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Anthony Scemama 2019-01-16 19:06:24 +01:00
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16
docs/source/modules/dft_utils_one_e.rst
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@ -586,13 +586,13 @@ Providers
double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
File: :file:`effective_pot.irp.f`
File: :file:`sr_coulomb.irp.f`
Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle`
on the |MO| basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle`
Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
@ -604,13 +604,13 @@ Providers
double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
File: :file:`effective_pot.irp.f`
File: :file:`sr_coulomb.irp.f`
Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle`
on the |MO| basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle`
Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation.
shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal

67
docs/source/modules/generators_full.rst
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@ -33,6 +33,33 @@ Providers
.. c:var:: n_det_generators
.. code:: text
integer :: n_det_generators
File: :file:`generators.irp.f`
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
.. c:var:: psi_coef_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_coef_sorted_gen
.. code:: text
@ -48,6 +75,20 @@ Providers
.. c:var:: psi_det_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_det_sorted_gen
.. code:: text
@ -76,3 +117,29 @@ Providers
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: select_max
.. code:: text
double precision, allocatable :: select_max (size_select_max)
File: :file:`generators.irp.f`
Memo to skip useless selectors
.. c:var:: size_select_max
.. code:: text
integer :: size_select_max
File: :file:`generators.irp.f`
Size of the select_max array

168
docs/source/modules/kohn_sham.rst
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@ -57,105 +57,6 @@ Providers
---------
.. c:var:: ao_potential_alpha_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: ao_potential_beta_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: e_correlation_dft
.. code:: text
double precision :: e_correlation_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: e_exchange_dft
.. code:: text
double precision :: e_exchange_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: fock_matrix_alpha_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Mono electronic an Coulomb matrix in ao basis set
.. c:var:: fock_matrix_beta_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Mono electronic an Coulomb matrix in ao basis set
.. c:var:: fock_matrix_energy
.. code:: text
double precision :: ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: ks_energy
.. code:: text
@ -172,82 +73,17 @@ Providers
.. c:var:: one_e_energy
.. code:: text
double precision :: ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: trace_potential_xc
.. code:: text
double precision :: ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: two_e_energy
.. code:: text
double precision :: ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Subroutines / functions
-----------------------
.. c:function:: check_coherence_functional
.. c:function:: ks_cf
.. code:: text
subroutine check_coherence_functional
File: :file:`ks_scf.irp.f`
.. c:function:: srs_ks_cf
.. code:: text
subroutine srs_ks_cf
subroutine ks_cf
File: :file:`ks_scf.irp.f`

164
docs/source/modules/kohn_sham_rs.rst
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@ -65,6 +65,122 @@ Providers
---------
.. c:var:: ao_potential_alpha_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: ao_potential_beta_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: e_correlation_dft
.. code:: text
double precision :: e_correlation_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: e_exchange_dft
.. code:: text
double precision :: e_exchange_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: fock_matrix_alpha_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var:: fock_matrix_beta_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_rs_ks.irp.f`
Mono electronic an Coulomb matrix in AO basis set
.. c:var:: fock_matrix_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: one_e_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: rs_ks_energy
.. code:: text
@ -81,6 +197,54 @@ Providers
.. c:var:: trace_potential_xc
.. code:: text
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: two_e_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Subroutines / functions
-----------------------
.. c:function:: check_coherence_functional
.. code:: text
subroutine check_coherence_functional
File: :file:`rs_ks_scf.irp.f`

71
docs/source/modules/single_ref_method.rst
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@ -12,74 +12,3 @@ Include this module for single reference methods.
Using this module, the only generator determinant is the Hartree-Fock determinant.
Providers
---------
.. c:var:: n_det_generators
.. code:: text
integer :: n_det_generators
File: :file:`generators.irp.f`
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
.. c:var:: psi_coef_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_det_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: select_max
.. code:: text
double precision, allocatable :: select_max (1)
File: :file:`generators.irp.f`
Memo to skip useless selectors
.. c:var:: size_select_max
.. code:: text
integer :: size_select_max
File: :file:`generators.irp.f`
Size of select_max

14
docs/source/modules/tools.rst
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@ -101,20 +101,6 @@ Subroutines / functions
.. c:function:: write_integrals
.. code:: text
subroutine write_integrals
File: :file:`write_integrals_erf.irp.f`
Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder
.. c:function:: write_intro_gamess
.. code:: text

1
docs/source/programmers_guide/index.rst
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@ -11,6 +11,7 @@ Index of Modules
/modules/*
/programmers_guide/qp_*
/programmers_guide/conventions
.. Auto-generated file

3
docs/source/programmers_guide/index_providers.rst
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@ -1092,6 +1092,7 @@ Index of Subroutines/Functions
* :c:func:`iset_order_big`
* :c:func:`isort`
* :c:func:`knowles_function`
* :c:func:`ks_cf`
* :c:func:`ks_scf`
* :c:func:`lapack_diag`
* :c:func:`lapack_diagd`
@ -1292,7 +1293,6 @@ Index of Subroutines/Functions
* :c:func:`spin_det_search_key`
* :c:func:`splash_pq`
* :c:func:`spot_isinwf`
* :c:func:`srs_ks_cf`
* :c:func:`step_function_becke`
* :c:func:`svd`
* :c:func:`switch_qp_run_to_master`
@ -1328,7 +1328,6 @@ Index of Subroutines/Functions
* :c:func:`write_geometry`
* :c:func:`write_git_log`
* :c:func:`write_int`
* :c:func:`write_integrals`
* :c:func:`write_integrals_erf`
* :c:func:`write_intro_gamess`
* :c:func:`write_mo_basis`

14
docs/source/programs/cis.rst
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@ -15,19 +15,27 @@ cis
This program can be useful in many cases:
# Ground state calculation
Ground state calculation
------------------------
To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.` (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save the natural orbitals (see :ref:`.save_natorb.`) and re-run an :ref:`.scf.` optimization from this |MO| guess.
# Excited states calculations
Excited states calculations
---------------------------
The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`.cis.` will save the `n_states` lowest states within the |CIS| space in the |EZFIO| directory, which can afterwards be used as guess wave functions for a further multi-state |FCI| calculation if :option:`determinants read_wf` is set to |true| before running the :ref:`.fci.` executable.
If :option:`determinants s2_eig` is set to |true|, the |CIS| will only retain states having the expected |S^2| value (see :option:`determinants expected_s2`). Otherwise, the |CIS| will take the lowest :option:`determinants n_states`, whatever multiplicity they are.
# Note
Note
----
To discard some orbitals, use the :ref:`qp_set_mo_class` command to specify:

2
docs/source/users_guide/index.rst
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@ -6,6 +6,7 @@ Index of commands
:glob:
configure
qpsh
qp_*
@ -15,5 +16,6 @@ Index of programs
.. toctree::
:maxdepth: 1
:glob:
/programs/*

149
docs/source/users_guide/qpsh.rst Normal file
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@ -0,0 +1,149 @@
.. _qpsh:
====
qpsh
====
.. program:: qpsh
:command:`qpsh` is the |qp| shell. It is a Bash shell with all
the required evironment variables loaded, a modified prompt, and the
:ref:`qp` command.
.. _qp:
.. program:: qp
qp
==
This command is a hub to the most used command within |qp|.
The power of the :ref:`qpsh` shell is the auto-completion that comes
when the :kbd:`<Tab>` key is pressed with the :ref:`qp` command.
EZFIO access
------------
.. option:: set_file
.. code:: bash
qp set_file EZFIO_DIR
Sets the current |EZFIO| directory. All the following instruction will be
relative to this directory.
This command is equivalent to :command:`ezfio set_file EZFIO_DIR`.
.. option:: unset_file
.. code:: bash
qp unset_file
Unsets the current |EZFIO| directory.
This command is equivalent to :command:`ezfio unset_file`.
.. option:: has
.. code:: bash
qp has <module> <parameter>
If the `<module>/<parameter>` is set in the |EZFIO| directory, returns 1.
Otherwise returns 0.
This command is equivalent to :command:`ezfio has <module> <parameter>`.
.. option:: get
.. code:: bash
qp get <module> <parameter>
Returns the value of `<module>/<parameter>`.
This command is equivalent to :command:`ezfio get <module> <parameter>`.
.. option:: set
.. code:: bash
qp set <module> <parameter> [<value>]
Sets the value of `<module>/<parameter>`. If the value is not given in
the command line it is read from the standard input.
This command is equivalent to
:command:`ezfio set <module> <parameter> [<value>]`.
Running programs
----------------
.. option:: run
.. code:: bash
qp (run|srun|mpirun) [options] <program>
Runs :ref:`qp_run`, :ref:`qp_srun`, or :ref:`qp_mpirun` using the current
|EZFIO| directory.
Getting help
------------
.. option:: man
.. code:: bash
qp man (<program>|<qp_command>)
Displays a man page for a |qp| program or a |qp| command.
Running quantum package commands
--------------------------------
The ``qp_`` commands can be run without specifying the |EZFIO| directory:
.. option:: convert_output_to_ezfio
:command:`qp convert_output_to_ezfio` : runs :ref:`qp_convert_output_to_ezfio`
.. option:: create_ezfio
:command:`qp create_ezfio` : runs :ref:`qp_create_ezfio`
.. option:: plugins
:command:`qp plugins` : runs :ref:`qp_plugins`
.. option:: reset
:command:`qp reset` : runs :ref:`qp_reset`
.. option:: set_frozen_core
:command:`qp set_frozen_core` : runs :ref:`qp_set_frozen_core`
.. option:: set_mo_class
:command:`qp set_mo_class` : runs :ref:`qp_set_mo_class`
.. option:: update
:command:`qp update` : runs :ref:`qp_update`

6
man/cis.1
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@ -38,17 +38,17 @@ This program takes a reference Slater determinant of ROHF\-like occupancy, and p
.sp
This program can be useful in many cases:
.sp
# Ground state calculation
Ground state calculation
.sp
To be sure to have the lowest SCF solution, perform an \&.scf. (see the hartree_fock module), then a \fI\%cis\fP, save the natural orbitals (see \&.save_natorb.) and re\-run an \&.scf. optimization from this MO guess.
.sp
# Excited states calculations
Excited states calculations
.sp
The lowest excited states are much likely to be dominated by single\-excitations. Therefore, running a \fI\%cis\fP will save the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP directory, which can afterwards be used as guess wave functions for a further multi\-state FCI calculation if \fBdeterminants read_wf\fP is set to \fBtrue\fP before running the \&.fci. executable.
.sp
If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS will only retain states having the expected \ewidehat{S^2} value (see \fBdeterminants expected_s2\fP). Otherwise, the CIS will take the lowest \fBdeterminants n_states\fP, whatever multiplicity they are.
.sp
# Note
Note
.sp
To discard some orbitals, use the qp_set_mo_class command to specify:
.INDENT 0.0

236
man/qpsh.1
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@ -31,82 +31,190 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.sp
\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a
.nf
|Bash|
.fi
shell with all
\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a Bash shell with all
the required evironment variables loaded, a modified prompt, and the
qp command.
\fI\%qp\fP command.
.SH QP
.sp
This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary
file containing the data. The data is presented as a \fIReStructured Text\fP (rst)
document, where each section corresponds to the corresponding \fIQuantum Package\fP module. The
content of the file can be modified to change the input parameters. When the
text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
.sp
\fBNOTE:\fP
.INDENT 0.0
.INDENT 3.5
The text editor which will be opened is defined by the \fBEDITOR\fP
environment variable. If this variable is not set, the \fBvi\fP
text editor will be used by default.
.UNINDENT
.UNINDENT
.sp
\fBWARNING:\fP
.INDENT 0.0
.INDENT 3.5
When the wave function is too large (more than 10 000 determinants), the
determinants are not displayed.
.UNINDENT
.UNINDENT
.SH USAGE
This command is a hub to the most used command within \fIQuantum Package\fP\&.
The power of the \fI\%qpsh\fP shell is the auto\-completion that comes
when the \fB<Tab>\fP key is pressed with the \fI\%qp\fP command.
.SS EZFIO access
.INDENT 0.0
.TP
.B set_file
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp_edit [\-c] [\-h] [\-n <int>] [\-s <range>] [\-\-] EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B \-c, \-\-check
Checks the input data
.UNINDENT
.INDENT 0.0
.TP
.B \-h, \-\-help
Print the help text and exits
.UNINDENT
.INDENT 0.0
.TP
.B \-n, \-\-ndet=<int>
Truncates the wavefunction to the target number of determinants
.UNINDENT
.INDENT 0.0
.TP
.B \-s, \-\-state=<range>
Select the states to extract from the \fI\%EZFIO\fP directory, using the same conventions
as qp_set_mo_class\&. See example below.
.UNINDENT
.SH EXAMPLE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_edit \-\-state="[1,3\-5]" test.ezfio
qp set_file EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Removes all states except states 1,3,4 and 5 from \fBtest.ezfio\fP\&. The
resulting \fI\%EZFIO\fP directory has 4 states.
Sets the current \fI\%EZFIO\fP directory. All the following instruction will be
relative to this directory.
.sp
This command is equivalent to \fBezfio set_file EZFIO_DIR\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B unset_file
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp unset_file
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Unsets the current \fI\%EZFIO\fP directory.
.sp
This command is equivalent to \fBezfio unset_file\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B has
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp has <module> <parameter>
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
If the \fI<module>/<parameter>\fP is set in the \fI\%EZFIO\fP directory, returns 1.
Otherwise returns 0.
.sp
This command is equivalent to \fBezfio has <module> <parameter>\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B get
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp get <module> <parameter>
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Returns the value of \fI<module>/<parameter>\fP\&.
.sp
This command is equivalent to \fBezfio get <module> <parameter>\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B set
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp set <module> <parameter> [<value>]
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Sets the value of \fI<module>/<parameter>\fP\&. If the value is not given in
the command line it is read from the standard input.
.sp
This command is equivalent to
\fBezfio set <module> <parameter> [<value>]\fP\&.
.UNINDENT
.SS Running programs
.INDENT 0.0
.TP
.B run
.INDENT 7.0
.INDENT 3.5
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp (run|srun|mpirun) [options] <program>
.ft P
.fi
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.sp
Runs qp_run, qp_srun, or qp_mpirun using the current
\fI\%EZFIO\fP directory.
.UNINDENT
.SS Getting help
.INDENT 0.0
.TP
.B man
.INDENT 7.0
.INDENT 3.5
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp man (<program>|<qp_command>)
.ft P
.fi
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.sp
Displays a man page for a \fIQuantum Package\fP program or a \fIQuantum Package\fP command.
.UNINDENT
.SS Running quantum package commands
.sp
The \fBqp_\fP commands can be run without specifying the \fI\%EZFIO\fP directory:
.INDENT 0.0
.TP
.B convert_output_to_ezfio
\fBqp convert_output_to_ezfio\fP : runs qp_convert_output_to_ezfio
.UNINDENT
.INDENT 0.0
.TP
.B create_ezfio
\fBqp create_ezfio\fP : runs qp_create_ezfio
.UNINDENT
.INDENT 0.0
.TP
.B plugins
\fBqp plugins\fP : runs qp_plugins
.UNINDENT
.INDENT 0.0
.TP
.B reset
\fBqp reset\fP : runs qp_reset
.UNINDENT
.INDENT 0.0
.TP
.B set_frozen_core
\fBqp set_frozen_core\fP : runs qp_set_frozen_core
.UNINDENT
.INDENT 0.0
.TP
.B set_mo_class
\fBqp set_mo_class\fP : runs qp_set_mo_class
.UNINDENT
.INDENT 0.0
.TP
.B update
\fBqp update\fP : runs qp_update
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT

13
src/cis/cis.irp.f
View File

@ -11,7 +11,10 @@ program cis
!
! This program can be useful in many cases:
!
! # Ground state calculation
!
! Ground state calculation
!
! ------------------------
!
! To be sure to have the lowest |SCF| solution, perform an :ref:`.scf.`
! (see the :ref:`hartree_fock` module), then a :ref:`.cis.`, save
@ -19,7 +22,9 @@ program cis
! :ref:`.scf.` optimization from this |MO| guess.
!
!
! # Excited states calculations
! Excited states calculations
!
! ---------------------------
!
! The lowest excited states are much likely to be dominated by
! single-excitations. Therefore, running a :ref:`.cis.` will save
@ -35,7 +40,9 @@ program cis
! the lowest :option:`determinants n_states`, whatever multiplicity
! they are.
!
! # Note
! Note
!
! ----
!
! To discard some orbitals, use the :ref:`qp_set_mo_class`
! command to specify: