improved qp_e_conv_fci

bin/qp_e_conv_fci

@@ -1,19 +1,96 @@
 #!/bin/bash
-file=$1
 
+# Check the QP_ROOT directory
 if [[ -z ${QP_ROOT} ]] ; then
   >&2 echo "please source quantum_package.rc"
   exit 1
 fi
+
 source ${QP_ROOT}/quantum_package.rc
 
-qp_run print_e_conv $1
+TEMP=$(getopt -o h -l ,help -n $0 -- "$@") || exit 1 # get the input / options 
-nstates=`cat ${1}/determinants/n_states`
+eval set -- "$TEMP"
+
+function help(){
+     cat <<EOF
+
+ Check the convergence of a CIPSI calculation
+ 
+ Usage:
+   $(basename $0)  EZFIO
+ 
+ Output: 
+ 
+      For each ELECTRONIC STATE \$i, produces plain text files 
+        *  for the convergence of the TOTAL variational and E+PT2 energies
+           files  EZFIO.\$i.conv 
+        *  gnuplot file to generate pdf image of the converge
+           files  EZFIO.\$i.conv.plt 
+        *  if gnuplot is available, creates the pdf image
+           files  EZFIO.\$i.conv.pdf 
+
+      For each EXCITED STATE \$i, produces plain text files
+        *  for the convergence of the ENERGY DIFFERENCE with the ground state
+           files  EZFIO.\$i.delta_e.conv 
+        *  gnuplot file to generate pdf image of the converge
+           files  EZFIO.\$i.delta_e.conv.plt 
+        *  if gnuplot is available, creates the pdf image
+           files  EZFIO.\$i.delta_e.conv.pdf 
+
+
+ Note: 
+    If you're in qpsh mode and that a EZFIO is set, this will be taken as the EZFIO file
+
+ Options:
+   -h, --help                            Print the HELP message
+ 
+ Example: ground state calculation on the EZFIO h2o.ezfio 
+
+          $(basename $0) h2o.ezfio 
+
+          produces h2o.ezfio.1.conv, h2o.ezfio.1.conv.plt and h2o.ezfio.1.conv.pdf if gnuplot is available 
+ 
+ 
+EOF
+     exit
+}
+
+ while true ; do
+     case "$1" in
+         -h|-help|--help)
+             help
+             exit 0;;
+         --) shift  ; break ;;
+     "") help ; break ;;
+     esac
+ done
+
+ezfio=${1%/} # take off the / at the end
+
+if [[ ! -z ${EZFIO_FILE}   ]] ; then
+ file=${EZFIO_FILE}
+else 
+ file=$ezfio
+fi
+ 
+
+if [[ -z ${file} ]] ; then
+ >&2 echo "You did not specify any EZFIO directory. "
+ exit 1
+
+fi
+
+
+gnuplot_ok=`hash gnuplot`
+
+
+qp_run print_e_conv $file 
+nstates=`cat ${file}/determinants/n_states`
 echo $nstates
 
 
 for i in $(seq 1 $nstates) ; do
-  out=${1}.${i}.conv
+  out=${file}.${i}.conv
 cat << EOF > ${out}.plt
 set term pdf
 set output "$out.pdf"
@@ -25,13 +102,14 @@ plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT
 
 EOF
 
-gnuplot ${out}.plt
+if [[  -z ${gnuplot_ok} ]] ; then
-#rm ${out}.plt
+ gnuplot ${out}.plt
+fi
 
 done
 
 for i in $(seq 2 $nstates) ; do
-  out=${1}.${i}.delta_e.conv
+  out=${file}.${i}.delta_e.conv
 cat << EOF > ${out}.plt
 set term pdf
 set output "$out.pdf"
@@ -42,6 +120,7 @@ set ylabel "Energy difference (a.u.)"
 plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"
 
 EOF
+if [[  -z ${gnuplot_ok} ]] ; then
   gnuplot ${out}.plt
-# rm ${out}.plt
+fi
 done

docs/source/_static/links.rst

@@ -38,6 +38,8 @@
 .. |OPAM|  replace:: `OPAM`_
 .. |Python|  replace:: `Python`_
 .. |qp| replace:: *Quantum Package*
+.. |qpsh| replace:: *Quantum Package Shell*
+.. |QPSH| replace:: *Quantum Package Shell*
 .. |resultsFile| replace:: `resultsFile`_
 .. |SLURM| replace:: `SLURM`_
 .. |ZeroMQ| replace:: `ZeroMQ`_

docs/source/programmers_guide/index_providers.rst

@@ -258,6 +258,8 @@ Index of Providers
 * :c:data:`gga_type_functionals` 
 * :c:data:`give_polynomial_mult_center_one_e_erf` 
 * :c:data:`give_polynomial_mult_center_one_e_erf_opt` 
+* :c:data:`global_selection_buffer` 
+* :c:data:`global_selection_buffer_lock` 
 * :c:data:`grad_aos_dsr_vc_alpha_pbe_w` 
 * :c:data:`grad_aos_dsr_vc_beta_pbe_w` 
 * :c:data:`grad_aos_dsr_vx_alpha_pbe_w` 
@@ -447,9 +449,6 @@ Index of Providers
 * :c:data:`n_states_diag` 
 * :c:data:`n_virt_orb` 
 * :c:data:`n_virt_orb_allocate` 
-* :c:data:`new_correlation_functional` 
-* :c:data:`new_exchange_functional` 
-* :c:data:`new_hf_exchange` 
 * :c:data:`no_ivvv_integrals` 
 * :c:data:`no_vvv_integrals` 
 * :c:data:`no_vvvv_integrals` 
@@ -824,7 +823,7 @@ Index of Subroutines/Functions
 * :c:func:`compute_ao_two_e_integrals_erf` 
 * :c:func:`connect_to_taskserver` 
 * :c:func:`connected_to_ref` 
-* :c:func:`connected_to_ref_by_mono` 
+* :c:func:`connected_to_ref_by_single` 
 * :c:func:`copy_h_apply_buffer_to_wf` 
 * :c:func:`copy_psi_bilinear_to_psi` 
 * :c:func:`create_guess` 
@@ -874,7 +873,7 @@ Index of Subroutines/Functions
 * :c:func:`disconnect_from_taskserver_state` 
 * :c:func:`dm_dft_alpha_beta_and_all_aos_at_r` 
 * :c:func:`dm_dft_alpha_beta_at_r` 
-* :c:func:`do_mono_excitation` 
+* :c:func:`do_single_excitation` 
 * :c:func:`dpol` 
 * :c:func:`dpold` 
 * :c:func:`dpoldd` 
@@ -968,9 +967,9 @@ Index of Subroutines/Functions
 * :c:func:`get_excitation_degree_spin` 
 * :c:func:`get_excitation_degree_vector` 
 * :c:func:`get_excitation_degree_vector_double_alpha_beta` 
-* :c:func:`get_excitation_degree_vector_mono` 
+* :c:func:`get_excitation_degree_vector_single` 
-* :c:func:`get_excitation_degree_vector_mono_or_exchange` 
+* :c:func:`get_excitation_degree_vector_single_or_exchange` 
-* :c:func:`get_excitation_degree_vector_mono_or_exchange_verbose` 
+* :c:func:`get_excitation_degree_vector_single_or_exchange_verbose` 
 * :c:func:`get_excitation_spin` 
 * :c:func:`get_index_in_psi_det_alpha_unique` 
 * :c:func:`get_index_in_psi_det_beta_unique` 
@@ -990,15 +989,15 @@ Index of Subroutines/Functions
 * :c:func:`get_mo_two_e_integrals_exch_ii` 
 * :c:func:`get_mo_two_e_integrals_i1j1` 
 * :c:func:`get_mo_two_e_integrals_ij` 
-* :c:func:`get_mono_excitation` 
-* :c:func:`get_mono_excitation_from_fock` 
-* :c:func:`get_mono_excitation_spin` 
 * :c:func:`get_occupation_from_dets` 
 * :c:func:`get_phase` 
 * :c:func:`get_phase_bi` 
 * :c:func:`get_phasemask_bit` 
 * :c:func:`get_pseudo_inverse` 
 * :c:func:`get_s2` 
+* :c:func:`get_single_excitation` 
+* :c:func:`get_single_excitation_from_fock` 
+* :c:func:`get_single_excitation_spin` 
 * :c:func:`get_task_from_taskserver` 
 * :c:func:`get_tasks_from_taskserver` 
 * :c:func:`get_two_e_integral` 
@@ -1008,7 +1007,6 @@ Index of Subroutines/Functions
 * :c:func:`give_all_aos_and_grad_and_lapl_at_r` 
 * :c:func:`give_all_aos_and_grad_at_r` 
 * :c:func:`give_all_aos_at_r` 
-* :c:func:`give_all_aos_at_r_old` 
 * :c:func:`give_all_erf_kl_ao` 
 * :c:func:`give_all_mos_and_grad_and_lapl_at_r` 
 * :c:func:`give_all_mos_and_grad_at_r` 
@@ -1068,16 +1066,16 @@ Index of Subroutines/Functions
 * :c:func:`i_h_j` 
 * :c:func:`i_h_j_double_alpha_beta` 
 * :c:func:`i_h_j_double_spin` 
-* :c:func:`i_h_j_mono_spin` 
 * :c:func:`i_h_j_mono_spin_one_e` 
 * :c:func:`i_h_j_one_e` 
 * :c:func:`i_h_j_s2` 
+* :c:func:`i_h_j_single_spin` 
 * :c:func:`i_h_j_two_e` 
 * :c:func:`i_h_j_verbose` 
 * :c:func:`i_h_psi` 
 * :c:func:`i_h_psi_minilist` 
 * :c:func:`i_s2_psi_minilist` 
-* :c:func:`i_wee_j_mono` 
+* :c:func:`i_wee_j_single` 
 * :c:func:`i_x1_pol_mult` 
 * :c:func:`initialize_bitmask_to_restart_ones` 
 * :c:func:`initialize_mo_coef_begin_iteration` 
@@ -1105,7 +1103,7 @@ Index of Subroutines/Functions
 * :c:func:`is_a_2p` 
 * :c:func:`is_a_two_holes_two_particles` 
 * :c:func:`is_connected_to` 
-* :c:func:`is_connected_to_by_mono` 
+* :c:func:`is_connected_to_by_single` 
 * :c:func:`is_i_in_virtual` 
 * :c:func:`is_in_wavefunction` 
 * :c:func:`is_spin_flip_possible` 
@@ -1146,7 +1144,6 @@ Index of Subroutines/Functions
 * :c:func:`modify_bitmasks_for_hole_in_out` 
 * :c:func:`modify_bitmasks_for_particl` 
 * :c:func:`molden` 
-* :c:func:`mono_excitation_wee` 
 * :c:func:`mpi_print` 
 * :c:func:`multiply_poly` 
 * :c:func:`n_pt_sup` 
@@ -1262,6 +1259,8 @@ Index of Subroutines/Functions
 * :c:func:`run` 
 * :c:func:`run_cipsi` 
 * :c:func:`run_pt2_slave` 
+* :c:func:`run_pt2_slave_large` 
+* :c:func:`run_pt2_slave_small` 
 * :c:func:`run_selection_slave` 
 * :c:func:`run_slave_cipsi` 
 * :c:func:`run_slave_main` 
@@ -1298,6 +1297,7 @@ Index of Subroutines/Functions
 * :c:func:`set_natural_mos` 
 * :c:func:`set_order` 
 * :c:func:`set_order_big` 
+* :c:func:`single_excitation_wee` 
 * :c:func:`sort` 
 * :c:func:`sort_dets_ab` 
 * :c:func:`sort_dets_ab_v` 

docs/source/programs/fci.rst

@@ -81,7 +81,9 @@ fci
     * :c:data:`psi_det` 
     * :c:data:`psi_det_size` 
     * :c:data:`psi_det_sorted_bit` 
+    * :c:data:`psi_energy` 
     * :c:data:`psi_occ_pattern` 
+    * :c:data:`psi_energy` 
     * :c:data:`pt2_e0_denominator` 
     * :c:data:`pt2_stoch_istate` 
     * :c:data:`read_wf` 

docs/source/users_guide/quickstart.rst

@@ -10,7 +10,10 @@ the the basics of the |qp|. As an example, we will run a frozen core
 Demo video
 ==========
 
-.. Include demo video here
+This tutorial can be directly watched at: 
+
+
+`<https://www.youtube.com/watch?v=4nmdCAPkZlc>`_
 
 
 Hands on
@@ -20,8 +23,69 @@ Hands on
 
    Before using the |qp|, it is required to load the environment variables 
    relatives to the |QP| or to be in the |qpsh| mode. 
-   Here we'll do it within the |qpsh| shell: please run ${QP_ROOT}/bin/qpsh 
+
-   in the current shell.
+
+Please execute in the current shell: 
+
+.. code:: bash 
+
+  ${QP_ROOT}/bin/qpsh 
+
+where :code:`${QP_ROOT}` is the path to the source files of the |QP| installed on your architecture.  
+
+The |QPSH| mode: a bash-like experience for quantum chemistry
+-------------------------------------------------------------
+
+The |QP| has been designed pretty much as an *interactive* environment for quantum-chemistry calculations, 
+in order to facilitate the user experience. 
+
+Just like in bash, there are many commands in the |QP| (see for instance :ref:`qp_edit` or :ref:`qp_run`) 
+which help in handling useful data or running executables (see for instance :ref:`scf` or :ref:`fci`). 
+
+All commands designed within the |qp| **start** with **qp**, and are two ways of running a **command**: 
+
+* the *executable* associated to the command: 
+
+.. code:: bash
+
+  qp_command 
+
+or the *qp* command which calls the *executable* :code:`qp_command`: 
+
+.. code:: bash
+
+  qp command 
+
+
+The advantage or using :code:`qp command` is that you can, just like in bash, have: 
+
+* the tabulation for the auto-completion for basically any command of the |QP| 
+
+* man pages with -h, --help or qp man 
+
+
+Just try, for instance: 
+
+.. code:: bash 
+
+  qp 
+
+and then use the auto-completion. You will show appear all possible commands that you can run: 
+
+
+.. code:: bash 
+
+  convert_output_to_ezfio  -h                       plugins                  unset_file               
+  create_ezfio             man                      set_file                 update            
+
+Then, try, still with the auto-completion, 
+
+.. code:: bash
+
+  qp create
+
+You will see appear all the options for the :ref:`qp_create_ezfio` commands. 
+
 
 Create the EZFIO database
 -------------------------
@@ -50,7 +114,7 @@ create an |EZFIO| database with the 6-31G basis set:
 
 .. code:: bash
 
-  qp_create_ezfio -b "6-31G" hcn.xyz -o hcn
+  qp create_ezfio -b "6-31G" hcn.xyz -o hcn
 
 The EZFIO database now contains data relative to the nuclear coordinates
 and the atomic basis set:
@@ -65,11 +129,11 @@ Run a Hartree-Fock calculation
 ------------------------------
 
 The program :ref:`qp_run` is the driver program of the |qp|. To run a
-|SCF| calculation, just run
+|scf| calculation, just run
 
 .. code:: bash
 
-    qp_run scf hcn 
+    qp run scf hcn 
 
 The expected energy is ``-92.827856698`` au.
 
@@ -85,13 +149,13 @@ the |MOs| are stored by increasing order of Fock energies.
 Choose the target |MO| space
 ----------------------------
 
-Now, modify to |EZFIO| database to make |CIPSI| calculation in the
+Now, we will modify the |EZFIO| database to make |CIPSI| calculation only in the
 full set of valence |MOs|, keeping the core |MOs| frozen. The simple
 command :ref:`qp_set_frozen_core` does this automatically:
 
 .. code:: bash
 
-    qp_set_frozen_core hcn
+    qp set_frozen_core hcn
 
 
 The general command to specify core and active orbitals is :ref:`qp_set_mo_class`. 
@@ -99,7 +163,7 @@ In the case of HCN molecule in the 631G basis, one has 20 |MOs| in total and the
 
 .. code::
 
-    qp_set_mo_class -core "[1-2]" -act "[3-20]" hcn
+    qp set_mo_class --core "[1-2]" --act "[3-20]" hcn
 
 
 
@@ -110,7 +174,7 @@ We will now use the |CIPSI| algorithm to estimate the |FCI| energy.
 
 .. code::
 
-    qp_run fci hcn | tee hcn.fci.out 
+    qp run fci hcn | tee hcn.fci.out 
 
 
 The program will start with a single determinant and will iteratively:
@@ -131,7 +195,7 @@ To have a pictural illustration of the convergence of the |CIPSI| algorithm, jus
 
 .. code::
 
-    qp_e_conv_fci hcn.fci.out
+    qp_e_conv_fci hcn.ezfio
 
 This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy that can be plotted, together with the file "hcn.fci.out.conv.1.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt". 
 
@@ -145,7 +209,6 @@ The estimated |FCI| energy of HCN is ``-93.0501`` au.
 
 ---------------------------
 
-TODO 
 
 
 .. important:: TODO

man/cis.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "CIS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "CIS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 cis \-  | Quantum Package >
 .

man/cisd.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "CISD" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "CISD" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 cisd \-  | Quantum Package >
 .

man/configure.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "CONFIGURE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "CONFIGURE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 configure \-  | Quantum Package >
 .

man/diagonalize_h.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "DIAGONALIZE_H" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "DIAGONALIZE_H" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 diagonalize_h \-  | Quantum Package >
 .

man/excited_states.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "EXCITED_STATES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "EXCITED_STATES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 excited_states \-  | Quantum Package >
 .

man/fci.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "FCI" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "FCI" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 fci \-  | Quantum Package >
 .
@@ -137,11 +137,15 @@ Touches:
 \fBpsi_det_size\fP
 .IP \(bu 2
 \fBpsi_det_sorted_bit\fP
+.IP \(bu 2
+\fBpsi_energy\fP
 .UNINDENT
 .INDENT 2.0
 .IP \(bu 2
 \fBpsi_occ_pattern\fP
 .IP \(bu 2
+\fBpsi_energy\fP
+.IP \(bu 2
 \fBpt2_e0_denominator\fP
 .IP \(bu 2
 \fBpt2_stoch_istate\fP

man/fcidump.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "FCIDUMP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "FCIDUMP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 fcidump \-  | Quantum Package >
 .

man/four_idx_transform.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "FOUR_IDX_TRANSFORM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "FOUR_IDX_TRANSFORM" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 four_idx_transform \-  | Quantum Package >
 .

man/interfaces.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "INTERFACES" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "INTERFACES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 interfaces \-  | Quantum Package >
 .

man/ks_scf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 ks_scf \-  | Quantum Package >
 .

man/molden.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "MOLDEN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "MOLDEN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 molden \-  | Quantum Package >
 .

man/natural_orbitals.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "NATURAL_ORBITALS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "NATURAL_ORBITALS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 natural_orbitals \-  | Quantum Package >
 .

man/plugins.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 plugins \-  | Quantum Package >
 .

man/print_e_conv.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PRINT_E_CONV" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "PRINT_E_CONV" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 print_e_conv \-  | Quantum Package >
 .

man/print_wf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PRINT_WF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "PRINT_WF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 print_wf \-  | Quantum Package >
 .

man/printing.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PRINTING" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "PRINTING" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 printing \-  | Quantum Package >
 .

man/pt2.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PT2" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "PT2" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 pt2 \-  | Quantum Package >
 .

man/qp_convert_output_to_ezfio.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_convert_output_to_ezfio \-  | Quantum Package >
 .

man/qp_create_ezfio_from_xyz.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_create_ezfio_from_xyz \-  | Quantum Package >
 .

man/qp_edit.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_EDIT" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_EDIT" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_edit \-  | Quantum Package >
 .

man/qp_export_as_tgz.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_EXPORT_AS_TGZ" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_EXPORT_AS_TGZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_export_as_tgz \-  | Quantum Package >
 .

man/qp_plugins.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_PLUGINS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_plugins \-  | Quantum Package >
 .

man/qp_reset.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_RESET" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_RESET" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_reset \-  | Quantum Package >
 .

man/qp_run.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_RUN" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_RUN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_run \-  | Quantum Package >
 .

man/qp_set_frozen_core.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_SET_FROZEN_CORE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_SET_FROZEN_CORE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_set_frozen_core \-  | Quantum Package >
 .

man/qp_set_mo_class.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_SET_MO_CLASS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_SET_MO_CLASS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_set_mo_class \-  | Quantum Package >
 .

man/qp_stop.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_STOP" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_STOP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_stop \-  | Quantum Package >
 .

man/qp_update.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_UPDATE" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QP_UPDATE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_update \-  | Quantum Package >
 .

man/qpsh.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QPSH" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "QPSH" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 qpsh \-  | Quantum Package >
 .

man/rs_ks_scf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "RS_KS_SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "RS_KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 rs_ks_scf \-  | Quantum Package >
 .

man/save_natorb.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SAVE_NATORB" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "SAVE_NATORB" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 save_natorb \-  | Quantum Package >
 .

man/save_one_e_dm.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SAVE_ONE_E_DM" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "SAVE_ONE_E_DM" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 save_one_e_dm \-  | Quantum Package >
 .

man/save_ortho_mos.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SAVE_ORTHO_MOS" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "SAVE_ORTHO_MOS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 save_ortho_mos \-  | Quantum Package >
 .

man/scf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SCF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 scf \-  | Quantum Package >
 .

man/write_integrals_erf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "WRITE_INTEGRALS_ERF" "1" "Feb 04, 2019" "2.0" "Quantum Package"
+.TH "WRITE_INTEGRALS_ERF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
 .SH NAME
 write_integrals_erf \-  | Quantum Package >
 .

ocaml/.gitignore

@@ -17,7 +17,6 @@ Input_dressing.ml
 Input_mo_one_e_ints.ml
 Input_mo_two_e_erf_ints.ml
 Input_mo_two_e_ints.ml
-Input_new_functionals.ml
 Input_nuclei.ml
 Input_perturbation.ml
 Input_pseudo.ml