LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

improved qp_e_conv_fci

Browse Source
This commit is contained in:
eginer 2019-02-06 18:22:08 +01:00
parent c3aa9dbe3b
commit f1fe33a8fb
41 changed files with 221 additions and 72 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

93
bin/qp_e_conv_fci
View File

@ -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 <<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
if [[ -z ${gnuplot_ok} ]] ; then
gnuplot ${out}.plt
#rm ${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

2
docs/source/_static/links.rst
View File

@ -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`_

32
docs/source/programmers_guide/index_providers.rst
View File

@ -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`

2
docs/source/programs/fci.rst
View File

@ -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`

87
docs/source/users_guide/quickstart.rst
View File

@ -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

2
man/cis.1
View File

@ -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 >
.

2
man/cisd.1
View File

@ -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 >
.

2
man/configure.1
View File

@ -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 >
.

2
man/diagonalize_h.1
View File

@ -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 >
.

2
man/excited_states.1
View File

@ -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 >
.

6
man/fci.1
View File

@ -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

2
man/fcidump.1
View File

@ -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 >
.

2
man/four_idx_transform.1
View File

@ -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 >
.

2
man/interfaces.1
View File

@ -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 >
.

2
man/ks_scf.1
View File

@ -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 >
.

2
man/molden.1
View File

@ -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 >
.

2
man/natural_orbitals.1
View File

@ -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 >
.

2
man/plugins.1
View File

@ -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 >
.

2
man/print_e_conv.1
View File

@ -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 >
.

2
man/print_wf.1
View File

@ -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 >
.

2
man/printing.1
View File

@ -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 >
.

2
man/pt2.1
View File

@ -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 >
.

2
man/qp_convert_output_to_ezfio.1
View File

@ -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 >
.

2
man/qp_create_ezfio_from_xyz.1
View File

@ -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 >
.

2
man/qp_edit.1
View File

@ -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 >
.

2
man/qp_export_as_tgz.1
View File

@ -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 >
.

2
man/qp_plugins.1
View File

@ -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 >
.

2
man/qp_reset.1
View File

@ -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 >
.

2
man/qp_run.1
View File

@ -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 >
.

2
man/qp_set_frozen_core.1
View File

@ -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 >
.

2
man/qp_set_mo_class.1
View File

@ -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 >
.

2
man/qp_stop.1
View File

@ -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 >
.

2
man/qp_update.1
View File

@ -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 >
.

2
man/qpsh.1
View File

@ -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 >
.

2
man/rs_ks_scf.1
View File

@ -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 >
.

2
man/save_natorb.1
View File

@ -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 >
.

2
man/save_one_e_dm.1
View File

@ -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 >
.

2
man/save_ortho_mos.1
View File

@ -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 >
.

2
man/scf.1
View File

@ -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 >
.

2
man/write_integrals_erf.1
View File

@ -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 >
.

1
ocaml/.gitignore vendored
View File

@ -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