From f1fe33a8fbf7120b4c5a4732d7e3fddf7aa771ae Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 6 Feb 2019 18:22:08 +0100 Subject: [PATCH] improved qp_e_conv_fci --- bin/qp_e_conv_fci | 95 +++++++++++++++++-- docs/source/_static/links.rst | 2 + .../programmers_guide/index_providers.rst | 32 +++---- docs/source/programs/fci.rst | 2 + docs/source/users_guide/quickstart.rst | 87 ++++++++++++++--- man/cis.1 | 2 +- man/cisd.1 | 2 +- man/configure.1 | 2 +- man/diagonalize_h.1 | 2 +- man/excited_states.1 | 2 +- man/fci.1 | 6 +- man/fcidump.1 | 2 +- man/four_idx_transform.1 | 2 +- man/interfaces.1 | 2 +- man/ks_scf.1 | 2 +- man/molden.1 | 2 +- man/natural_orbitals.1 | 2 +- man/plugins.1 | 2 +- man/print_e_conv.1 | 2 +- man/print_wf.1 | 2 +- man/printing.1 | 2 +- man/pt2.1 | 2 +- man/qp_convert_output_to_ezfio.1 | 2 +- man/qp_create_ezfio_from_xyz.1 | 2 +- man/qp_edit.1 | 2 +- man/qp_export_as_tgz.1 | 2 +- man/qp_plugins.1 | 2 +- man/qp_reset.1 | 2 +- man/qp_run.1 | 2 +- man/qp_set_frozen_core.1 | 2 +- man/qp_set_mo_class.1 | 2 +- man/qp_stop.1 | 2 +- man/qp_update.1 | 2 +- man/qpsh.1 | 2 +- man/rs_ks_scf.1 | 2 +- man/save_natorb.1 | 2 +- man/save_one_e_dm.1 | 2 +- man/save_ortho_mos.1 | 2 +- man/scf.1 | 2 +- man/write_integrals_erf.1 | 2 +- ocaml/.gitignore | 1 - 41 files changed, 221 insertions(+), 72 deletions(-) diff --git a/bin/qp_e_conv_fci b/bin/qp_e_conv_fci index beaea930..63b7d237 100755 --- a/bin/qp_e_conv_fci +++ b/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 -nstates=`cat ${1}/determinants/n_states` +TEMP=$(getopt -o h -l ,help -n $0 -- "$@") || exit 1 # get the input / options +eval set -- "$TEMP" + +function help(){ + cat <&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 -#rm ${out}.plt +if [[ -z ${gnuplot_ok} ]] ; then + 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 diff --git a/docs/source/_static/links.rst b/docs/source/_static/links.rst index 35b6fbbf..53482e33 100644 --- a/docs/source/_static/links.rst +++ b/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`_ diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index ae661a45..6d1946bd 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/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_mono_or_exchange` -* :c:func:`get_excitation_degree_vector_mono_or_exchange_verbose` +* :c:func:`get_excitation_degree_vector_single` +* :c:func:`get_excitation_degree_vector_single_or_exchange` +* :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` diff --git a/docs/source/programs/fci.rst b/docs/source/programs/fci.rst index 5ebd7da9..2eb25a75 100644 --- a/docs/source/programs/fci.rst +++ b/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` diff --git a/docs/source/users_guide/quickstart.rst b/docs/source/users_guide/quickstart.rst index 20e56c75..19e9c782 100644 --- a/docs/source/users_guide/quickstart.rst +++ b/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: + + +``_ 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 diff --git a/man/cis.1 b/man/cis.1 index 62ce6a66..9a2a3066 100644 --- a/man/cis.1 +++ b/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 > . diff --git a/man/cisd.1 b/man/cisd.1 index 3daf00f2..5582daa2 100644 --- a/man/cisd.1 +++ b/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 > . diff --git a/man/configure.1 b/man/configure.1 index 806c7515..b6a942e7 100644 --- a/man/configure.1 +++ b/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 > . diff --git a/man/diagonalize_h.1 b/man/diagonalize_h.1 index 0360ca4a..10c37a64 100644 --- a/man/diagonalize_h.1 +++ b/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 > . diff --git a/man/excited_states.1 b/man/excited_states.1 index d28ae86b..8ed063ba 100644 --- a/man/excited_states.1 +++ b/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 > . diff --git a/man/fci.1 b/man/fci.1 index 082634e3..18a888f5 100644 --- a/man/fci.1 +++ b/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 diff --git a/man/fcidump.1 b/man/fcidump.1 index 17f0917b..0b979f8d 100644 --- a/man/fcidump.1 +++ b/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 > . diff --git a/man/four_idx_transform.1 b/man/four_idx_transform.1 index 31fc27a0..f6fc27c8 100644 --- a/man/four_idx_transform.1 +++ b/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 > . diff --git a/man/interfaces.1 b/man/interfaces.1 index 6642e43e..37166bc2 100644 --- a/man/interfaces.1 +++ b/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 > . diff --git a/man/ks_scf.1 b/man/ks_scf.1 index eb0b726c..9bbd6c94 100644 --- a/man/ks_scf.1 +++ b/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 > . diff --git a/man/molden.1 b/man/molden.1 index 3cc26592..b22c8ffc 100644 --- a/man/molden.1 +++ b/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 > . diff --git a/man/natural_orbitals.1 b/man/natural_orbitals.1 index 30695eef..2499aa69 100644 --- a/man/natural_orbitals.1 +++ b/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 > . diff --git a/man/plugins.1 b/man/plugins.1 index dfddc020..080021c8 100644 --- a/man/plugins.1 +++ b/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 > . diff --git a/man/print_e_conv.1 b/man/print_e_conv.1 index 1805fea2..466a58ab 100644 --- a/man/print_e_conv.1 +++ b/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 > . diff --git a/man/print_wf.1 b/man/print_wf.1 index 545c746c..913e69c0 100644 --- a/man/print_wf.1 +++ b/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 > . diff --git a/man/printing.1 b/man/printing.1 index 16ba6c07..44266cc6 100644 --- a/man/printing.1 +++ b/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 > . diff --git a/man/pt2.1 b/man/pt2.1 index 5c78a1f1..edc6a8de 100644 --- a/man/pt2.1 +++ b/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 > . diff --git a/man/qp_convert_output_to_ezfio.1 b/man/qp_convert_output_to_ezfio.1 index 6a0453ce..40434593 100644 --- a/man/qp_convert_output_to_ezfio.1 +++ b/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 > . diff --git a/man/qp_create_ezfio_from_xyz.1 b/man/qp_create_ezfio_from_xyz.1 index 7e9e6f19..2c70fd7b 100644 --- a/man/qp_create_ezfio_from_xyz.1 +++ b/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 > . diff --git a/man/qp_edit.1 b/man/qp_edit.1 index d5407ee9..fa0791cf 100644 --- a/man/qp_edit.1 +++ b/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 > . diff --git a/man/qp_export_as_tgz.1 b/man/qp_export_as_tgz.1 index 9f83c3fb..d7e2e6ba 100644 --- a/man/qp_export_as_tgz.1 +++ b/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 > . diff --git a/man/qp_plugins.1 b/man/qp_plugins.1 index 754de3f3..6392f38a 100644 --- a/man/qp_plugins.1 +++ b/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 > . diff --git a/man/qp_reset.1 b/man/qp_reset.1 index 96f39ffd..cef0818f 100644 --- a/man/qp_reset.1 +++ b/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 > . diff --git a/man/qp_run.1 b/man/qp_run.1 index 0e706fe0..59ca72ea 100644 --- a/man/qp_run.1 +++ b/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 > . diff --git a/man/qp_set_frozen_core.1 b/man/qp_set_frozen_core.1 index 241086fd..13bbae1f 100644 --- a/man/qp_set_frozen_core.1 +++ b/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 > . diff --git a/man/qp_set_mo_class.1 b/man/qp_set_mo_class.1 index ce3ce0e5..3ebed3fc 100644 --- a/man/qp_set_mo_class.1 +++ b/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 > . diff --git a/man/qp_stop.1 b/man/qp_stop.1 index 3e9f42d4..9d060b2d 100644 --- a/man/qp_stop.1 +++ b/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 > . diff --git a/man/qp_update.1 b/man/qp_update.1 index 319e3ecb..eb4f0f7e 100644 --- a/man/qp_update.1 +++ b/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 > . diff --git a/man/qpsh.1 b/man/qpsh.1 index fb05f1d8..aabd5772 100644 --- a/man/qpsh.1 +++ b/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 > . diff --git a/man/rs_ks_scf.1 b/man/rs_ks_scf.1 index e08761b7..f0066ebd 100644 --- a/man/rs_ks_scf.1 +++ b/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 > . diff --git a/man/save_natorb.1 b/man/save_natorb.1 index 4a6b50d4..3a8d6095 100644 --- a/man/save_natorb.1 +++ b/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 > . diff --git a/man/save_one_e_dm.1 b/man/save_one_e_dm.1 index d41ad7b3..f9c2c3c1 100644 --- a/man/save_one_e_dm.1 +++ b/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 > . diff --git a/man/save_ortho_mos.1 b/man/save_ortho_mos.1 index aaee4f8c..b37ea451 100644 --- a/man/save_ortho_mos.1 +++ b/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 > . diff --git a/man/scf.1 b/man/scf.1 index ec9803d4..fc70eb9e 100644 --- a/man/scf.1 +++ b/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 > . diff --git a/man/write_integrals_erf.1 b/man/write_integrals_erf.1 index 6180b2d3..3b17c07b 100644 --- a/man/write_integrals_erf.1 +++ b/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 > . diff --git a/ocaml/.gitignore b/ocaml/.gitignore index cfb5639a..50a9344d 100644 --- a/ocaml/.gitignore +++ b/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