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Use raw strings for text (py3.8 will raise syntax error)

This commit is contained in:
Matteo Giantomassi 2018-10-22 14:48:45 +02:00
parent 588b65aef0
commit 0e2dbfc214
8 changed files with 993 additions and 985 deletions
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4
abimkdocs/variables.py
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@ -657,8 +657,8 @@ class Variable(object):
# if not isinstance(self.varset, str) or self.varset not in ref_varset:
# print('The field varset of %s should be one of the valid varsets' % str(self))
if len(self.name) > 20:
eapp("Lenght of `%s` is longer than 20 characters." % svar)
if len(self.name) > 25:
eapp("Lenght of `%s` is longer than 25 characters." % self.name)
if errors:
raise ValueError("\n".join(errors))

1463
abimkdocs/variables_abinit.py
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File diff suppressed because it is too large Load Diff

81
abimkdocs/variables_aim.py
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@ -4,9 +4,10 @@ from __future__ import print_function, division, unicode_literals, absolute_impo
executable = "aim"
from abimkdocs.variables import ValueWithUnit, MultipleValue, Range
#from abipy.abio.abivar_database.variables import ValueWithUnit, MultipleValue, Range, ValueWithConditions
ValueWithConditions = dict
Variable=dict
variables = [
Variable(
abivarname="atom@aim",
@ -16,7 +17,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="index of ATOM",
text="""
text=r"""
Index of the investigated atom.
""",
),
@ -29,7 +30,7 @@ Variable(
dimensions="scalar",
defaultval=1.0,
mnemonics="bader ATomic RADius",
text="""
text=r"""
A first estimation of the Bader radius (not too important - it is used only
two times)
""",
@ -43,7 +44,7 @@ Variable(
dimensions="scalar",
defaultval=0.98,
mnemonics="COeFFicient 1",
text="""
text=r"""
See the input variable [[ratmin@aim]].
""",
),
@ -56,7 +57,7 @@ Variable(
dimensions="scalar",
defaultval=0.95,
mnemonics="COeFFicient 2",
text="""
text=r"""
See the input variable [[ratmin@aim]].
""",
),
@ -69,7 +70,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="computation of CRITical points",
text="""
text=r"""
Drives the computation of critical points.
* [0] not
@ -103,7 +104,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="electronic DENsity OUTput",
text="""
text=r"""
Output of the electronic density. The specification of the line (plane) in the
real space must be given in the input variable [[vpts@aim]] and grid in
[[ngrid@aim]]. It is also possible to get only the valence density or the core
@ -123,7 +124,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Density or Laplacian TYP output",
text="""
text=r"""
Specification of the contribution of the electronic density corresponding to
the density and/or laplacian output (see [[denout@aim]] and [[lapout@aim]])
@ -141,7 +142,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-2",
mnemonics="DPCLIM",
text="""
text=r"""
If two "numerically different" critical points are separated by less than
**dpclim** , they are considered to be the same critical point. This often
happens because of numerical inaccuracies : one CP might be "seen" by two
@ -159,7 +160,7 @@ Variable(
dimensions=[3],
defaultval="3*0.0",
mnemonics="FOLlow DEParture",
text="""
text=r"""
Needed in the case [[aim:follow]]=1 only. Defines the starting point.
""",
),
@ -172,7 +173,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FOLLOW the gradient path",
text="""
text=r"""
Follow the gradient path to the corresponding atom starting from the position
specified in the input variable [[aim:foldep]].
""",
@ -186,7 +187,7 @@ Variable(
dimensions="scalar",
defaultval=0.5,
mnemonics="FOLlow STeP",
text="""
text=r"""
The first step for following the gradient path.
""",
),
@ -199,7 +200,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GraPhic output for the bader SURFace",
text="""
text=r"""
Drives the graphic output (gnuplot script) of the irreducible part of the
calculated Bader surface.
@ -216,7 +217,7 @@ Variable(
dimensions="scalar",
defaultval=100,
mnemonics="numer of INtegration PoinTs",
text="""
text=r"""
Number of radial points used for integration of the Bader charge (not too
sensitive).
""",
@ -230,7 +231,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integration of the charge density RHO",
text="""
text=r"""
Drives the integration of the charge of the Bader atom.
* 0, not calculated
@ -246,7 +247,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integration of the VOLume",
text="""
text=r"""
Drives the integration of the volume of the Bader atom.
* 0, not calculated
@ -262,7 +263,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="electronic density LAPlacian OUTput",
text="""
text=r"""
Output of the laplacian of electronic density. The specification of the line
(plane) in the real space must be given in the input variable [[aim:vpts]] and
grid in [[aim:ngrid]]. It is also possible to get only the valence density or
@ -282,7 +283,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-12",
mnemonics="Low GRADient criterion",
text="""
text=r"""
The search for one particular CP is decided to be successful when either the
norm of the gradient of the electron density is smaller than **lgrad** or when
the length of the planned search step is smaller than [[aim:lstep]]. If the
@ -302,7 +303,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-5",
mnemonics="Low GRADient criterion 2",
text="""
text=r"""
Determines the criterion for deciding that a CP has been found. See
[[aim:lgrad]] for more details.
""",
@ -316,7 +317,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-10",
mnemonics="Length of the planned search STEP",
text="""
text=r"""
Determines the criterion for deciding a CP has been found. See [[aim:lgrad]]
for more details.
""",
@ -330,7 +331,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-5",
mnemonics="Length of the planned search STEP 2",
text="""
text=r"""
Determines the criterion for deciding that a CP has been found. See
[[aim:lgrad]] for more details.
""",
@ -344,7 +345,7 @@ Variable(
dimensions="scalar",
defaultval=10.0,
mnemonics="MAXimal ATomic Distance",
text="""
text=r"""
Atoms within this maximal distance are considered in order to start the search
of a CP.
@ -362,7 +363,7 @@ Variable(
dimensions="scalar",
defaultval=5.0,
mnemonics="MAXimal CP Distance",
text="""
text=r"""
The CPs are searched for within this maximal distance.
Note that the supercell, determined by [[aim:nsa]], [[aim:nsb]], and
@ -379,7 +380,7 @@ Variable(
dimensions=[2],
defaultval="2*30",
mnemonics="Number of GRID points",
text="""
text=r"""
Defines the grid in real space, for the density and laplacian outputs,
governed by [[aim:denout]] and [[aim:lapout]].
""",
@ -393,7 +394,7 @@ Variable(
dimensions="scalar",
defaultval=48,
mnemonics="Number of PHI angle",
text="""
text=r"""
With [[aim:ntheta]], this variable defines the angular grid for the
integration within the Bader volume, in particular, the number of phi angles,
to be used between [[aim:phimin]] and [[aim:phimax]]. When the difference
@ -411,7 +412,7 @@ Variable(
dimensions="scalar",
defaultval=3,
mnemonics="Number of Supercell points in direction A",
text="""
text=r"""
These variables define a "supercell", from the primitive cell repeated along
each primitive direction. This supercell is build as follows :
@ -437,7 +438,7 @@ Variable(
dimensions="scalar",
defaultval=3,
mnemonics="Number of Supercell points in direction B",
text="""
text=r"""
These variables define a "supercell", from the primitive cell repeated along
each primitive direction. This supercell is build as follows :
@ -463,7 +464,7 @@ Variable(
dimensions="scalar",
defaultval=3,
mnemonics="Number of Supercell points in direction C",
text="""
text=r"""
These variables define a "supercell", from the primitive cell repeated along
each primitive direction. This supercell is build as follows :
@ -489,7 +490,7 @@ Variable(
dimensions="scalar",
defaultval=32,
mnemonics="Number of THETA angles",
text="""
text=r"""
With [[aim:nphi]], this variable defines the angular grid for the integration
within the Bader volume, in particular, the number of theta angles, to be used
between [[aim:thetamin]] and [[aim:thetamax]]. When the difference between
@ -506,7 +507,7 @@ Variable(
dimensions="scalar",
defaultval=2.0,
mnemonics="PHI MAXimal angle",
text="""
text=r"""
Angular limits of integration of the Bader volume for the phi variables. The
number of integration points is given by [[aim:nphi]]. The range of
integration can be decreased if there are symmetry reasons for doing this.
@ -521,7 +522,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="PHI MINimal angle",
text="""
text=r"""
Angular limits of integration of the Bader volume for the phi variables. The
number of integration points is given by [[aim:nphi]]. The range of
integration can be decreased if there are symmetry reasons for doing this.
@ -536,7 +537,7 @@ Variable(
dimensions="scalar",
defaultval=0.05,
mnemonics="RADial STeP",
text="""
text=r"""
The length of the first step in the search of the exact Bader radius.
""",
),
@ -549,7 +550,7 @@ Variable(
dimensions="scalar",
defaultval=1.0,
mnemonics="Radius Atomic MINimal",
text="""
text=r"""
The first estimation of the smallest radius of the basin of the atom (the
distance at which the procedure that follows the gradient path announces that
the gradient path finishes in the corresponding atom) This parameter is very
@ -570,7 +571,7 @@ Variable(
dimensions=[2],
defaultval="2*0.0",
mnemonics="Radius SURface DIRection",
text="""
text=r"""
In the case [[aim:rsurf]]=1, gives the direction (angular coordinates
theta,phi) along which the radius of the Bader surface is to be determined.
""",
@ -584,7 +585,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="computation of the Radius bader SURFace",
text="""
text=r"""
Drive the computation of the radius of the Bader surface for the angles
specified in the input variable [[aim:rsurdir]]
@ -601,7 +602,7 @@ Variable(
dimensions=[3],
defaultval="1.0 1.0 1.0",
mnemonics="SCALing of the cartesian coordinates",
text="""
text=r"""
SCALing of the cartesian coordinates.
""",
),
@ -614,7 +615,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="computation of the bader SURFace",
text="""
text=r"""
Drive the computation of the full Bader surface.
* 0, not calculated
@ -630,7 +631,7 @@ Variable(
dimensions="scalar",
defaultval="$\pi$",
mnemonics="THETA MAXimal angle",
text="""
text=r"""
Angular limits of integration of the Bader volume for the theta variables. The
number of integration points is given by [[aim:ntheta]]. The range of
integration can be decreased if there are symmetry reasons for doing this.
@ -645,7 +646,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="THETA MINimal angle",
text="""
text=r"""
Angular limits of integration of the Bader volume for the theta variables. The
number of integration points is given by [[aim:ntheta]]. The range of
integration can be decreased if there are symmetry reasons for doing this.
@ -661,7 +662,7 @@ Variable(
defaultval="6*0.0",
mnemonics="Vectors defining the PoinTS of the surface",
commentdims="6 for 1D, 9 for 2D",
text="""
text=r"""
Basic vectors of the line or rectangle in real space, defining the points for
which the density or laplacian will be computed, thanks to [[aim:denout]] or
[[aim:lapout]]

205
abimkdocs/variables_anaddb.py
View File

@ -4,9 +4,10 @@ from __future__ import print_function, division, unicode_literals, absolute_impo
executable = "anaddb"
from abimkdocs.variables import ValueWithUnit, MultipleValue, Range
#from abipy.abio.abivar_database.variables import ValueWithUnit, MultipleValue, Range, ValueWithConditions
ValueWithConditions = dict
Variable=dict
variables = [
Variable(
abivarname="a2fsmear@anaddb",
@ -17,7 +18,7 @@ Variable(
defaultval=2e-05,
mnemonics="Alpha2F SMEARing factor",
characteristics=['[[ENERGY]]'],
text="""
text=r"""
Smearing width for the Eliashberg $\\alpha^2$F function (similar to a phonon DOS),
which is sampled on a finite q and k grid. The Dirac delta functions in energy
are replaced by Gaussians of width **a2fsmear** (by default in Hartree).
@ -32,7 +33,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="ALign PHONon mode eigendisplacements",
text="""
text=r"""
In case **alphon** is set to 1, ANADDB will compute linear combinations of the
eigendisplacements of modes that are degenerate (twice or three times), in
order to align the mode effective charges along the cartesian axes. This
@ -51,7 +52,7 @@ Variable(
defaultval=1,
mnemonics="Acoustic Sum Rule",
commentdefault="was 0 before v5.3",
text="""
text=r"""
Governs the imposition of the Acoustic Sum Rule (ASR).
* 0 --> no ASR for interatomic force constants is imposed.
@ -117,7 +118,7 @@ Variable(
dimensions=['[[anaddb:natifc]]'],
defaultval=0,
mnemonics="AToms for IFC analysis",
text="""
text=r"""
The actual numbers of the atoms for which the interatomic force constant have
to be written and eventually analysed.
@ -137,7 +138,7 @@ Variable(
defaultval=999.0,
mnemonics="BAND GAP",
characteristics=['[[ENERGY]]'],
text="""
text=r"""
Allow setting the target band gap, in eV. ([[anaddb:elphflag]]=1).
""",
),
@ -150,7 +151,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="BRAVais",
text="""
text=r"""
Allows to specify the Bravais lattice of the crystal, in order to help to
generate a grid of special q points.
@ -187,7 +188,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer for CHarge NEUTrality treatment",
text="""
text=r"""
Set the treatment of the Charge Neutrality requirement for the effective charges.
* chneut=0 --> no ASR for effective charges is imposed
@ -212,7 +213,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="DIElectric FLAG",
text="""
text=r"""
Frequency-dependent dielectric tensor flag.
* 0 --> No dielectric tensor is calculated.
@ -257,7 +258,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="DIPole-DIPole interaction",
text="""
text=r"""
* 0 --> the dipole-dipole interaction is not handled separately in the treatment of the interatomic forces.
This option is available for testing purposes or if effective charge and/or dielectric tensor is not available
in the derivative database. It gives results much less accurate than **dipdip** =1.
@ -277,7 +278,7 @@ Variable(
dimensions="scalar",
defaultval="4.5E-06 Hartree = 1 cm$^{-1}$",
mnemonics="DOS DELTA in Energy",
text="""
text=r"""
The input variable **dosdeltae** is used to define the step of the frequency
grid used to calculate the phonon density of states when [[anaddb:prtdos]] = 1.
""",
@ -292,7 +293,7 @@ Variable(
defaultval="4.5E-05 Hartree = 10 cm$^{-1}$",
mnemonics="DOS SMEARing value",
characteristics=['[[ENERGY]]'],
text="""
text=r"""
**dossmear** defines the gaussian broadening used to calculate the phonon
density of states when [[anaddb:prtdos]] = 1.
""",
@ -306,7 +307,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="DOS SUM",
text="""
text=r"""
Set the flag to 1 to calculate the two phonon dos density of states. Sum and
Difference for the Gamma point. The DOS is converged and based on that, the
sum and difference are reported in the output file.
@ -321,7 +322,7 @@ Variable(
dimensions="scalar",
defaultval=0.25,
mnemonics="DOS TOLerance",
text="""
text=r"""
The relative tolerance on the phonon density of state. This number will
determine when the series of grids with which the DOS is calculated can be
stopped, i.e. the mean of the relative change going from one grid to the next
@ -337,7 +338,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="EIgenVECtors",
text="""
text=r"""
* 0 --> do not write the phonon eigenvectors;
* 1 or 2 --> write the phonon eigenvectors;
* 4 --> generate output files for band2eps (drawing tool for the phonon band structure);
@ -352,7 +353,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="ELAstic tensor FLAG",
text="""
text=r"""
Flag for calculation of elastic and compliance tensors
* 0 --> No elastic or compliance tensor will be calculated.
@ -391,7 +392,7 @@ Variable(
defaultval=0.0,
mnemonics="ELectron-PHonon FERMI Energy",
characteristics=['[[ENERGY]]'],
text="""
text=r"""
If non-zero, will fix artificially the value of the Fermi energy (e.g. for semiconductors),
in the electron-phonon case. Note that [[anaddb:elph_fermie]] and [[anaddb:ep_extrael]] should not be used at the same time.
([[anaddb:elphflag]]=1).
@ -406,7 +407,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="ELectron-PHonon FLAG",
text="""
text=r"""
If **elphflag** is 1, anaddb performs an analysis of the electron-phonon coupling.
""",
),
@ -420,7 +421,7 @@ Variable(
defaultval="0.01 Hartree",
mnemonics="ELectron-PHonon SMEARing factor",
characteristics=['[[ENERGY]]'],
text="""
text=r"""
Smearing width for the Fermi surface integration (in Hartree by default).
""",
),
@ -433,7 +434,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="ENergy UNITs",
text="""
text=r"""
Give the energy for the phonon frequency output (in the output file, not in
the console log file, for which Hartree units are used).
@ -451,7 +452,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron Phonon integration Band MAXimum",
text="""
text=r"""
When set, and [[anaddb:telphint]] is equal to 2, this variable determines the
k-point integration weights which are used in the electron-phonon part of the
code. Instead of weighting according to a distance from the Fermi surface, an
@ -468,7 +469,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron Phonon integration Band MINimum",
text="""
text=r"""
As for [[anaddb:ep_b_max]], but **ep_b_min** is the lower bound on the band
integration, instead of the upper bound. See also [[anaddb:telphint]].
""",
@ -482,7 +483,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="Electron-Phonon EXTRA ELectrons",
text="""
text=r"""
If non-zero, will fix artificially the number of extra electrons per unit cell
(positive for electron doping), according to a doped case. (e.g. for
semiconductors), in the electron-phonon case. This field can also be filled
@ -500,7 +501,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron-Phonon INTerpolation of GKK",
text="""
text=r"""
This flag determines whether the interpolation of the electron-phonon matrix
elements over the coarse k-grid is done ( **ep_int_gkk** 1) before summing
with appropriate Fermi Surface weights. In this way, the two integration
@ -516,7 +517,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron-Phonon KEEP dependence on electron BANDS",
text="""
text=r"""
This flag determines whether the dependency of the electron-phonon matrix
elements on the electron band index is kept ( **ep_keepbands** 1), or whether
it is summed over immediately with appropriate Fermi Surface weights. For
@ -532,7 +533,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron Phonon Number of Q PoinTs",
text="""
text=r"""
In case a non-uniform grid of q-points is being used, for direct calculation
of the electron-phonon quantities without interpolation, this specifies the
number of q-points to be found in the GKK file, independently of the normal anaddb input (ngqpt)
@ -547,7 +548,7 @@ Variable(
dimensions="scalar",
defaultval=20,
mnemonics="Electron Phonon Number for SPLINE interpolation",
text="""
text=r"""
The scale factor for cubic spline interpolation, only used in the relaxation
time approximation ([[anaddb:ifltransport]]=3).
""",
@ -561,7 +562,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron Phonon PRinTout YAMBO data",
text="""
text=r"""
For electron-phonon calculations, print out matrix elements for use by the yambo code.
""",
),
@ -574,7 +575,7 @@ Variable(
dimensions=[3, '[[anaddb:ep_nqpt]]'],
defaultval="(3*[[anaddb:ep_nqpt]])*0",
mnemonics="Electron Phonon Q PoinT LIST",
text="""
text=r"""
In case a non-uniform grid of q-points is being used, for direct calculation
of the electron-phonon quantities without interpolation, this specifies the
q-points to be found in the GKK file, independently of the normal anaddb input
@ -590,7 +591,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="DO SCALar PRODuct for gkk matrix elements",
text="""
text=r"""
The input variable **ep_scalprod** is a flag determining whether the scalar
product of the electron-phonon matrix elements (gkk) with the phonon
displacement vectors is done before or after interpolation. Doing so before (
@ -610,7 +611,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="FREEZE DISPLacement of phonons into supercells",
text="""
text=r"""
If different from zero, **freeze_displ** will be used as the amplitude of a
phonon displacement. For each q-point and mode in the [[anaddb:qph1l]] list, a
file will be created containing a supercell of atoms with the corresponding
@ -639,7 +640,7 @@ Variable(
dimensions="scalar",
defaultval=10.0,
mnemonics="FRequency MAXimum",
text="""
text=r"""
Value of the largest frequency for the frequency-dependent dielectric tensor, in Hartree.
""",
),
@ -652,7 +653,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="FRequency MINimum",
text="""
text=r"""
Value of the lowest frequency for the frequency-dependent dielectric tensor, in Hartree.
""",
),
@ -665,7 +666,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GKk for input Q grid to be WRITtEn to disk",
text="""
text=r"""
Flag to write out the reciprocal space matrix elements to a disk file named
gkqfile. This reduces strongly the memory needed for an electron-phonon run.
""",
@ -679,7 +680,7 @@ Variable(
dimensions=['[[anaddb:gruns_nddbs]]'],
defaultval="Empty",
mnemonics="GRUNeiSen DDBS",
text="""
text=r"""
List of strings with the paths of the DDB files used for the calculation of
the Gruneisen parameters. Each string must be enclosed by quotation marks. The
number of DDB files is defined by [[anaddb:gruns_nddbs]] (possible values are:
@ -699,7 +700,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GRUNeiSen Number of DDB files",
text="""
text=r"""
This variable defines the number of DDB files (read from [[anaddb:gruns_ddbs]])
used for the calculation of the Gruneisen parameters.
""",
@ -713,7 +714,7 @@ Variable(
dimensions=['[[anaddb:natfix]]'],
defaultval=0,
mnemonics="Indices of the AToms that are FIXed",
text="""
text=r"""
Indices of the atoms that are fixed during a structural relaxation at
constrained polarization. See [[anaddb:polflag]].
""",
@ -727,7 +728,7 @@ Variable(
dimensions=['[[anaddb:natprj_bs]]'],
defaultval="0*'[[anaddb:natprj_bs]]'",
mnemonics="Indices of the AToms for the PRoJection of the phonon Band Structure",
text="""
text=r"""
Indices of the atoms that are chosen for projection of the phonon
eigenvectors, giving a weighted phonon band structure file.
""",
@ -741,7 +742,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="IFC ANAlysis",
text="""
text=r"""
* 0 --> no analysis of interatomic force constants;
* 1 --> analysis of interatomic force constants.
@ -767,7 +768,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Interatomic Force Constants FLAG",
text="""
text=r"""
* 0 --> do all calculations directly from the DDB, without the use of the interatomic force constant.
* 1 --> calculate and use the interatomic force constants for interpolating the phonon spectrum
and dynamical matrices at every q wavevector, and eventually analyse the interatomic force constants,
@ -798,7 +799,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="IFC OUTput",
text="""
text=r"""
For each atom in the list [[anaddb:atifc]] (generic atoms), **ifcout** give
the number of neighbouring atoms for which the ifc's will be output (written)
and eventually analysed. The neighbouring atoms are selected by decreasing
@ -814,7 +815,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="IFLag for TRANSPORT",
text="""
text=r"""
if **ifltransport** =1 (LOVA) or **ifltransport** =2 (non-LOVA), anaddb calculates the
transport properties: electrical and thermal resistivities from electron-
phonon interactions in the variational approach. If **ifltransport** =3, anaddb
@ -830,7 +831,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="INternal STRain FLAG",
text="""
text=r"""
Internal strain tensor flag.
* 0 --> No internal-strain calculation.
@ -848,7 +849,7 @@ Variable(
dimensions=['[[anaddb:nstrfix]]'],
defaultval=0,
mnemonics="Index of STRain FIXed",
text="""
text=r"""
Indices of the elements of the strain tensor that are fixed during a
structural relaxation at constrained polarisation:
@ -887,7 +888,7 @@ Variable(
dimensions=[3, 3],
defaultval="9*0",
mnemonics="K PoinT Reciprocal LATTice",
text="""
text=r"""
Unnormalized lattice vectors for the k-point grid in reciprocal space (see
[[kptrlatt]] abinit variable definitionas well). Input needed in electron-phonon
calculations using nesting functions or tetrahedron integration.
@ -902,7 +903,7 @@ Variable(
dimensions=[3, 3],
defaultval="9*0",
mnemonics="K PoinT Reciprocal LATTice for FINE grid",
text="""
text=r"""
As kptrlatt above, but for a finer grid of k-points. Under development.
Does not work yet, as of |today|.
""",
@ -916,7 +917,7 @@ Variable(
dimensions="scalar",
defaultval=0.1,
mnemonics="MU STAR",
text="""
text=r"""
Average electron-electron interaction strength, for the computation of the
superconducting Tc using Mc-Millan's formula.
""",
@ -930,7 +931,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of AToms FIXed",
text="""
text=r"""
Number of atoms that are fixed during a structural optimisation at constrained
polarization. See [[anaddb:polflag]].
""",
@ -944,7 +945,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of AToms for IFC analysis",
text="""
text=r"""
Give the number of atoms for which IFCs are written and eventually analysed.
The list of these atoms is provided by [[anaddb:atifc]].
""",
@ -958,7 +959,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of AToms for PRoJection of the Band Structure",
text="""
text=r"""
Give the number of atoms for which atomic-projected phonon band structures
will be output. The list of these atoms is provided by [[anaddb:iatprj_bs]].
""",
@ -972,7 +973,7 @@ Variable(
dimensions="scalar",
defaultval=800,
mnemonics="Number of CHANnels",
text="""
text=r"""
The number of channels of width 1 cm$^{-1}$ used in calculating the phonon density
of states through the histogram method, or, equivalently, the largest
frequency sampled. The first channel begins at 0.
@ -987,7 +988,7 @@ Variable(
dimensions="scalar",
defaultval=20,
mnemonics="Number of DIVisions for the SMallest segment",
text="""
text=r"""
This variable defines the number of divisions used to sample the smallest
segment of the q-path used for the phonon band structure. If ndivsm is
specified in the input file, the code will automatically generate the points
@ -1003,7 +1004,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of FREQuencies",
text="""
text=r"""
Number of frequencies wanted for the frequency-dependent dielectric tensor.
Should be positive. See [[anaddb:dieflag]]. The code will take **nfreq**
equidistant values from [[anaddb:frmin]] to [[anaddb:frmax]].
@ -1018,7 +1019,7 @@ Variable(
dimensions=[3],
defaultval="3*0",
mnemonics="Number of Grids points for Q PoinTs (grid 2)",
text="""
text=r"""
The Monkhorst-Pack grid linear dimensions, for the finer of the series of fine grids.
Used for the integration of thermodynamical functions (Bose-Einstein distribution) or for the DOS.
""",
@ -1032,7 +1033,7 @@ Variable(
dimensions=[3],
defaultval="3*0",
mnemonics="Number of Grids points for Q PoinTs",
text="""
text=r"""
The Monkhorst-Pack grid linear dimensions (coarse grid).
Should correspond to the grid of points available in the DDB or to a sub-grid.
""",
@ -1046,7 +1047,7 @@ Variable(
dimensions="scalar",
defaultval=4,
mnemonics="Number of GRIDS",
text="""
text=r"""
This number define the series of grids that will be used for the estimation of
the phonon DOS. The coarsest will be tried first, then the next, ... then the
one described by [[anaddb:ng2qpt]]. The intermediate grids are defined for
@ -1062,7 +1063,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Non-Linear FLAG",
text="""
text=r"""
Non-linear properties flag.
* 0 --> do not compute non-linear properties ;
@ -1081,7 +1082,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of PHonons in List 1",
text="""
text=r"""
The number of wavevectors in phonon list 1, used for interpolation of the
phonon frequencies. The values of these wavevectors will be specified by
[[anaddb:qph1l]]. The dynamical matrix for these wavevectors, obtained either
@ -1099,7 +1100,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of PHonons in List 2",
text="""
text=r"""
The number of wavevectors in phonon list 2, defining the directions along
which the non-analytical splitting of phonon frequencies at Gamma will be
calculated. The actual values of the wavevector directions will be specified
@ -1125,7 +1126,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of Q wavevectors defining a PATH",
text="""
text=r"""
Number of q-points in the array [[anaddb:qpath]] defining the path along which
the phonon band structure and phonon linewidths are interpolated.
""",
@ -1139,7 +1140,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of Q SHiFTs",
text="""
text=r"""
The number of vector shifts of the simple Monkhorst and Pack grid, needed to
generate the coarse grid of q points (for the series of fine grids, the number
of shifts it is always taken to be 1). Usually, put it to 1. Use 2 if BCC
@ -1156,7 +1157,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of atoms in SPHERe",
text="""
text=r"""
Number of atoms included in the cut-off sphere for interatomic force constant,
see also the alternative [[anaddb:rifcsph]]. If **nsphere** = 0: maximum
extent allowed by the grid. If **nsphere** = -1: the code analyzes different
@ -1183,7 +1184,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of STRain components FIXed",
text="""
text=r"""
Number of strain component that are fixed during a structural optimisation at
constrained polarization. See [[anaddb:polflag]].
""",
@ -1197,7 +1198,7 @@ Variable(
dimensions="scalar",
defaultval=10,
mnemonics="Number of TEMPERatures",
text="""
text=r"""
Number of temperatures at which the thermodynamical quantities have to be
evaluated. Now also used for the output of transport quantities in electron-
phonon calculations. The full grid is specified with the [[anaddb:tempermin]]
@ -1217,7 +1218,7 @@ Variable(
dimensions="scalar",
defaultval=10,
mnemonics="Number of Widths of CHANnels",
text="""
text=r"""
The width of the largest channel used to sample the frequencies. The
code will generate different sets of channels, with decreasing widths (by step
of 1 cm$^{-1}$), from this channel width to 1, eventually. It considers to have
@ -1234,7 +1235,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="OUTput files for BOLTZTRAP code",
text="""
text=r"""
If set to 1, the phonon frequencies on the [[anaddb:ngqpt]] grid are output in a format
legible by the BoltzTrap code, which does band interpolation and gets group
velocities. The output file will be appended _BTRAP
@ -1249,7 +1250,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="OUTput files for Self Consistent PHONons",
text="""
text=r"""
If set to 1, the phonon frequency and eigenvector files needed for a Self
Consistent phonon run (as in [[cite:Souvatzis2008]]) will be output to
files appended _PHFRQ and _PHVEC. The third file needed is appended _PCINFO
@ -1265,7 +1266,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PIEZOelectric tensor FLAG",
text="""
text=r"""
Flag for calculation of piezoelectric tensors
* 0 --> No piezoelectric tensor will be calculated.
@ -1313,7 +1314,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="POLarization FLAG",
text="""
text=r"""
If activated, compute polarization in cartesian coordinates, and update
lattice constants and atomic positions in order to perform a structural
optimization at constrained polarization.
@ -1350,7 +1351,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Interatomic Force Constants",
text="""
text=r"""
Flag to print out the Interatomic Force Constants in real space to a file.
The available options are:
@ -1367,7 +1368,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT input files for BoLTZTRaP code.",
text="""
text=r"""
* 0 --> do not write the BoltzTraP input files;
* 1 --> write out the input files for BoLTZTRaP code.
""",
@ -1381,7 +1382,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Derivative DataBase files",
text="""
text=r"""
Flag to print out the DDB file interpolated with the Interatomic Force Constants.
The available options are:
@ -1399,7 +1400,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the phonon Density Of States",
text="""
text=r"""
The **prtdos** variable is used to calculate the phonon density of states,
PHDOS, by Fourier interpolating the interatomic force constants on the (dense)
q-mesh defined by [[anaddb:ng2qpt]]. Note that the variable [[anaddb:ifcflag]]
@ -1424,7 +1425,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Fermi SURFace",
text="""
text=r"""
Only for electron-phonon calculations. The available options are:
* 0 --> do not write the Fermi Surface;
@ -1452,7 +1453,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT Mode-By-Mode decomposition of the electrooptic tensor",
text="""
text=r"""
* 0 --> do not write the mode-by-mode decomposition of the electrooptic tensor;
* 1 --> write out the contribution of the individual zone-center phonon modes to the electrooptic tensor.
""",
@ -1500,7 +1501,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="PRinT PHonon BANDS",
text="""
text=r"""
Only if [[anaddb:ifcflag]]=1. This option specifies the file format for the
phonon band structure. Possible values:
@ -1519,7 +1520,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Short-Range/Long-Range decomposition of phonon FREQuencies",
text="""
text=r"""
Only if [[anaddb:ifcflag]]=1. The available options are:
* 0 --> do not write the SR/LR decomposition of phonon frequencies;
@ -1538,7 +1539,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT VOLume",
text="""
text=r"""
Control the volume of printed output.
""",
),
@ -1551,7 +1552,7 @@ Variable(
dimensions=['[[anaddb:nqshft]]'],
defaultval=0,
mnemonics="Q shifts for the grid number 1",
text="""
text=r"""
This vector gives the shifts needed to define the coarse q-point grid.
a) Case [[anaddb:nqshft]]=1 In general, 0.5 0.5 0.5 with the ngqpt's even will give
@ -1605,7 +1606,7 @@ Variable(
dimensions=[3],
defaultval="3* 0",
mnemonics="Q points SHiFTs for the grids 2",
text="""
text=r"""
Similar to [[anaddb:q1shft]], but for the series of fine grids.
Note that [[anaddb:nqshft]] for this series of grids corresponds to 1.
@ -1620,7 +1621,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Q GRID TYPE",
text="""
text=r"""
If **qgrid_type** is set to 1, the electron-phonon part of anaddb will use the
[[anaddb:ep_nqpt]] and [[anaddb:ep_qptlist]] variables to determine which
q-points to calculate the electron-phonon coupling for. This is an alternative
@ -1636,7 +1637,7 @@ Variable(
dimensions=[3, '[[anaddb:nqpath]]'],
defaultval=0.0,
mnemonics="Q wavevectors defining a PATH",
text="""
text=r"""
It is used to generate the path along which the phonon band structure and
phonon linewidths are interpolated. There are [[anaddb:nqpath]]-1 segments to
be defined, each of which starts from the end point of the previous one. The
@ -1654,7 +1655,7 @@ Variable(
dimensions=[4, '[[anaddb:nph1l]]'],
defaultval=0,
mnemonics="Q for PHonon List 1",
text="""
text=r"""
List of [[anaddb:nph1l]] wavevectors, at which the phonon frequencies will be
interpolated. Defined by 4 numbers: the wavevector is made by the three first
numbers divided by the fourth one (a normalisation factor). The coordinates
@ -1676,7 +1677,7 @@ Variable(
dimensions=[4, '[[anaddb:nph2l]]'],
defaultval=0,
mnemonics="PHonon List 2",
text="""
text=r"""
List of phonon wavevector _directions_ along which the non-analytical
correction to the Gamma-point phonon frequencies will be calculated (for
insulators). Four numbers, as for [[anaddb:qph1l]], but where the last one,
@ -1706,7 +1707,7 @@ Variable(
dimensions=[3],
defaultval=0,
mnemonics="Q-point REFINEment order (experimental)",
text="""
text=r"""
If **qrefine** is superior to 1, attempts to initialize a first set of
dynamical matrices from the DDB file, with a q-point grid which is
[[anaddb:ngqpt]] divided by **qrefine** (e.g. ngqpt 4 4 2 qrefine 2 2 1 starts
@ -1725,7 +1726,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="RAMAN Sum-Rule",
text="""
text=r"""
Governs the imposition of the sum-rule on the Raman tensors.
As in the case of the Born effective charges, the first-order derivatives of
the linear dielectric susceptibility with respect to an atomic displacement
@ -1750,7 +1751,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="RELAXation of AToms",
text="""
text=r"""
If **relaxat** =1, relax atomic positions during a structural relaxation at
constrained polarization. See [[anaddb:polflag]].
""",
@ -1764,7 +1765,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="RELAXation of STRain",
text="""
text=r"""
If **relaxstr** =1, relax lattice constants (lengths/angles) during a
structural relaxation at constrained polarization. See [[anaddb:polflag]].
""",
@ -1778,7 +1779,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Response-Function METHod",
text="""
text=r"""
Select a particular set of Data Blocks in the DDB. (PRESENTLY, ONLY OPTION 1 IS AVAILABLE)
* 1 --> Blocks obtained by a non-stationary formulation.
@ -1797,7 +1798,7 @@ Variable(
dimensions="scalar",
defaultval="zero",
mnemonics="Radius of the Interatomic Force Constant SPHere",
text="""
text=r"""
Cut-off radius for the sphere for interatomic force constant, see also the
alternative [[anaddb:nsphere]]. If **rifcsph** = 0: maximum extent allowed by the grid.
@ -1815,7 +1816,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SeLECT Z",
text="""
text=r"""
Select some parts of the effective charge tensor. (This is done after the
application or non-application of the ASR for effective charges). The
transformed effective charges are then used for all the subsequent
@ -1840,7 +1841,7 @@ Variable(
defaultval=1,
mnemonics="SYMmetrize the DYNamical MATrix",
commentdefault="(was 0 before v5.3)",
text="""
text=r"""
If **symdynmat** is equal to 1, the dynamical matrix is symmetrized before the diagonalization.
This is especially useful when the set of primitive vectors of the unit cell
and their opposite do not reflect the symmetries of the Bravais lattice
@ -1859,7 +1860,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="SYMmetrize the GKk matrix elements for each Q",
text="""
text=r"""
If **symgkq** is equal to 1, the electron-phonon matrix elements are
symmetrized over the small group of the q-point they correspond to. This
should always be used, except for debugging or test purposes.
@ -1874,7 +1875,7 @@ Variable(
dimensions=[3],
defaultval=0.0,
mnemonics="TARGET POLarization",
text="""
text=r"""
Target value of the polarization in cartesian coordinates and in C/m$^2$. See [[anaddb:polflag]].
""",
),
@ -1887,7 +1888,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Technique for ELectron-PHonon INTegration",
text="""
text=r"""
Flag controlling the Fermi surface integration technique used for electron-phonon quantities.
* 0 = tetrahedron method (no adjustable parameter)
@ -1904,7 +1905,7 @@ Variable(
dimensions="scalar",
defaultval=100.0,
mnemonics="TEMPERature INCrease",
text="""
text=r"""
Increment of the temperature in Kelvin, for thermodynamical and el-phon
transport properties. See the associated [[anaddb:tempermin]] and
[[anaddb:ntemper]] variables. The default temperature grid goes from 100K to
@ -1923,7 +1924,7 @@ Variable(
dimensions="scalar",
defaultval=100.0,
mnemonics="TEMPERature MINimum",
text="""
text=r"""
Lowest temperature (Kelvin) at which the thermodynamical quantities have to be
evaluated. Cannot be zero when [[anaddb:thmflag]] is 1.
@ -1946,7 +1947,7 @@ Variable(
mnemonics="THERMALized SUPERCELL lattice vectors",
characteristics=['[[DEVELOP]]'],
commentdefault="do not calculate any thermalized supercells",
text="""
text=r"""
Thermal_supercell defines the real space supercell in which a thermalized
atomic configuration should be produced, following the prescription of
[[cite:Zacharias2016]]. The displacements are chosen
@ -1974,7 +1975,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="THerMal FLAG",
text="""
text=r"""
Flag controlling the calculation of thermal quantities.
* When **thmflag** == 1, the code will compute, using the histogram method:
@ -2007,7 +2008,7 @@ Variable(
dimensions="scalar",
defaultval=0.05,
mnemonics="THerModynamic TOLerance",
text="""
text=r"""
The relative tolerance on the thermodynamical functions This number will
determine when the series of channel widths with which the DOS is calculated
can be stopped, i.e. the mean of the relative change going from one grid to
@ -2023,7 +2024,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USE K-grid FINEr than the coarse k-grid",
text="""
text=r"""
When set, [[anaddb:kptrlatt_fine]] is suggested to be given. For the present
version, both eigenvalues (denser grid GKK, obtained from mrggkk with only the
GS WFK file) and electronic velocities(GKK files from DDK calculation) are
@ -2039,7 +2040,7 @@ Variable(
dimensions=[2],
defaultval="2*0.0d0",
mnemonics="Speed of Sound Q-radius, TOLerance KiloMeter/Second",
text="""
text=r"""
This variable activates the calculation of the speed of sound (requires
[[anaddb:ifcflag]] = 1). The first entry of the array defines the radius of
the small sphere around the Gamma point (Bohr$^{-1}$). The second entry gives the

193
abimkdocs/variables_multibinit.py
View File

@ -4,9 +4,10 @@ from __future__ import print_function, division, unicode_literals, absolute_impo
executable = "multibinit"
from abimkdocs.variables import ValueWithUnit, MultipleValue, Range
#from abipy.abio.abivar_database.variables import ValueWithUnit, MultipleValue, Range, ValueWithConditions
ValueWithConditions = dict
Variable=dict
variables = [
Variable(
abivarname="dipdip@multibinit",
@ -15,8 +16,8 @@ Variable(
topics=['LatticeModel_basic'],
dimensions="scalar",
defaultval=1,
mnemonics="DIPole-DIPole interaction",
text="""
mnemonics="DIPole-DIPole interaction",
text=r"""
* 0 --> Do not recompute the dipole-dipole interaction.
* 1 --> Recompute the dipole-dipole interaction based on ewald summation .
""",
@ -29,8 +30,8 @@ Variable(
topics=['LatticeModel_expert'],
dimensions="scalar",
defaultval=0,
mnemonics="DIPole-DIPole PRinT",
text="""
mnemonics="DIPole-DIPole PRinT",
text=r"""
* 1 --> Print the dipole-dipole interaction into the XML.
* 0 --> Do not print the dipole-dipole interaction into the XML.
""",
@ -43,8 +44,8 @@ Variable(
topics=['LatticeModel_expert'],
dimensions=[3],
defaultval=0,
mnemonics="Dipole-Dipole interaction",
text="""
mnemonics="Dipole-Dipole interaction",
text=r"""
Depending of the cases, the range of the dipole-dipole interaction will be parameted by:
* dipdip_range if superior to ncell and superior to short-range interaction
@ -54,7 +55,7 @@ Depending of the cases, the range of the dipole-dipole interaction will be param
For example:
* if dipdip_range = 2 2 2 and the short range interaction if 3 3 3, the dipdip interaction will be set on 3 3 3
* if ncell = 15 15 15 and the dipdip_range is 6 6 6, the dipdip interaction will be set on 15 15 15
""",
),
@ -69,7 +70,7 @@ Variable(
defaultval=0.0,
mnemonics="Energy of the refences structure",
characteristics=['[[ENERGY]]'],
text="""
text=r"""
Set the energy of the reference structure (from the DFT calculation)
if the energy of the reference is not specified in the DDB,
(for example if the DDB file of the ground states is not merged),
@ -85,7 +86,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of anharmonic COEFFicients",
text="""
text=r"""
Set the number of anharmonic coefficients in the model. This number have to be in agreement with the number of coefficients present in the XML file.
If ncoeff /= 0, [[multibinit:coefficients]] have to be present in the input files
@ -100,12 +101,12 @@ Variable(
dimensions=['[[multibinit:ncoeff]]'],
defaultval=0.0,
mnemonics="values of the COEFFICIENTS",
text="""
text=r"""
Set the values of the coefficients present in the XML file
""",
),
Variable(
abivarname="ngqpt@multibinit",
varset="multibinit",
@ -114,7 +115,7 @@ Variable(
dimensions=[3],
defaultval="3*1",
mnemonics="Number of Grids points for Q PoinTs",
text="""
text=r"""
The Monkhorst-Pack grid linear dimensions, for the DDB (coarse grid).
""",
),
@ -127,7 +128,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of Q SHiFTs",
text="""
text=r"""
The number of vector shifts of the simple Monkhorst and Pack grid, needed to
generate the coarse grid of q points (for the series of fine grids, the number
of shifts it is always taken to be 1). Usually, put it to 1. Use 2 if BCC
@ -135,7 +136,7 @@ sampling (Warning: not BCC lattice, BCC *sampling*), and 4 for FCC sampling
(Warning: not FCC lattice, FCC *sampling*).
""",
),
Variable(
abivarname="prt_model@multibinit",
varset="multibinit",
@ -144,7 +145,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Effective potential XML output",
text="""
text=r"""
* 0 --> do nothing (Default).
* 1 --> Generate the XML file with:
@ -174,10 +175,10 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT anharmonic COEFFficients",
text="""
text=r"""
* 0 --> do not active the fit process
* 1 --> Activate the fit process. This option will first generate a set of coefficients if [[multibinit:fit_generateCoeff]] is set to one. This generation is mainly parametrized by [[multibinit:fit_rangePower]] and [[multibinit:fit_cutoff]]. You can also provided a list of coefficients with the model_anharmonic.MXL (see [[help:multibinit]]). Then the fit process will select the coefficients one by one up to [[multibinit:fit_ncoeff]] (see this [[cite:Escorihuela-Sayalero2017|paper]] for the details of the procedure).
* 1 --> Activate the fit process. This option will first generate a set of coefficients if [[multibinit:fit_generateCoeff]] is set to one. This generation is mainly parametrized by [[multibinit:fit_rangePower]] and [[multibinit:fit_cutoff]]. You can also provided a list of coefficients with the model_anharmonic.MXL (see [[help:multibinit]]). Then the fit process will select the coefficients one by one up to [[multibinit:fit_ncoeff]] (see this [[cite:Escorihuela-Sayalero2017|paper]] for the details of the procedure).
* -1 --> **only for developers**, print the files for the scripts
""",
@ -191,7 +192,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT Number of COEFFicients",
text="""
text=r"""
Give the number of anharmonic coefficients to add in the model during the fit process
""",
),
@ -204,7 +205,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="FIT GENERATE anharmonic COEFFicient ",
text="""
text=r"""
Flag to activate the generation of the anharmonic coefficient for the fit process
**Related variables:** The power range of the coefficients ([[multibinit:fit_rangePower]]), the cut off of the interactions ([[multibinit:fit_cutoff]]), the flag to add ahnarmonic strain ([[multibinit:fit_anhaStrain]]), the flag to add phonon strain coupling ([[multibinit:fit_SPCoupling]])
@ -219,7 +220,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT INITIALIZE DATA for the fit",
text="""
text=r"""
Flag to de/activate the precomputing and storage of all the data for the fit, it will reduce the computation time but increase a lot the memory...
""",
),
@ -232,7 +233,7 @@ Variable(
dimensions=[2],
defaultval="3 4",
mnemonics="FIT RANGE POWER for the coefficients",
text="""
text=r"""
Set the range of the powers for the anharmonic coefficients
""",
),
@ -245,11 +246,11 @@ Variable(
dimensions="scalar",
defaultval="Unit cell",
mnemonics="FIT CUT-OFF of the anharmonic phonon interaction",
text="""
text=r"""
Cut-off for the anharmonic phonon interaction (in Bohr)
""",
),
Variable(
abivarname="fit_anhaStrain@multibinit",
varset="multibinit",
@ -258,7 +259,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT ANHARmonic STRAIN coefficients",
text="""
text=r"""
Flag to activate the anharmonic strain. This option will add coefficients like (eta^4)
""",
),
@ -271,7 +272,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="FIT anharmonic Strain-Phonon COUPLING coefficients",
text="""
text=r"""
Flag to activate the strain phonon coupling. This option will add coefficients like (Sr-Ti)^1 (eta^4)
""",
),
@ -285,8 +286,8 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT TOLerance on Mean Standard Deviation of the Energy",
text="""
Tolerance of the fit based on the Mean Standard Deviation of the Energy in (meV/atm)
text=r"""
Tolerance of the fit based on the Mean Standard Deviation of the Energy in (meV/atm)
""",
),
@ -298,8 +299,8 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT TOLerance on Mean Standard Deviation of the Stresses",
text="""
Tolerance of the fit based on the Mean Standard Deviation of the Stresses in (eV^2/A^2)
text=r"""
Tolerance of the fit based on the Mean Standard Deviation of the Stresses in (eV^2/A^2)
""",
),
@ -311,7 +312,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT TOLerance on Mean Standard Deviation of the Forces",
text="""
text=r"""
Tolerance of the fit based on the Mean Standard Deviation of the Forces (eV^2/A^2)
""",
),
@ -324,7 +325,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT TOLerance on Mean Standard Deviation of the Forces and Stresses",
text="""
text=r"""
Tolerance of the fit based on the Mean Standard Deviation of the Forces and Sressses (eV^2/A^2)
""",
),
@ -337,14 +338,14 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT Number of FIXed COEFFicients",
text="""
Number of imposed coefficients during the fit process for the model:
text=r"""
Number of imposed coefficients during the fit process for the model:
* -1 --> fix all the coefficients
* 0 --> do not fix coefficients
* 0 --> do not fix coefficients
* n --> fix n coefficients (requires [[multibinit:fit_fixcoeff]] input variable)
* n --> fix n coefficients (requires [[multibinit:fit_fixcoeff]] input variable)
""",
),
@ -356,8 +357,8 @@ Variable(
dimensions=['[[multibinit:fit_nfixcoeff]]'],
defaultval=0,
mnemonics="FIT FIXed COEFFicients",
text="""
Indexes of the imposed coefficients during the fit process for the model:
text=r"""
Indexes of the imposed coefficients during the fit process for the model:
""",
),
@ -370,12 +371,12 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT Number of BANed COEFFicients",
text="""
Number of imposed coefficients during the fit process of the model:
text=r"""
Number of imposed coefficients during the fit process of the model:
* 0 --> do not ban coefficients
* 0 --> do not ban coefficients
* n --> ban n coefficients (requires [[multibinit:fit_bancoeff]] input variable)
* n --> ban n coefficients (requires [[multibinit:fit_bancoeff]] input variable)
""",
),
@ -387,7 +388,7 @@ Variable(
dimensions=['[[multibinit:fit_nbancoeff]]'],
defaultval=0,
mnemonics="FIT BANed COEFFicients",
text="""
text=r"""
Indexes of the banned coefficients during the fit process of the model
""",
),
@ -400,8 +401,8 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FIT Training Set OPTION",
text="""
* 0 --> the Training is hist from ABINIT
text=r"""
* 0 --> the Training is hist from ABINIT
* 1 --> the Training contains -1 * stress (usualy output from VASP)
""",
@ -415,19 +416,19 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="BOUND COEFFicient",
text="""
text=r"""
Flag to activate the bound process:
* 0 --> Do not activate the bound process
* 0 --> Do not activate the bound process
* 1 --> This option will generate all the possible combinaisons of coefficients from 1 to [[multibinit:bound_maxCoeff]]. Some constrains are imposed during the generation and the fit of the coefficients, they have to be positive and with even power. Finaly, the code will try all the possible combinaisons and try to find a bounded model.
* 2 --> **new version** This option will generate a set of coefficients with a power range defined by [[multibinit:bound_rangePower]] and keep only the coefficients with even power. Then the procedure is similar to the fit process with the constrains to only keep positive coefficients. The bound process will select the coefficients one by one up to [[multibinit:bound_maxCoeff]] and try if the model is bound at each step of the process.
* 2 --> **new version** This option will generate a set of coefficients with a power range defined by [[multibinit:bound_rangePower]] and keep only the coefficients with even power. Then the procedure is similar to the fit process with the constrains to only keep positive coefficients. The bound process will select the coefficients one by one up to [[multibinit:bound_maxCoeff]] and try if the model is bound at each step of the process.
**Related variables:** The number of maximum additional coefficient in the polynome ([[multibinit:bound_maxCoeff]]), the power range for the additional coefficients ([[multibinit:bound_rangePower]]), the cut off of the additional interactions ([[multibinit:bound_cutoff]])
""",
),
Variable(
abivarname="bound_maxCoeff@multibinit",
varset="multibinit",
@ -436,7 +437,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="BOUND MAX COEFFicient",
text="""
text=r"""
Number of maximum additional coefficients for the bound process
""",
),
@ -449,7 +450,7 @@ Variable(
dimensions=[2],
defaultval="6,6",
mnemonics="BOUND RANGE POWER",
text="""
text=r"""
Range of the power for the additional coefficients in the bound process
""",
),
@ -462,7 +463,7 @@ Variable(
dimensions="scalar",
defaultval="1 unit cell",
mnemonics="BOUND CUT OFF",
text="""
text=r"""
Cut-off for the anharmonic phonon interaction during the bound process (in Bohr)
""",
),
@ -476,7 +477,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="BOUND ANHArmonic STRAIN coefficients",
text="""
text=r"""
Flag to activate the anharmonic strain. When the bound process will generate the possible coefficients for the fit, if this input variable is set to 1, the generator will consider coefficients like eta^4
""",
),
@ -489,7 +490,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="BOUND Strain Phonon COUPLING coefficients",
text="""
text=r"""
Flag to activate the strain phonon coupling. When the bound process will generate the possible coefficients for the fit, if this input variable is set to 1, the generator will consider coefficients like (Sr-Ti)^2 eta^2
""",
),
@ -502,7 +503,7 @@ Variable(
dimensions=[3],
defaultval="6,6,6",
mnemonics="BOUND superCELL size for the molecular dynamics",
text="""
text=r"""
When the process will try a given model, this input variable is used to set the size of the supercell for the molecular dynamics
""",
),
@ -515,7 +516,7 @@ Variable(
dimensions="scalar",
defaultval=500,
mnemonics="BOUND TEMPerature for the molecular dynamics (in Kelvin)",
text="""
text=r"""
When the process will try a given model, this input variable is used to set the temperature for the molecular dynamics
""",
),
@ -528,7 +529,7 @@ Variable(
dimensions="scalar",
defaultval=1000,
mnemonics="BOUND number of STEP for the molecular dynamics",
text="""
text=r"""
When the process will try a given model, this input variable is used to set the maximum number of molecular dynamics steps
""",
),
@ -541,7 +542,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Dynamics option for Multibinit",
text="""
text=r"""
Set the Dynamics option for Multibinit. This option is equivalent to [[abinit:ionmov]]:
* 0 --> do nothing
@ -569,7 +570,7 @@ Variable(
dimensions="scalar",
defaultval=100,
mnemonics="Delta Time for IONs",
text="""
text=r"""
See [[abinit:dtion]]
""",
),
@ -582,7 +583,7 @@ Variable(
dimensions="scalar",
defaultval=200,
mnemonics="Number of TIME step",
text="""
text=r"""
Number of step for the dynamics
""",
),
@ -595,7 +596,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of NOSe masses",
text="""
text=r"""
See [[abinit:nnos]]
""",
),
@ -608,7 +609,7 @@ Variable(
dimensions=['[[abinit:nnos]]'],
defaultval=0,
mnemonics="Q thermostat MASS",
text="""
text=r"""
See [[abinit:qmass]]
""",
),
@ -621,7 +622,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="NetCdf TIME between output of molecular dynamics informations ",
text="""
text=r"""
Set the number of step between output the molecular dynamics informations in the NetCDF file
""",
),
@ -634,7 +635,7 @@ Variable(
dimensions="scalar",
defaultval=325,
mnemonics="molecular dynamics TEMPERATURE (in Kelvin)",
text="""
text=r"""
Give the temperature of the dynamics in Kelvin
""",
),
@ -647,7 +648,7 @@ Variable(
dimensions=[3],
defaultval=[6,6,6],
mnemonics="Number of Cell",
text="""
text=r"""
Give the size of the supercell for the dynamics
""",
),
@ -660,7 +661,7 @@ Variable(
dimensions=[6],
defaultval=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
mnemonics="STRess TARGET",
text="""
text=r"""
See [[abinit:strtarget]]
""",
),
@ -673,7 +674,7 @@ Variable(
dimensions="scalar",
defaultval=10,
mnemonics="Barostat MASS",
text="""
text=r"""
See [[abinit:bmass]]
""",
),
@ -686,7 +687,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="OPTimize the CELL shape and dimensions",
text="""
text=r"""
See [[abinit:optcell]]
""",
),
@ -699,7 +700,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="RESTART from (X,F) history",
text="""
text=r"""
See [[abinit:restartxf]]
""",
),
@ -712,7 +713,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN CALCulate CORRELATION OBServables",
text="""
text=r"""
Flag to calculate spin correlation function based observables.
* 0 --> do not calculate.
@ -730,7 +731,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN CALCulate TRAJectory based OBServables",
text="""
text=r"""
Flag to calculate spin trajectory based observables. (Nothing included yet.)
* 0 --> do not calculate.
@ -748,7 +749,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN CALCulate THERMO dynamics OBServables",
text="""
text=r"""
Flag to calculate spin thermo dynamics observables,
including the specific heat, magnetic susceptibility, Binder U4 value.
@ -767,7 +768,7 @@ Variable(
dimensions="scalar",
defaultval=-1.0,
mnemonics="SPIN gilbert DAMPING factor",
text="""
text=r"""
Gilbert damping factor in LLG equation for spin dynamics.
* negative value --> use damping factor from spin xml file.
@ -784,7 +785,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN DIPole DIPole interaction",
text="""
text=r"""
* 0 --> Switch off spin dipole-dipole interaction.
* 1 --> Switch on spin dipole-dipole interaction.
@ -800,10 +801,10 @@ Variable(
dimensions="scalar",
defaultval=100,
mnemonics="SPIN Delta Time",
text="""
Time step for spin dynamics. Default value is 100.
text=r"""
Time step for spin dynamics. Default value is 100.
Default unit is atomic unit (2.419e-17 s).
S, Sec or Second can be appended as unit. (e.g. 1e-16 Sec).
S, Sec or Second can be appended as unit. (e.g. 1e-16 Sec).
""",
),
@ -816,7 +817,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN DYNAMICS",
text="""
text=r"""
Flag to run spin dynamics.
* 0 --> Do not run spin dynamics.
@ -833,10 +834,10 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="SPIN INITial STATE",
text="""
text=r"""
Flag to initialize spin state. (only option 1 and 2 are implemented.)
* 0 --> Read from spinhist netcdf file.
* 0 --> Read from spinhist netcdf file.
* 1 --> Random spin state using uniform random numbers.
@ -844,7 +845,7 @@ Flag to initialize spin state. (only option 1 and 2 are implemented.)
* 3 --> State with q-vector using [[multibinit:spin_qpoint]]
* 4 --> Random spin state with temperature of [[multibinit:spin_temperature]]
* 4 --> Random spin state with temperature of [[multibinit:spin_temperature]]
""",
),
@ -857,7 +858,7 @@ Variable(
dimensions=[3],
defaultval=[0,0,0],
mnemonics="SPIN Magnetic Field",
text="""
text=r"""
External magnetic field. Unit: Tesla.
""",
),
@ -871,7 +872,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN NetCdf write per number of TIME steps",
text="""
text=r"""
Write spin into netcdf file in every spin_nctime of spin dynamics time steps.
""",
),
@ -884,7 +885,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN dynamics total Number of TIME steps",
text="""
text=r"""
Total number of spin dynamics time steps.
""",
),
@ -898,7 +899,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN dynamics total Number of TIME steps for PREparing",
text="""
text=r"""
Total number of spin dynamics time steps for preparing the system.
The results of these time step are not written to trajectory spinhist.nc file,
And they are not used for calculating the observables.
@ -913,7 +914,7 @@ Variable(
dimensions=[3],
defaultval=[0,0,0],
mnemonics="SPIN QPOINT",
text="""
text=r"""
Spin wave vector. It is used for getting the total spin. $M_{tot}=\sum_i M_i exp(i q \cdot R_i)$. The unit is the reciprocal lattice vectors of the unitcell.
""",
),
@ -922,12 +923,12 @@ Spin wave vector. It is used for getting the total spin. $M_{tot}=\sum_i M_i exp
Variable(
abivarname="spin_sia_add@multibinit",
varset="multibinit",
vartype="int",
vartype="integer",
topics=['SpinDynamicsMultibinit_basic'],
dimensions="scalar",
defaultval=0,
mnemonics="SPIN Single Ion Anistropy ADD",
text="""
text=r"""
Add single ion anistropy term to the spin model hamiltonian.
with user defined values (see [[multibinit:spin_sia_k1amp]] and [[multibinit:spin_sia_k1dir]].
@ -950,7 +951,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="SPIN Single Ion Anistropy K1 AMPtitude",
text="""
text=r"""
User defined amplitude of single ion anistropy. Only used when [[multibinit:spin_sia_add]] is not 0.
The direction is defined with [[multibinit:spin_sia_k1dir]].
Default value: 0.0.
@ -963,10 +964,10 @@ Variable(
varset="multibinit",
vartype="real",
topics=['SpinDynamicsMultibinit_basic'],
dimensions="[3]",
dimensions=[3],
defaultval=[0.0,0.0,1.0],
mnemonics="SPIN Single Ion Anistropy K1 DIRection",
text="""
text=r"""
User defined direction of single ion anistropy. Only used when [[multibinit:spin_sia_add]] is not 0.
It will be automatically normalized to 1.0. The amplitude is defined with [[multibinit:spin_sia_k1amp]].
Default value: [0.0, 0.0,1.0].
@ -982,7 +983,7 @@ Variable(
dimensions="scalar",
defaultval=325,
mnemonics="SPIN TEMPERATURE",
text="""
text=r"""
Temperature of spin for spin dynamics. Unit: Kelvin.
Default value: 325.
""",
@ -997,7 +998,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN VARiable TEMPERATURE",
text="""
text=r"""
Switch for variable temperature calculation. 0: off. 1: on.
If switched on, a series of spin dynamics calculation with temperatures from
[[multibinit:spin_temperature_start]] to [[multibinit:spin_temperature_end]],
@ -1015,7 +1016,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="SPIN TEMPERATURE START",
text="""
text=r"""
Start point of variable temperature spin dynamcis calculation (see [[multibinit:spin_var_temperature]]) in spin dynamics calculation.
""",
),
@ -1028,7 +1029,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="SPIN TEMPERATURE END",
text="""
text=r"""
End point of variable temperature spin dynamics calculation (see [[multibinit:spin_var_temperature]]) in spin dynamics calculation.
""",
),
@ -1041,7 +1042,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPIN TEMPERATURE Number of STEPs",
text="""
text=r"""
Number of steps in the variable temperature spin dynamics calculation (see [[multibinit:spin_var_temperature]]) in spin dynamics calculation.
""",
),

25
abimkdocs/variables_optic.py
View File

@ -4,9 +4,10 @@ from __future__ import print_function, division, unicode_literals, absolute_impo
executable = "optic"
from abimkdocs.variables import ValueWithUnit, MultipleValue, Range
#from abipy.abio.abivar_database.variables import ValueWithUnit, MultipleValue, Range, ValueWithConditions
ValueWithConditions = dict
Variable=dict
variables = [
Variable(
abivarname="broadening@optic",
@ -16,7 +17,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-3 Ha",
mnemonics="BROADENING",
text="""
text=r"""
This parameter applies a broadening to the spectrum and is used to avoid
divergences in the sum-over-states approach.
The sum-over-states approach to the linear and nonlinear susceptibilities
@ -42,7 +43,7 @@ Variable(
dimensions="scalar",
mnemonics="DDK FILE",
commentdefault="no default",
text="""
text=r"""
This parameter specifies the name of the file containing the matrix elements of the
$d/dk$ operator in direction X, as the string ddkfile_X. This file should have been
produced by a preparatory Abinit run.
@ -60,7 +61,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-3 Ha",
mnemonics="Delta OMEGA",
text="""
text=r"""
This parameter species the step size $\Delta\omega$ for the grid over which the
optic utility computes the susceptibilities. The maximum energy is set by the
companion paramter [[optic:maxomega]]. The susceptibilities are thus computed at
@ -78,7 +79,7 @@ Variable(
dimensions=[['num_lin_comp']],
defaultval=0,
mnemonics="LINear COMPonents",
text="""
text=r"""
This parameter specifies the directions of the [[optic:num_lin_comp]] requested components
of the dielectric tensor. The components are specified in
cartesian coordinates, where 1, 2, and 3 represent x, y, and z respectively. For
@ -96,7 +97,7 @@ Variable(
dimensions="scalar",
defaultval="1 Ha",
mnemonics="MAXimum value of OMEGA",
text="""
text=r"""
This parameter species the maximum energy for the grid over which the
optic utility computes the susceptibilities. The grid step size is set by the
companion paramter [[optic:domega]]. The susceptibilities are thus computed at
@ -114,7 +115,7 @@ Variable(
dimensions=[['num_nonlin_comp']],
defaultval=0,
mnemonics="NON-LINear COMPonents",
text="""
text=r"""
This parameter specifies the directions of the [[optic:num_nonlin_comp]] requested components
of the second-order nonlinear dielectric tensor. The components are specified in
cartesian coordinates, where 1, 2, and 3 represent x, y, and z respectively. For
@ -132,7 +133,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="NUMber of LINear COMPonents",
text="""
text=r"""
This parameter species how many components (out of 9 possible)
of the linear optical dielectric tensor to calculate.
Some of these may be either equal to each other, or zero, depending upon the
@ -150,7 +151,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="NUMber of NON-LINear COMPonents",
text="""
text=r"""
This parameter species how many components (out of 27 possible)
of the second-order nonlinear optical dielectric tensor to calculate.
Some of these may be either equal to each other, or zero, depending upon the
@ -169,7 +170,7 @@ Variable(
defaultval=0.0,
mnemonics="SCISSOR operator",
commentdefault="in Ha",
text="""
text=r"""
This parameter provides a fixed shift to all the conduction bands. As
LDA/GGA are known to underestimate the band-gap by a significant amount in
some cases, in order to obtain a reasonable optical spectrum and make a realistic
@ -189,7 +190,7 @@ Variable(
dimensions="scalar",
defaultval="1.d-3 Ha",
mnemonics="TOLERANCE",
text="""
text=r"""
This parameter sets a scale for discarding small energy denominators.
When energy denominators are smaller than **tolerance** , the term is discarded from the sum.
See also [[optic:broadening]].
@ -204,7 +205,7 @@ Variable(
dimensions="scalar",
mnemonics="WaveFunction K FILE",
commentdefault="no default",
text="""
text=r"""
This parameter species the name of the ground state wavefunction file, which
should have been produced in a preparatory Abinit run. It should include both
the valence and conduction states to be used in the optic calculation

4
abimkdocs_tests/test_variables.py
View File

@ -189,8 +189,8 @@ class VariablesTest(AbimkdocsTest):
# TODO: should parse chkvars and
black_list = set([
"atompaw", "cut3d", "multibinit", "fftprof", "conducti", "mrgscr",
"mrgddb", "mrggkk", "mrgdv", "band2eps", "ujdet", "fold2Bloch", "macroave",
"atompaw", "cut3d", "multibinit", "fftprof", "conducti", "mrgscr", "tdep",
"mrgddb", "mrggkk", "mrgdv", "band2eps", "ujdet", "fold2Bloch", "macroave", "testtransposer",
])
for test in tests:
if test.executable in black_list: continue

3
mksite.py
View File

@ -5,11 +5,14 @@ from __future__ import print_function, division, unicode_literals, absolute_impo
import sys
import os
import warnings
import mkdocs
import mkdocs.__main__
if sys.version_info < (3, 6):
warnings.warn("Python >= 3.6 is STRONGLY recommended when building the Abinit documentation\n" * 20)
#if sys.mkdocs.__version__
# We don't install with setup.py hence we have to add the directory [...]/abinit/tests to $PYTHONPATH
pack_dir = os.path.dirname(os.path.abspath(__file__))
sys.path.insert(0, pack_dir)