mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Remove Ezfio_files/README.rst to git. Change to many time
This commit is contained in:
parent
85c6ed2d12
commit
028b56d040
@ -8,7 +8,7 @@ Documentation
|
||||
This program performs a localization of the active orbitals
|
||||
of a CASSCF wavefunction, reading the orbitals from a RASORB
|
||||
file of molcas.
|
||||
id1=max number of MO in a given symmetry.
|
||||
id1=max is the number of MO in a given symmetry.
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
3
src/Ezfio_files/.gitignore
vendored
3
src/Ezfio_files/.gitignore
vendored
@ -9,4 +9,5 @@ Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
ezfio_interface.irp.f
|
||||
README.rst
|
@ -1,140 +0,0 @@
|
||||
==================
|
||||
Ezfio_files Module
|
||||
==================
|
||||
|
||||
This modules essentially contains the name of the EZFIO directory in the
|
||||
``ezfio_filename`` variable. This is read as the first argument of the
|
||||
command-line, or as the ``QPACKAGE_INPUT`` environment variable.
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||
variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
|
||||
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
|
||||
:f:
|
||||
file name
|
||||
.br
|
||||
:mode:
|
||||
'R' : READ, UNFORMATTED
|
||||
'W' : WRITE, UNFORMATTED
|
||||
'r' : READ, FORMATTED
|
||||
'w' : WRITE, FORMATTED
|
||||
'a' : APPEND, FORMATTED
|
||||
'x' : READ/WRITE, FORMATTED
|
||||
.br
|
||||
|
||||
|
||||
`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
|
||||
Output file for AO_Basis
|
||||
|
||||
|
||||
`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_
|
||||
Output file for Bitmask
|
||||
|
||||
|
||||
`output_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for Casino
|
||||
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for loc_cele
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for MO_Basis
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for Molden
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
|
||||
Write an logical value in output
|
||||
|
||||
|
||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
|
||||
Write a double precision value in output
|
||||
|
||||
|
||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
|
||||
Write an integer value in output
|
||||
|
||||
|
||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user