Commit 09a269df authored by Marco Govoni's avatar Marco Govoni
Browse files

Changed style of manual.rst

parent d13aa483
......@@ -64,7 +64,7 @@ default["wfreq_control"]["ecut_spectralf"] = [-2., 1.]
default["wfreq_control"]["n_spectralf"] = 204
# westpp_control
default["westpp_control"] = {}
default["westpp_control"]["westpp_calculation"] = "r"
default["westpp_control"]["westpp_calculation"] = "R"
default["westpp_control"]["westpp_range"] = [1, 2]
default["westpp_control"]["westpp_format"] = "C"
default["westpp_control"]["westpp_sign"] = False
......
......@@ -25,22 +25,45 @@ input_west
.. data:: qe_prefix
:type: string
:default: "calc"
:description: Prefix prepended to the QuantumEspresso save folder.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- string
* - **Default**
- "pwscf"
* - **Description**
- Prefix prepended to the QuantumEspresso save folder.
.. data:: west_prefix
:type: string
:default: "west"
:description: Prefix prepended to the WEST save and restart folder.
.. data:: outdir
.. list-table::
:widths: 20 100
:stub-columns: 0
:type: string
:default: Value of the ESPRESSO_TMPDIR environment variable if set; current directory ("./") otherwise
:description: Input, temporary, output files are found in this directory.
* - **Type**
- string
* - **Default**
- "west"
* - **Description**
- Prefix prepended to the WEST save and restart folders.
.. data:: outdir
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- string
* - **Default**
- "./"
* - **Description**
- Directory for: input, temporary, and output files.
|
......@@ -50,85 +73,189 @@ wstat_control
.. data:: wstat_calculation
:type: string
:default: "S"
:description: Available options are:
- "S" : Start from scratch
- "R" : Restart from an interrupted run. You should restart with the same number of cores, and images.
- "E" : Calculation is outsourced to a server
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- string
* - **Default**
- "S"
* - **Description**
- Available options are:
- "S" : Start from scratch.
- "R" : Restart from an interrupted run. You should restart with the same number of cores, and images.
- "E" : Calculation of the response is external, i.e. outsourced to a server.
.. data:: n_pdep_eigen
:type: int
:default: 1
:description: Number of PDEP eigenpotentials.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- dynamically set to match the number of electrons
* - **Description**
- Number of PDEP eigenpotentials.
.. data:: n_pdep_times
:type: int
:default: 4
:description: Maximum dimension of the search space = n_pdep_eigen * n_pdep_times.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 4
* - **Description**
- Maximum dimension of the search space = n_pdep_eigen * n_pdep_times.
.. data:: n_pdep_maxiter
:type: int
:default: 100
:description: Maximum number of iterations in PDEP.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 100
* - **Description**
- Maximum number of iterations in PDEP.
.. data:: n_dfpt_maxiter
:type: int
:default: 250
:description: Maximum number of iterations in DFPT.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 250
* - **Description**
- Maximum number of iterations in DFPT.
.. data:: n_pdep_read_from_file
:type: int
:default: 0
:description: Number of PDEP eigenpotentials that can be read from file.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 0
* - **Description**
- Number of PDEP eigenpotentials that can be read from file.
.. data:: trev_pdep
:type: float
:default: 0.001
:description: Absolute convergence threshold in the PDEP eigenvalues.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- 0.001
* - **Description**
- Absolute convergence threshold for PDEP eigenvalues.
.. data:: trev_pdep_rel
:type: float
:default: 0.1
:description: Relative convergence threshold in the PDEP eigenvalues.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- 0.1
* - **Description**
- Relative convergence threshold for PDEP eigenvalues.
.. data:: tr2_dfpt
:type: float
:default: 1e-12
:description: Convergence threshold in DFPT. Note that in the first PDEP iterations a reduced threshold for DFPT could be used by the code in order to speed up the computation.
.. data:: l_minimize_exx_if_active
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- 1.e-12
* - **Description**
- Convergence threshold in DFPT. Note that in the first PDEP iterations a reduced threshold for DFPT could be used by the code in order to speed up the computation.
:type: boolean
:default: False
:description: If (True), then the exact-exchange term in the Hamiltonian is computed with the cutoff of the wavefunction.
.. data:: l_kinetic_only
:type: boolean
:default: False
:description: If (True), then only the kinetic term in the Hamiltonian is kept.
.. data:: l_use_ecutrho
.. list-table::
:widths: 20 100
:stub-columns: 0
:type: boolean
:default: False
:description: If (True), then the eigenpotentials are represented with ecutrho instead of ecutwfc.
.. data:: qlist
* - **Type**
- bool
* - **Default**
- False
* - **Description**
- If (True), then only the kinetic term in the Hamiltonian is kept.
.. data:: l_minimize_exx_if_active
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- bool
* - **Default**
- False
* - **Description**
- If (True), then the exact-exchange term in the Hamiltonian is computed with the cutoff of the wavefunction.
.. data:: l_use_ecutrho
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- bool
* - **Default**
- False
* - **Description**
- If (True), then the eigenpotentials are represented with ecutrho instead of ecutwfc.
.. data:: qlist
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- list of int
* - **Default**
- [1,2,...,number of q-points]
* - **Description**
- List of q-points to compute.
:type: list of int
:default: [1,2,...,number of q-points]
:description: List of q-points to compute.
|
......@@ -136,122 +263,258 @@ wstat_control
wfreq_control
-------------
.. data:: wfreq_calculation
:type: string
:default: "XWGQ"
:description: Available options are:
- "XWGQ" : Compute the QP corrections.
- "XwGQ" : Compute the QP corrections, restart from an interrupted / just read W run.
- "XwgQ" : Compute the QP corrections, restart from an interrupted / just read G run.
- "X" : Compute the HF corrections.
- "XWO" : Compute the optical properties.
- "XWGQP" : Compute the QP corrections, and plot spectral functions.
- "XWGQOP" : Compute all.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- string
* - **Default**
- "XWGQ"
* - **Description**
- Available options are:
- "XWGQ" : Compute the QP corrections.
- "XwGQ" : Compute the QP corrections, restart from an interrupted / just read W run.
- "XwgQ" : Compute the QP corrections, restart from an interrupted / just read G run.
- "X" : Compute the HF corrections.
- "XWO" : Compute the optical properties.
- "XWGQP" : Compute the QP corrections, and plot spectral functions.
- "XWGQOP" : Compute all.
.. data:: n_pdep_eigen_to_use
:type: int
:default: 2
:description: Number of PDEP eigenvectors to use in Wfreq. They are read from previous Wstat run. This value cannot exceed n_pdep_eigen (defined in wstat_control) and is used to check the convergence of the calculation.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- dynamically set to match the number of electrons
* - **Description**
- Number of PDEP eigenvectors to use in Wfreq. They are read from previous Wstat run. This value cannot exceed n_pdep_eigen (defined in wstat_control) and is used to check the convergence of the calculation.
.. data:: qp_bandrange
:type: list of int
:default: [1,2]
:description: Compute the QP corrections from band qp_bandrange[0] to band qp_bandrange[1].
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- 2-dim list of int
* - **Default**
- [1,2]
* - **Description**
- Compute the QP corrections from band qp_bandrange[0] to band qp_bandrange[1].
.. data:: macropol_calculation
:type: string
:default: "N"
:description: Available options are:
- "N" : None. Choice valid for isolated systems.
- "C" : Include long-wavelength limit. Choice valid for condensed systems.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- string
* - **Default**
- "N"
* - **Description**
- Available options are:
- "N" : None. Choice valid for isolated systems.
- "C" : Include long-wavelength limit. Choice valid for condensed systems.
.. data:: n_lanczos
:type: int
:default: 30
:description: Number of Lanczos chains.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 30
* - **Description**
- Number of Lanczos chains.
.. data:: n_imfreq
:type: int
:default: 128
:description: Number of frequecies used to sample the imaginary frequency axis in the range [0,ecut_imfreq].
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 128
* - **Description**
- Number of frequecies used to sample the imaginary frequency axis in the range [0,ecut_imfreq].
.. data:: n_refreq
:type: int
:default: 10
:description: Number of frequecies used to sample the real frequency axis in the range [0,ecut_refreq].
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 272
* - **Description**
- Number of frequecies used to sample the real frequency axis in the range [0,ecut_refreq].
.. data:: ecut_imfreq
:type: float
:default: Cut of the density, read from the ground state
:description: Cutoff for the imaginary frequencies (in Ry).
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- dynamically se to the cutoff energy of the density, read from the ground state
* - **Description**
- Cutoff for the imaginary frequencies (in Ry).
.. data:: ecut_refreq
:type: float
:default: 2.0
:description: Cutoff for the real frequencies (in Ry).
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- 2.0
* - **Description**
- Cutoff for the real frequencies (in Ry).
.. data:: wfreq_eta
:type: float
:default: 0.003675
:description: Energy shift of the poles (in Ry).
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- 0.05 / 13.6056980659
* - **Description**
- Energy shift of the poles (in Ry).
.. data:: n_secant_maxiter
:type: int
:default: 1
:description: Maximum number of iterations in the secant solver.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 1
* - **Description**
- Maximum number of iterations in the secant solver.
.. data:: trev_secant
:type: float
:default: 0.003675
:description: Convergence energy threshold (in Ry) for the secant solver.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- 0.05 / 13.6056980659
* - **Description**
- Convergence energy threshold (in Ry) for the secant solver.
.. data:: l_enable_lanczos
:type: boolean
:default: True
:description: If (False), then Lanczos solvers are turned off.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- bool
* - **Default**
- True
* - **Description**
- If (False), then Lanczos solvers are turned off.
.. data:: l_enable_gwetot
:type: boolean
:default: False
:description: Deprecated parameter.
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- bool
* - **Default**
- False
* - **Description**
- Deprecated parameter.
.. data:: o_restart_time
:type: float
:default: 0.0
:description: Available options are:
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- float
* - **Default**
- 0.0
* - **Description**
- Available options are:
- If ( o_restart_time == 0 ) A checkpoint is written at every iteration of the W and G loops.
- If ( o_restart_time > 0 ) A checkpoint is written every o_restart_time minutes in the W and G loops.
- If ( o_restart_time < 0 ) A checkpoint is NEVER written in the W and G loops. Restart will not be possible.
- If ( o_restart_time == 0 ) A checkpoint is written at every iteration of the W and G loops.
- If ( o_restart_time > 0 ) A checkpoint is written every o_restart_time minutes in the W and G loops.
- If ( o_restart_time < 0 ) A checkpoint is NEVER written in the W and G loops. Restart will not be possible.
.. data:: ecut_spectralf
:type: list of float
:default: [-2.0,2.0]
:description: Energy cutoff (in Ry) for the real frequencies. Used when wfreq_caculation contains the runlevel "P".
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- 2-dim list of float
* - **Default**
- [-2.0,1.0]
* - **Description**
- Energy cutoff (in Ry) for the real frequencies. Used when wfreq_caculation contains the runlevel "P".
.. data:: n_spectralf
:type: int
:default: 10
:description: Number of frequecies used to plot the spectral function (runlevel "P"), sampling the interval [-ecut_spectralf[0],ecut_spectralf[1]].
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- int
* - **Default**
- 204
* - **Description**
- Number of frequecies used to plot the spectral function (runlevel "P"), sampling the interval [-ecut_spectralf[0],ecut_spectralf[1]].
|
......@@ -259,70 +522,144 @@ wfreq_control
westpp_control
--------------
.. data:: westpp_calculation
:type: string
:default: "R"
:description: Available options are:
.. list-table::
:widths: 20 100
:stub-columns: 0
* - **Type**
- string
* - **Default**
- "R"
* - **Description**
- Available options are:
- "R" : Output rho, the electronic density.
- "W" : Output the electronic wavefunctions.
- "E" : Output the eigenpotentials.
- "S" : Output the screened exchange constant.
- "R" : Output rho, the electronic density.
- "W" : Output the electronic wavefunctions.
- "E" : Output the eigenpotentials.
- "S" : Output the screened exchange constant.
.. data:: westpp_range