 
 
@@ -517,6 +565,14 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
+`n_closed_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L13>`_
+  Undocumented
+
+
+`n_closed_shell_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L24>`_
+  Undocumented
+
+
 `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
   Number of determinants in the wave function
 
@@ -534,15 +590,15 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
-`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L50>`_
+`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L44>`_
   Max number of determinants in the wave function
 
 
-`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L94>`_
+`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L82>`_
   Maximum number of determinants diagonalized by Jacobi
 
 
-`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L314>`_
+`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L293>`_
   Max number of determinants in the wave function when you select for a given property
 
 
@@ -562,11 +618,15 @@ Documentation
   psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
 
 
+`n_open_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L2>`_
+  Undocumented
+
+
 `n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L8>`_
   Number of single excitation bitmasks
 
 
-`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L72>`_
+`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L63>`_
   Number of states to consider
 
 
@@ -574,6 +634,16 @@ Documentation
   Number of states to consider for the diagonalization
 
 
+`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
+  n_couples is the number of couples of orbitals to be checked
+  couples(i,1) = first orbital of the ith couple
+  couples(i,2) = second orbital of the ith couple
+  returns the array couples_out
+  couples_out(i) = .True. if det_in contains
+  an orbital empty in the ith couple  AND
+  an orbital doubly occupied in the ith couple
+
+
 `nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L4>`_
   Energy of the reference bitmask used in Slater rules
 
@@ -590,7 +660,15 @@ Documentation
   Number of possible determinants for a given occ_pattern
 
 
-`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L162>`_
+`one_body_dm_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L234>`_
+  one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
+
+
+`one_body_dm_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L235>`_
+  one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
+
+
+`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L161>`_
   One-body density matrix
 
 
@@ -602,19 +680,23 @@ Documentation
   Alpha and beta one-body density matrix for each state
 
 
-`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
+`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L78>`_
   Alpha and beta one-body density matrix for each state
 
 
-`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
+`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
   Alpha and beta one-body density matrix for each state
 
 
-`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L170>`_
+`one_body_spin_density_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L210>`_
+  one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
+
+
+`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L169>`_
   rho(alpha) - rho(beta)
 
 
-`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L182>`_
+`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
   If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
 
 
@@ -683,11 +765,11 @@ Documentation
   Undocumented
 
 
-`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
+`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L390>`_
   Max and min values of the coefficients
 
 
-`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
+`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
   Max and min values of the coefficients
 
 
@@ -695,13 +777,6 @@ Documentation
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
@@ -738,13 +813,6 @@ Documentation
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
@@ -752,13 +820,6 @@ Documentation
   function.
 
 
-`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L470>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
   Set of determinants which are not part of the CAS, defined from the application
   of the CAS bitmask on the determinants.
@@ -787,15 +848,23 @@ Documentation
   psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
 
 
+`pull_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L364>`_
+  Pull PT2 calculation in the collector
+
+
+`push_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L307>`_
+  Push PT2 calculation to the collector
+
+
 `put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
   Undocumented
 
 
-`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L599>`_
+`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L415>`_
   Reads the determinants from the EZFIO file
 
 
-`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
+`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L101>`_
   If true, read the wave function from the EZFIO file
 
 
@@ -816,7 +885,7 @@ Documentation
   be set before calling this function.
 
 
-`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
+`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L255>`_
   Force the wave function to be an eigenfunction of S^2
 
 
@@ -832,27 +901,35 @@ Documentation
   z component of the Spin
 
 
+`save_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_HF_determinant.irp.f#L1>`_
+  Undocumented
+
+
 `save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
   Undocumented
 
 
-`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L194>`_
+`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L190>`_
   Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 
 
-`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L646>`_
+`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L461>`_
+  Undocumented
+
+
+`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L472>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L665>`_
+`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L491>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L753>`_
+`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L579>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L656>`_
+`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L482>`_
   Save the wave function into the EZFIO file
 
 
@@ -860,7 +937,7 @@ Documentation
   Undocumented
 
 
-`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L178>`_
+`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L177>`_
   Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 
 
@@ -882,13 +959,6 @@ Documentation
   Uncodumented : TODO
 
 
-`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L490>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
   Determinants are sorted are sorted according to their det_search_key.
   Useful to accelerate the search of a random determinant in the wave
@@ -899,7 +969,7 @@ Documentation
   Return an integer*8 corresponding to a determinant index for searching
 
 
-`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L205>`_
+`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
   Weights in the state-average calculation of the density matrix
 
 
@@ -907,7 +977,7 @@ Documentation
   Uncodumented : TODO
 
 
-`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
+`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
   Energy that should be obtained when truncating the wave function (optional)
 
 
@@ -915,11 +985,11 @@ Documentation
   convergence of the correlation energy of SC2 iterations
 
 
-`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L204>`_
+`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L197>`_
   Thresholds of Davidson's algorithm
 
 
-`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
+`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L274>`_
   Thresholds on generators (fraction of the norm)
 
 
@@ -927,6 +997,13 @@ Documentation
   Thresholds on selectors (fraction of the norm)
 
 
+`u0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1566>`_
+  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
 `write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L305>`_
   Undocumented
 

src/Ezfio_files/README.rst

@@ -181,6 +181,10 @@ Documentation
   variable if it is set, or as the 1st argument of the command line.
 
 
+`ezfio_work_dir <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L34>`_
+  EZFIO/work/
+
+
 `getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
   :f:
   file name
@@ -195,6 +199,10 @@ Documentation
   .br
 
 
+output_all_singles
+  Output file for All_singles
+
+
 output_ao_basis
   Output file for AO_Basis
 
@@ -203,12 +211,8 @@ output_bitmask
   Output file for Bitmask
 
 
-output_cisd
+output_cas_sd
-  Output file for CISD
+  Output file for CAS_SD
-
-
-output_cisd_selected
-  Output file for CISD_selected
 
 
 `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
@@ -227,18 +231,22 @@ output_ezfio_files
   Output file for Ezfio_files
 
 
-output_fcidump
-  Output file for FCIdump
-
-
 output_full_ci
   Output file for Full_CI
 
 
+output_generators_cas
+  Output file for Generators_CAS
+
+
 output_generators_full
   Output file for Generators_full
 
 
+output_generators_restart
+  Output file for Generators_restart
+
+
 output_hartree_fock
   Output file for Hartree_Fock
 
@@ -259,8 +267,12 @@ output_moguess
   Output file for MOGuess
 
 
-output_mp2
+output_mrcc_cassd
-  Output file for MP2
+  Output file for MRCC_CASSD
+
+
+output_mrcc_utils
+  Output file for MRCC_Utils
 
 
 output_nuclei
@@ -279,12 +291,20 @@ output_pseudo
   Output file for Pseudo
 
 
+output_psiref_cas
+  Output file for Psiref_CAS
+
+
+output_psiref_utils
+  Output file for Psiref_Utils
+
+
 output_selectors_full
   Output file for Selectors_full
 
 
-output_singlerefmethod
+output_selectors_no_sorted
-  Output file for SingleRefMethod
+  Output file for Selectors_no_sorted
 
 
 output_utils

src/Ezfio_files/ezfio.irp.f

@@ -31,3 +31,12 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ character*(128), ezfio_work_dir ]
+ implicit none
+ BEGIN_DOC
+ ! EZFIO/work/
+ END_DOC
+ call ezfio_set_work_empty(.False.)
+ ezfio_work_dir = trim(ezfio_filename)//'/work/'
+END_PROVIDER
+

src/Integrals_Bielec/.gitignore

@@ -17,4 +17,6 @@ ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
-tags
+qp_ao_ints
+tags
+test_integrals

src/Integrals_Bielec/README.rst

@@ -9,6 +9,12 @@ Here, all bi-electronic integrals (:math:`1/r_{12}`) are computed. As they have
 MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
 ``mo_bielec_integral(i,j,k,l)``.
 
+The conventions are:
+
+* For AO integrals : (ik|jl) = (11|22)
+* For MO integrals : <ij|kl> = <12|12>
+
+
 
 Needed Modules
 ==============
@@ -48,28 +54,36 @@ Documentation
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L442>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L412>`_
   Needed to compute Schwartz inequalities
 
 
-`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L107>`_
+`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L106>`_
   integral of the AO basis <ik|jl> or (ij|kl)
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L330>`_
+`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L328>`_
   Map of Atomic integrals
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
 
-`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L57>`_
+`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L181>`_
   Collects results from the AO integral calculation
 
 
-`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
+`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L72>`_
   Computes a buffer of integrals
 
 
+`ao_bielec_integrals_in_map_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L11>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
+`ao_bielec_integrals_in_map_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
 `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
   AO integrals
 
@@ -78,7 +92,7 @@ Documentation
   If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
 
 
-`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L279>`_
+`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L278>`_
   Computes the product of l values of i,j,k,and l
 
 
@@ -98,15 +112,15 @@ Documentation
   Frees the memory of the AO map
 
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L508>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L490>`_
   Frees the memory of the MO map
 
 
-`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L290>`_
+`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L289>`_
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
 
-`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1202>`_
+`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1172>`_
   Parallel client for AO integrals
 
 
@@ -122,15 +136,15 @@ Documentation
   Compute integrals on the fly
 
 
-`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L3>`_
+`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L3>`_
   Save to disk the $ao integrals
 
 
-`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L137>`_
+`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L137>`_
   Save to disk the $ao integrals
 
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L605>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L575>`_
   ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
   primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
   primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@@ -152,7 +166,7 @@ Documentation
   t_w(i,2,k) = t(i)
 
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L467>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L437>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
 
@@ -174,126 +188,126 @@ Documentation
   Returns the number of elements in the AO map
 
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L280>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L279>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
+`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L333>`_
+`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i for j,k,l fixed.
 
 
-`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
+`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_
   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.
 
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L418>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L417>`_
   Return the number of elements in the MO map
 
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L819>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L789>`_
   subroutine that returns the explicit polynom in term of the "t"
   variable of the following polynomw :
   I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
 
 
-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L738>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L708>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L882>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L852>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1002>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L972>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1056>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1026>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L916>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L886>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L744>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1118>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1088>`_
   recursive function involved in the bielectronic integral
 
 
-`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L250>`_
+`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L249>`_
   Create new entry into AO map
 
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L263>`_
   Create new entry into MO map, or accumulate in an existing entry
 
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L662>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L632>`_
   calculate the integral of the polynom ::
   I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
   between ( 0 ; 1)
 
 
-`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L89>`_
+`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L89>`_
   Read from disk the $ao integrals
 
 
-`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L223>`_
+`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L223>`_
   Read from disk the $ao integrals
 
 
-`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L321>`_
+`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L320>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L464>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
   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
 
 
-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L448>`_
   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
 
 
-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L314>`_
   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
 
 
-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
   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
 
 
-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
   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
 
 
-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L324>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
   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
 
 
-`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L491>`_
+`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
   Needed to compute Schwartz inequalities
 
 
@@ -305,7 +319,7 @@ Documentation
   Computes an unique index for i,j,k,l integrals
 
 
-`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L237>`_
+`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_
   MO integrals
 
 
@@ -317,12 +331,28 @@ Documentation
   Aligned n_pt_max_integrals
 
 
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L805>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_
   Returns the upper boundary of the degree of the polynomial involved in the
   bielctronic integral :
   Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
 
 
+`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
+  Undocumented
+
+
+`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
+  How the collector pulls the computed integrals
+
+
+`push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
+  Push integrals in the push socket
+
+
+`qp_ao_ints <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/qp_ao_ints.irp.f#L1>`_
+  Increments a running calculation to compute AO integrals
+
+
 `read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L1>`_
   One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
 

src/Integrals_Monoelec/.gitignore

@@ -12,7 +12,9 @@ Makefile.depend
 Nuclei
 Pseudo
 Utils
+check_orthonormality
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
+save_ortho_mos
 tags

src/Integrals_Monoelec/EZFIO.cfg

@@ -0,0 +1,12 @@
+[disk_access_mo_one_integrals]
+type: Disk_access
+doc: Read/Write MO one-electron integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None
+
+[disk_access_ao_one_integrals]
+type: Disk_access
+doc: Read/Write AO one-electron integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None
+

src/Integrals_Monoelec/README.rst

@@ -102,20 +102,20 @@ Documentation
   interaction nuclear electron
 
 
-`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L72>`_
+`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
   ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
   where Rk is the geometry of the kth atom
 
 
 `ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
-  Pseudo-potential
+  Pseudo-potential integrals
 
 
-`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L13>`_
+`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L32>`_
   Local pseudo-potential
 
 
-`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L120>`_
+`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
   Local pseudo-potential
 
 
@@ -141,44 +141,34 @@ Documentation
   Undocumented
 
 
+`disk_access_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L25>`_
+  Read/Write AO one-electron integrals from/to disk [ Write | Read | None ]
+
+
+`disk_access_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L6>`_
+  Read/Write MO one-electron integrals from/to disk [ Write | Read | None ]
+
+
 `do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
   Undocumented
 
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L218>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
   Undocumented
 
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L346>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
   Undocumented
 
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L417>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
   Undocumented
 
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L488>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
   Undocumented
 
 
-`mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L69>`_
-  array of the integrals of MO_i * d/dx  MO_j
-  array of the integrals of MO_i * d/dy  MO_j
-  array of the integrals of MO_i * d/dz  MO_j
-
-
-`mo_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L70>`_
-  array of the integrals of MO_i * d/dx  MO_j
-  array of the integrals of MO_i * d/dy  MO_j
-  array of the integrals of MO_i * d/dz  MO_j
-
-
-`mo_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L71>`_
-  array of the integrals of MO_i * d/dx  MO_j
-  array of the integrals of MO_i * d/dy  MO_j
-  array of the integrals of MO_i * d/dz  MO_j
-
-
 `mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L1>`_
   array of the integrals of MO_i * x MO_j
   array of the integrals of MO_i * y MO_j
@@ -198,12 +188,12 @@ Documentation
 
 
 `mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_
-  Undocumented
+  Kinetic energy integrals in the MO basis
 
 
 `mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_
-  array of the mono electronic hamiltonian on the MOs basis
+  array of the mono electronic hamiltonian on the MOs basis :
-  : sum of the kinetic and nuclear electronic potential
+  sum of the kinetic and nuclear electronic potential
 
 
 `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
@@ -219,25 +209,25 @@ Documentation
   interaction nuclear electron on the MO basis
 
 
-`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L36>`_
+`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L32>`_
   array of the integrals of MO_i * x^2 MO_j
   array of the integrals of MO_i * y^2 MO_j
   array of the integrals of MO_i * z^2 MO_j
 
 
-`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L37>`_
+`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L33>`_
   array of the integrals of MO_i * x^2 MO_j
   array of the integrals of MO_i * y^2 MO_j
   array of the integrals of MO_i * z^2 MO_j
 
 
-`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L38>`_
+`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L34>`_
   array of the integrals of MO_i * x^2 MO_j
   array of the integrals of MO_i * y^2 MO_j
   array of the integrals of MO_i * z^2 MO_j
 
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
   Undocumented
 
 
@@ -269,26 +259,74 @@ Documentation
   Undocumented
 
 
+`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
+  Transposed arrays for pseudopotentials
+
+
+`read_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L1>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`read_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L2>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`read_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L67>`_
+  Read the 1-electron integrals into in A(m,n) from file 'filename'
+
+
 `save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
   Undocumented
 
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L469>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
   Undocumented
 
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L533>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
   Undocumented
 
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L517>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
   Undocumented
 
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L546>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
   Undocumented
 
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L562>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
   Undocumented
 
+
+`write_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L3>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`write_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L4>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`write_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L49>`_
+  Write the 1-electron integrals stored in A(m,n) into file 'filename'
+

src/Integrals_Monoelec/kin_ao_ints.irp.f

@@ -123,26 +123,37 @@
 END_PROVIDER
 
 BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
- implicit none
+  implicit none
- BEGIN_DOC
+  BEGIN_DOC
- ! array of the priminitve basis kinetic integrals
+  ! array of the priminitve basis kinetic integrals
- !  \langle \chi_i |\hat{T}| \chi_j \rangle
+  !  \langle \chi_i |\hat{T}| \chi_j \rangle
- END_DOC
+  END_DOC
- integer :: i,j,k,l
+  integer                        :: i,j,k,l
-
+  
- !$OMP PARALLEL DO DEFAULT(NONE) &
+  if (read_ao_one_integrals) then
- !$OMP  PRIVATE(i,j) &
+    call read_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
- !$OMP  SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
+       size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
- do j = 1, ao_num
+    print *,  'AO kinetic integrals read from disk'
-  !DEC$ VECTOR ALWAYS
+  else
-  !DEC$ VECTOR ALIGNED
+    !$OMP PARALLEL DO DEFAULT(NONE) &
-  do i = 1, ao_num
+    !$OMP  PRIVATE(i,j) &
-   ao_kinetic_integral(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) )
+    !$OMP  SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
-  enddo
+    do j = 1, ao_num
-  do i = ao_num +1,ao_num_align
+      !DEC$ VECTOR ALWAYS
-    ao_kinetic_integral(i,j) = 0.d0
+      !DEC$ VECTOR ALIGNED
-  enddo
+      do i = 1, ao_num
- enddo
+      ao_kinetic_integral(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) )
- !$OMP END PARALLEL DO
+      enddo
+      do i = ao_num +1,ao_num_align
+        ao_kinetic_integral(i,j) = 0.d0
+      enddo
+    enddo
+    !$OMP END PARALLEL DO
+  endif
+  if (write_ao_one_integrals) then
+    call write_one_e_integrals('ao_kinetic_integral', ao_kinetic_integral,&
+       size(ao_kinetic_integral,1), size(ao_kinetic_integral,2))
+    print *,  'AO kinetic integrals written to disk'
+  endif
 END_PROVIDER
 

src/Integrals_Monoelec/kin_mo_ints.irp.f

@@ -1,25 +1,26 @@
- BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
+BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
- implicit none
+  implicit none
- integer :: i1,j1,i,j
+  BEGIN_DOC
- double precision :: c_i1
+  !  Kinetic energy integrals in the MO basis
+  END_DOC
+
+  if (read_mo_one_integrals) then
+    call read_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
+    print *,  'MO kinetic integrals read from disk'
+  else
+    call ao_to_mo(                                                   &
+        ao_kinetic_integral,                                         &
+        size(ao_kinetic_integral,1),                                 &
+        mo_kinetic_integral,                                         &
+        size(mo_kinetic_integral,1),                                 &
+        )
+  endif
+  if (write_mo_one_integrals) then
+    call write_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
+    print *,  'MO kinetic integrals written to disk'
+  endif
 
- mo_kinetic_integral = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef,ao_Kinetic_integral, &
- !$OMP   mo_kinetic_integral)
- do i = 1,mo_tot_num
-   do j = 1,mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     !DIR$ VECTOR ALIGNED
-     do j1 = 1,ao_num
-       mo_kinetic_integral(j,i) = mo_kinetic_integral(j,i) + c_i1*mo_coef(j1,j) *&
-                                  ao_Kinetic_integral(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
 END_PROVIDER
 

src/Integrals_Monoelec/mo_mono_ints.irp.f

@@ -1,14 +1,15 @@
 BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
   implicit none
-  integer :: i,j,n,l
+  integer                        :: i,j,n,l
   BEGIN_DOC
- ! array of the mono electronic hamiltonian on the MOs basis
+  ! array of the mono electronic hamiltonian on the MOs basis :
- ! : sum of the kinetic and nuclear electronic potential 
+  ! sum of the kinetic and nuclear electronic potential
   END_DOC
   print*,'Providing the mono electronic integrals'
   do j = 1, mo_tot_num
-   do i = 1, mo_tot_num
+    do i = 1, mo_tot_num
-    mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
+      mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + &
-   enddo
+         mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
+    enddo
   enddo
 END_PROVIDER

src/Integrals_Monoelec/pot_ao_ints.irp.f

@@ -1,73 +1,86 @@
- BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
+BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
- BEGIN_DOC
+   BEGIN_DOC
-! interaction nuclear electron
+   ! interaction nuclear electron
- END_DOC
+   END_DOC
- implicit none
+   implicit none
- double precision  :: alpha, beta, gama, delta
+   double precision               :: alpha, beta, gama, delta
- integer           :: num_A,num_B
+   integer                        :: num_A,num_B
- double precision  :: A_center(3),B_center(3),C_center(3)
+   double precision               :: A_center(3),B_center(3),C_center(3)
- integer           :: power_A(3),power_B(3)
+   integer                        :: power_A(3),power_B(3)
- integer           :: i,j,k,l,n_pt_in,m
+   integer                        :: i,j,k,l,n_pt_in,m
- double precision  ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
+   double precision               :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
-
+   
-  ao_nucl_elec_integral = 0.d0
+   if (read_ao_one_integrals) then
-
+     call read_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
-  !        _  
+         size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
-  ! /|  / |_) 
+     print *,  'AO N-e integrals read from disk'
-  !  | /  | \ 
+   else
-  !          
+     
-
+     ao_nucl_elec_integral = 0.d0
-  !$OMP PARALLEL &
+     
-  !$OMP DEFAULT (NONE) &
+     !        _
-  !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
+     ! /|  / |_)
-  !$OMP          num_A,num_B,Z,c,n_pt_in) &
+     !  | /  | \
-  !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
+     !
-  !$OMP         n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge) 
+     
-
+     !$OMP PARALLEL                                                  &
-  n_pt_in = n_pt_max_integrals
+         !$OMP DEFAULT (NONE)                                        &
-  
+         !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
-  !$OMP DO SCHEDULE (dynamic)
+         !$OMP          num_A,num_B,Z,c,n_pt_in)                     &
-
+         !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
-  do j = 1, ao_num
+         !$OMP         n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge)
-    num_A = ao_nucl(j)
+     
-    power_A(1:3)= ao_power(j,1:3)
+     n_pt_in = n_pt_max_integrals
-    A_center(1:3) = nucl_coord(num_A,1:3)
+     
-    
+     !$OMP DO SCHEDULE (dynamic)
-    do i = 1, ao_num
+     
-      
+     do j = 1, ao_num
-      num_B = ao_nucl(i)
+       num_A = ao_nucl(j)
-      power_B(1:3)= ao_power(i,1:3)
+       power_A(1:3)= ao_power(j,1:3)
-      B_center(1:3) = nucl_coord(num_B,1:3)
+       A_center(1:3) = nucl_coord(num_A,1:3)
-      
+       
-      do l=1,ao_prim_num(j)
+       do i = 1, ao_num
-        alpha = ao_expo_ordered_transp(l,j)
+         
-        
+         num_B = ao_nucl(i)
-        do m=1,ao_prim_num(i)
+         power_B(1:3)= ao_power(i,1:3)
-          beta = ao_expo_ordered_transp(m,i)
+         B_center(1:3) = nucl_coord(num_B,1:3)
-          
+         
-          double precision               :: c
+         do l=1,ao_prim_num(j)
-          c = 0.d0
+           alpha = ao_expo_ordered_transp(l,j)
-          
+           
-          do  k = 1, nucl_num
+           do m=1,ao_prim_num(i)
-            double precision               :: Z
+             beta = ao_expo_ordered_transp(m,i)
-            Z = nucl_charge(k)
+             
-            
+             double precision               :: c
-            C_center(1:3) = nucl_coord(k,1:3)
+             c = 0.d0
-            
+             
-            c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
+             do  k = 1, nucl_num
-            
+               double precision               :: Z
-          enddo
+               Z = nucl_charge(k)
-          ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) +  &
+               
-                                       ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
+               C_center(1:3) = nucl_coord(k,1:3)
-        enddo
+               
-      enddo
+               c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
-    enddo
+               
-  enddo
+             enddo
-
+             ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) +&
- !$OMP END DO 
+                 ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
- !$OMP END PARALLEL
+           enddo
-
+         enddo
- END_PROVIDER
+       enddo
+     enddo
+     
+     !$OMP END DO
+     !$OMP END PARALLEL
+   endif
+   if (write_ao_one_integrals) then
+     call write_one_e_integrals('ao_ne_integral', ao_nucl_elec_integral, &
+         size(ao_nucl_elec_integral,1), size(ao_nucl_elec_integral,2))
+     print *,  'AO N-e integrals written to disk'
+   endif
+   
+   
+END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_per_atom, (ao_num_align,ao_num,nucl_num)]
  BEGIN_DOC

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -1,17 +1,32 @@
 BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
   implicit none
   BEGIN_DOC
-! Pseudo-potential
+  ! Pseudo-potential integrals
   END_DOC
-  ao_pseudo_integral = 0.d0
+  
-  if (do_pseudo) then
+  if (read_ao_one_integrals) then
-    if (pseudo_klocmax > 0) then
+    call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
-      ao_pseudo_integral += ao_pseudo_integral_local
+        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
-    endif
+    print *,  'AO pseudopotential integrals read from disk'
-    if (pseudo_kmax > 0) then
+  else
-      ao_pseudo_integral += ao_pseudo_integral_non_local 
+    
+    ao_pseudo_integral = 0.d0
+    if (do_pseudo) then
+      if (pseudo_klocmax > 0) then
+        ao_pseudo_integral += ao_pseudo_integral_local
+      endif
+      if (pseudo_kmax > 0) then
+        ao_pseudo_integral += ao_pseudo_integral_non_local
+      endif
     endif
   endif
+  
+  if (write_ao_one_integrals) then
+    call write_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
+        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
+    print *,  'AO pseudopotential integrals written to disk'
+  endif
+  
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]

src/Integrals_Monoelec/pot_mo_ints.irp.f

@@ -1,59 +1,46 @@
 BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
  implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
  BEGIN_DOC
 ! interaction nuclear electron on the MO basis
  END_DOC
 
- double precision, allocatable :: X(:,:)
+  if (read_mo_one_integrals) then
- allocate(X(ao_num_align,mo_tot_num))
+    call read_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral,      &
-
+        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
- call dgemm('N','N',ao_num,mo_tot_num,ao_num,                        &
+    print *,  'MO N-e integrals read from disk'
-     1.d0,                                                           &
+  else
-     ao_nucl_elec_integral, size(ao_nucl_elec_integral,1),           &
+    call ao_to_mo(                                                   &
-     mo_coef,size(mo_coef,1),                                        &
+        ao_nucl_elec_integral,                                       &
-     0.d0, X, size(X,1))
+        size(ao_nucl_elec_integral,1),                               &
-
+        mo_nucl_elec_integral,                                       &
- call dgemm('T','N',mo_tot_num,mo_tot_num,ao_num,                    &
+        size(mo_nucl_elec_integral,1),                               &
-     1.d0,                                                           &
+        )
-     mo_coef,size(mo_coef,1),                                        &
+  endif
-     X, size(X,1),                                                   &
+  if (write_mo_one_integrals) then
-     0.d0, mo_nucl_elec_integral, size(mo_nucl_elec_integral,1))
+    call write_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral, &
-
+        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
- deallocate(X)
+    print *,  'MO N-e integrals written to disk'
+  endif
 
 END_PROVIDER
 
 
 BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_align,mo_tot_num,nucl_num)]
  implicit none
- integer :: i1,j1,i,j,k
- double precision :: c_i1,c_j1
  BEGIN_DOC
 ! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> 
 ! where Rk is the geometry of the kth atom
  END_DOC
 
- allocate(X(ao_num_align,mo_tot_num))
+ mo_nucl_elec_integral_per_atom = 0.d0
- double precision, allocatable  :: X(:,:)
+ do k = 1, nucl_num 
- 
+   call ao_to_mo(                                                    &
- do k = 1, nucl_num
+       ao_nucl_elec_integral_per_atom(1,1,k),                        &
-   
+       size(ao_nucl_elec_integral_per_atom,1),                       &
-   call dgemm('N','N',ao_num,mo_tot_num,ao_num,                      &
+       mo_nucl_elec_integral_per_atom(1,1,k),                        &
-       1.d0,                                                         &
+       size(mo_nucl_elec_integral_per_atom,1),                       &
-       ao_nucl_elec_integral_per_atom, size(ao_nucl_elec_integral_per_atom,1),&
+       )
-       mo_coef,size(mo_coef,1),                                      &
-       0.d0, X, size(X,1))
-   
-   call dgemm('T','N',mo_tot_num,mo_tot_num,ao_num,                  &
-       1.d0,                                                         &
-       mo_coef,size(mo_coef,1),                                      &
-       X, size(X,1),                                                 &
-       0.d0, mo_nucl_elec_integral_per_atom(1,1,k), size(mo_nucl_elec_integral_per_atom,1))
-   
  enddo
 
- deallocate(X)
 END_PROVIDER
 

src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f

@@ -1,33 +1,27 @@
 BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
   implicit none
-  integer                        :: i1,j1,i,j
-  double precision               :: c_i1,c_j1
   BEGIN_DOC
   ! interaction nuclear electron on the MO basis
   END_DOC
   
-  mo_pseudo_integral = 0.d0
+  if (read_mo_one_integrals) then
-
+    call read_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
-  if (.not.do_pseudo) then
+        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
-    return
+    print *,  'MO pseudopotential integrals read from disk'
+  else
+    call ao_to_mo(                                                   &
+        ao_pseudo_integral,                                         &
+        size(ao_pseudo_integral,1),                                 &
+        mo_pseudo_integral,                                         &
+        size(mo_pseudo_integral,1),                                 &
+        )
   endif
-  !$OMP PARALLEL DO DEFAULT(none)                                    &
+  if (write_mo_one_integrals) then
-      !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1)                             &
+    call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
-      !$OMP SHARED(mo_tot_num,ao_num,mo_coef,                        &
+        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
-      !$OMP   mo_pseudo_integral, ao_pseudo_integral)
+    print *,  'MO pseudopotential integrals written to disk'
-  do i = 1, mo_tot_num
+  endif
-    do j = 1, mo_tot_num
+
-      do i1 = 1,ao_num
-        c_i1 = mo_coef(i1,i)
-        do j1 = 1,ao_num
-          c_j1 = c_i1*mo_coef(j1,j)
-          mo_pseudo_integral(j,i) = mo_pseudo_integral(j,i) +        &
-              c_j1 * ao_pseudo_integral(j1,i1)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$OMP END PARALLEL DO
 END_PROVIDER
 
 

src/Integrals_Monoelec/read_write.irp.f

@@ -0,0 +1,84 @@
+ BEGIN_PROVIDER [ logical, read_ao_one_integrals ]
+&BEGIN_PROVIDER [ logical, read_mo_one_integrals ]
+&BEGIN_PROVIDER [ logical, write_ao_one_integrals ]
+&BEGIN_PROVIDER [ logical, write_mo_one_integrals ]
+   
+   BEGIN_DOC
+   ! One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+   END_DOC
+   implicit none
+   
+   if (disk_access_ao_one_integrals.EQ.'Read') then
+     read_ao_one_integrals =  .True.
+     write_ao_one_integrals = .False.
+     
+   else if  (disk_access_ao_one_integrals.EQ.'Write') then
+     read_ao_one_integrals = .False.
+     write_ao_one_integrals =  .True.
+     
+   else if (disk_access_ao_one_integrals.EQ.'None') then
+     read_ao_one_integrals = .False.
+     write_ao_one_integrals = .False.
+     
+   else
+     print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type'
+     stop 1
+     
+   endif
+   
+   if (disk_access_mo_one_integrals.EQ.'Read') then
+     read_mo_one_integrals =  .True.
+     write_mo_one_integrals = .False.
+     
+   else if  (disk_access_mo_one_integrals.EQ.'Write') then
+     read_mo_one_integrals = .False.
+     write_mo_one_integrals =  .True.
+     
+   else if (disk_access_mo_one_integrals.EQ.'None') then
+     read_mo_one_integrals = .False.
+     write_mo_one_integrals = .False.
+     
+   else
+     print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type'
+     stop 1
+     
+   endif
+   
+END_PROVIDER
+
+subroutine write_one_e_integrals(filename, A, m, n)
+  implicit none
+  BEGIN_DOC
+! Write the 1-electron integrals stored in A(m,n) into file 'filename'
+  END_DOC
+  character(len=*), intent(in)   :: filename
+  integer, intent(in)            :: m,n
+  double precision, intent(in)   :: A(m,n)
+
+  integer                        :: iunit
+  integer, external              :: getUnitAndOpen
+  character*(256)                :: f
+
+  iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'W' )
+  write(iunit) A
+  close(iunit)
+end
+
+subroutine read_one_e_integrals(filename, A, m, n)
+  implicit none
+  BEGIN_DOC
+! Read the 1-electron integrals into in A(m,n) from file 'filename'
+  END_DOC
+  character(len=*), intent(in)   :: filename
+  integer, intent(in)            :: m,n
+  double precision, intent(out)  :: A(m,n)
+
+  integer                        :: iunit
+  integer, external              :: getUnitAndOpen
+  character*(256)                :: f
+
+  iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'R' )
+  read(iunit) A
+  close(iunit)
+end
+

src/Integrals_Monoelec/spread_dipole_mo.irp.f

@@ -7,30 +7,26 @@
  ! array of the integrals of MO_i * z MO_j
  END_DOC
  implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
 
- mo_dipole_x = 0.d0
+  call ao_to_mo(                                                     &
- mo_dipole_y = 0.d0
+      ao_dipole_x,                                                   &
- mo_dipole_z = 0.d0
+      size(ao_dipole_x,1),                                           &
- !$OMP PARALLEL DO DEFAULT(none) &
+      mo_dipole_x,                                                   &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
+      size(mo_dipole_x,1),                                           &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
+      )
- !$OMP   mo_dipole_x,mo_dipole_y,mo_dipole_z,ao_dipole_x,ao_dipole_y,ao_dipole_z)
+  call ao_to_mo(                                                     &
- do i = 1, mo_tot_num
+      ao_dipole_y,                                                   &
-   do j = 1, mo_tot_num
+      size(ao_dipole_y,1),                                           &
-    do i1 = 1,ao_num
+      mo_dipole_y,                                                   &
-     c_i1 = mo_coef(i1,i)
+      size(mo_dipole_y,1),                                           &
-     do j1 = 1,ao_num
+      )
-       c_j1 = c_i1*mo_coef(j1,j)
+  call ao_to_mo(                                                     &
-       mo_dipole_x(j,i) = mo_dipole_x(j,i) + c_j1 * ao_dipole_x(j1,i1)
+      ao_dipole_z,                                                   &
-       mo_dipole_y(j,i) = mo_dipole_y(j,i) + c_j1 * ao_dipole_y(j1,i1)
+      size(ao_dipole_z,1),                                           &
-       mo_dipole_z(j,i) = mo_dipole_z(j,i) + c_j1 * ao_dipole_z(j1,i1)
+      mo_dipole_z,                                                   &
-     enddo
+      size(mo_dipole_z,1),                                           &
-    enddo
+      )
-   enddo
+
- enddo
- !$OMP END PARALLEL DO
 END_PROVIDER
 
  BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num_align,mo_tot_num)]
@@ -42,60 +38,23 @@ END_PROVIDER
  ! array of the integrals of MO_i * z^2 MO_j
  END_DOC
  implicit none
- integer :: i1,j1,i,j
+  call ao_to_mo(                                                     &
- double precision :: c_i1,c_j1
+      ao_spread_x,                                                   &
-
+      size(ao_spread_x,1),                                           &
- mo_nucl_elec_integral = 0.d0
+      mo_spread_x,                                                   &
- !$OMP PARALLEL DO DEFAULT(none) &
+      size(mo_spread_x,1),                                           &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
+      )
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
+  call ao_to_mo(                                                     &
- !$OMP   mo_spread_x,mo_spread_y,mo_spread_z,ao_spread_x,ao_spread_y,ao_spread_z)
+      ao_spread_y,                                                   &
- do i = 1, mo_tot_num
+      size(ao_spread_y,1),                                           &
-   do j = 1, mo_tot_num
+      mo_spread_y,                                                   &
-    do i1 = 1,ao_num
+      size(mo_spread_y,1),                                           &
-     c_i1 = mo_coef(i1,i)
+      )
-     do j1 = 1,ao_num
+  call ao_to_mo(                                                     &
-       c_j1 = c_i1*mo_coef(j1,j)
+      ao_spread_z,                                                   &
-       mo_spread_x(j,i) = mo_spread_x(j,i) + c_j1 * ao_spread_x(j1,i1)
+      size(ao_spread_z,1),                                           &
-       mo_spread_y(j,i) = mo_spread_y(j,i) + c_j1 * ao_spread_y(j1,i1)
+      mo_spread_z,                                                   &
-       mo_spread_z(j,i) = mo_spread_z(j,i) + c_j1 * ao_spread_z(j1,i1)
+      size(mo_spread_z,1),                                           &
-     enddo
+      )
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
-END_PROVIDER
-
- BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_tot_num_align,mo_tot_num)]
-&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_tot_num_align,mo_tot_num)]
-&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_tot_num_align,mo_tot_num)]
- BEGIN_DOC
- ! array of the integrals of MO_i * d/dx  MO_j
- ! array of the integrals of MO_i * d/dy  MO_j
- ! array of the integrals of MO_i * d/dz  MO_j
- END_DOC
- implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
-
- mo_nucl_elec_integral = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
- !$OMP   mo_deriv_1_x,mo_deriv_1_y,mo_deriv_1_z,ao_spread_x,ao_spread_y,ao_spread_z)
- do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     do j1 = 1,ao_num
-       c_j1 = c_i1*mo_coef(j1,j)
-       mo_deriv_1_x(j,i) = mo_deriv_1_x(j,i) + c_j1 * ao_spread_x(j1,i1)
-       mo_deriv_1_y(j,i) = mo_deriv_1_y(j,i) + c_j1 * ao_spread_y(j1,i1)
-       mo_deriv_1_z(j,i) = mo_deriv_1_z(j,i) + c_j1 * ao_spread_z(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
 END_PROVIDER
 

src/MOGuess/.gitignore

@@ -4,6 +4,7 @@
 AO_Basis
 Electrons
 Ezfio_files
+H_CORE_guess
 IRPF90_man
 IRPF90_temp
 Integrals_Monoelec

src/MOGuess/README.rst

@@ -28,7 +28,11 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
+`ao_ortho_canonical_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_canonical_ints.irp.f#L1>`_
+  Undocumented
+
+
+`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L1>`_
   matrix of the coefficients of the mos generated by the
   orthonormalization by the S^{-1/2} canonical transformation of the aos
   ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
@@ -38,15 +42,11 @@ Documentation
   Undocumented
 
 
-`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
+`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L22>`_
   overlap matrix of the ao_ortho_lowdin
   supposed to be the Identity
 
 
-`guess_mimi <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/guess_overlap.irp.f#L1>`_
-  Produce `H_core` MO orbital
-
-
 `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
   Produce `H_core` MO orbital
   output:  mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
@@ -55,7 +55,3 @@ Documentation
 `hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
   Produce `H_core` MO orbital
 
-
-`prog_truncate_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/truncate_mos.irp.f#L1>`_
-  Truncate MO set
-

src/MO_Basis/.gitignore

@@ -1,17 +1,17 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
 .ninja_deps
-ezfio_interface.irp.f
+.ninja_log
-Utils
-Nuclei
 AO_Basis
 Electrons
-Ezfio_files
+Ezfio_files
+IRPF90_man
+IRPF90_temp
+Makefile
+Makefile.depend
+Nuclei
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+swap_mos
+tags

src/MO_Basis/README.rst

@@ -58,7 +58,44 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_
+`ao_cart_to_sphe_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L1>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_cart_to_sphe_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_cart_to_sphe_inv <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L73>`_
+  AO_cart_to_sphe_coef^(-1)
+
+
+`ao_cart_to_sphe_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L2>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_cart_to_sphe_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_cart_to_sphe_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L51>`_
+  AO overlap matrix in the spherical basis set
+
+
+`ao_ortho_canonical_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L85>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_ortho_canonical_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L86>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_ortho_canonical_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L130>`_
+  overlap matrix of the ao_ortho_canonical.
+  Expected to be the Identity
+
+
+`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L144>`_
   Transform A from the AO basis to the MO basis
 
 
@@ -67,7 +104,7 @@ Documentation
   generate MOs
 
 
-`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L220>`_
+`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L228>`_
   subroutine that rotates the jth MO with the kth MO
   to give two new MO's that are
   '+' = 1/sqrt(2) (|j> + |k>)
@@ -80,17 +117,21 @@ Documentation
   Undocumented
 
 
-`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
+`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L150>`_
   Undocumented
 
 
-`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L28>`_
+`mo_as_svd_vectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
+  Undocumented
+
+
+`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L29>`_
   Molecular orbital coefficients on AO basis set
   mo_coef(i,j) = coefficient of the ith ao on the jth mo
   mo_label : Label characterizing the MOS (local, canonical, natural, etc)
 
 
-`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L81>`_
+`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L89>`_
   Molecular orbital coefficients on AO basis set
 
 
@@ -102,13 +143,13 @@ Documentation
   Density matrix in MO basis (virtual MOs)
 
 
-`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L63>`_
+`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L71>`_
   Molecular orbital coefficients on AO basis set
   mo_coef(i,j) = coefficient of the ith ao on the jth mo
   mo_label : Label characterizing the MOS (local, canonical, natural, etc)
 
 
-`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L112>`_
+`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L120>`_
   MO occupation numbers
 
 
@@ -116,15 +157,15 @@ Documentation
   Undocumented
 
 
-`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L185>`_
+`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L232>`_
   Undocumented
 
 
-`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L162>`_
+`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L170>`_
   Transform A from the MO basis to the AO basis
 
 
-`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L194>`_
+`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L202>`_
   Transform A from the MO basis to the S^-1 AO basis
 
 
@@ -132,11 +173,11 @@ Documentation
   Total number of molecular orbitals and the size of the keys corresponding
 
 
-`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L18>`_
+`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L19>`_
   Aligned variable for dimensioning of arrays
 
 
-`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L99>`_
+`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L107>`_
   Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
 
 
@@ -147,3 +188,7 @@ Documentation
 `save_mos_truncated <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
   Undocumented
 
+
+`swap_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/swap_mos.irp.f#L1>`_
+  Undocumented
+

src/Pseudo/README.rst

@@ -28,15 +28,19 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_
+`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L241>`_
   Using pseudo potential integral or not
 
 
-`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L204>`_
+`nucl_charge_remove <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L45>`_
+  Nuclear charges removed
+
+
+`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L202>`_
   test
 
 
-`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L94>`_
+`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L105>`_
   test
 
 
@@ -44,23 +48,23 @@ Documentation
   R_maxof the QMC grid
 
 
-`pseudo_grid_size <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L160>`_
+`pseudo_grid_size <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L163>`_
   Nb of points of the QMC grid
 
 
-`pseudo_klocmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L116>`_
+`pseudo_klocmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L125>`_
   test
 
 
-`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L72>`_
+`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L222>`_
   test
 
 
-`pseudo_lmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L138>`_
+`pseudo_lmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L144>`_
   test
 
 
-`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L226>`_
+`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L85>`_
   test
 
 
@@ -68,10 +72,10 @@ Documentation
   test
 
 
-`pseudo_v_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L28>`_
+`pseudo_v_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L25>`_
   test
 
 
-`pseudo_v_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L50>`_
+`pseudo_v_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L65>`_
   test
 

src/Utils/README.rst

@@ -14,14 +14,6 @@ Documentation
   Undocumented
 
 
-`abort_all <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L1>`_
-  If True, all the calculation is aborted
-
-
-`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L11>`_
-  If True, all the calculation is aborted
-
-
 `add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L306>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
@@ -36,11 +28,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L196>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L283>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L382>`_
   Undocumented
 
 
@@ -63,10 +55,6 @@ Documentation
   Binomial coefficients
 
 
-`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L30>`_
-  What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
-
-
 `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
   Undocumented
 
@@ -122,7 +110,7 @@ Documentation
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L177>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L264>`_
   Find A.C = B
 
 
@@ -148,7 +136,7 @@ Documentation
   Undocumented
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L123>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L210>`_
   Find C = A^-1
 
 
@@ -257,7 +245,7 @@ Documentation
   Hermite polynomial
 
 
-`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L323>`_
+`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L327>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -282,14 +270,14 @@ Documentation
   contains the new order of the elements.
 
 
-`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L163>`_
+`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L165>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L643>`_
+`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L651>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -388,14 +376,14 @@ Documentation
   1/i
 
 
-`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L3>`_
+`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L3>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L483>`_
+`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L489>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -420,7 +408,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L275>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L362>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -431,7 +419,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L338>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L425>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -442,7 +430,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L208>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L295>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -453,7 +441,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L404>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L491>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -468,12 +456,16 @@ Documentation
   n!
 
 
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L406>`_
+  Transform to lower case
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L356>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L358>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
@@ -482,8 +474,26 @@ Documentation
   Number of current OpenMP threads
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L46>`_
+`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L45>`_
-  Compute C_new=C_old.S^-1/2 canonical orthogonalization.
+  Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
+  .br
+  overlap : overlap matrix
+  .br
+  LDA : leftmost dimension of overlap array
+  .br
+  N : Overlap matrix is NxN (array is (LDA,N) )
+  .br
+  C : Coefficients of the vectors to orthogonalize. On exit,
+  orthogonal vectors
+  .br
+  LDC : leftmost dimension of C
+  .br
+  m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  .br
+
+
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
+  Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
   .br
@@ -597,7 +607,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L461>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L548>`_
   Undocumented
 
 
@@ -624,11 +634,7 @@ Documentation
   .br
 
 
-`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L326>`_
-  What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
-
-
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L325>`_
   Compute <u|u>
 
 

src/ZMQ/README.rst

@@ -5,38 +5,134 @@ ZMQ
 Socket address : defined as an environment variable : QP_RUN_ADDRESS
 
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
 
 
-`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L13>`_
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L577>`_
+  Get a task from the task server
+
+
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L500>`_
+  Connect to the task server and obtain the worker ID
+
+
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L541>`_
+  Disconnect from the task server
+
+
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L465>`_
+  End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L305>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L335>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L375>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L687>`_
+  Terminate the socket from the application to qp_run
+
+
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
+  Get a task from the task server
+
+
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
+  Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L153>`_
+  Socket on which the collector and the main communicate
+
+
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L209>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L253>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_
+  Socket on which the qp_run process replies
+
+
+`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L19>`_
   Address of the qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L4>`_
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L63>`_
-  Context for the ZeroMQ library
-
-
-`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L38>`_
   Undocumented
 
 
-`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L14>`_
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L76>`_
+  Address of the master qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L608>`_
+  Get a task from the task server
+
+
+`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
+  Context for the ZeroMQ library
+
+
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L716>`_
+  When a task is done, it has to be removed from the list of tasks on the qp_run
+  queue. This guarantees that the results have been received in the pull.
+
+
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L105>`_
+  Return the value of the ZMQ port from the corresponding integer
+
+
+`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L20>`_
   Address of the qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`zmq_socket_pull <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L87>`_
+`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_push <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L70>`_
+`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L47>`_
-  Socket on which to push the results (1)
+  Socket which pulls the results (2)
 
 
-`zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L47>`_
+`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L44>`_
-  Socket on which the qp_run process replies
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L48>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L46>`_
+  Socket which pulls the results (2)
+
+
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L416>`_
+  Threads executing work through the ZeroMQ interface