diff --git a/abimkdocs/variables.py b/abimkdocs/variables.py
index b9156e3228..e51acf5fa7 100644
--- a/abimkdocs/variables.py
+++ b/abimkdocs/variables.py
@@ -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))
diff --git a/abimkdocs/variables_abinit.py b/abimkdocs/variables_abinit.py
index 1a9761f95a..31cfaf4326 100644
--- a/abimkdocs/variables_abinit.py
+++ b/abimkdocs/variables_abinit.py
@@ -4,8 +4,9 @@ from __future__ import print_function, division, unicode_literals, absolute_impo
executable = "abinit"
from abimkdocs.variables import ValueWithUnit, MultipleValue, Range, ValueWithConditions
+#from abipy.abio.abivar_database.variables import ValueWithUnit, MultipleValue, Range, ValueWithConditions
+Variable = dict
-Variable=dict
variables = [
Variable(
abivarname="accuracy",
@@ -15,7 +16,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="ACCURACY",
- text="""
+ text=r"""
Allows to tune the accuracy of a calculation by setting automatically the
variables according to the following table:
@@ -62,7 +63,7 @@ Variable(
mnemonics="CELL lattice vector scaling",
characteristics=['[[EVOLVING]]', '[[LENGTH]]'],
commentdims="represented internally as acell(3,[[nimage]])",
- text="""
+ text=r"""
Gives the length scales by which dimensionless primitive translations (in
[[rprim]]) are to be multiplied. By default, given in Bohr atomic units (1
Bohr=0.5291772108 Angstroms), although Angstrom can be specified, if
@@ -86,7 +87,7 @@ Variable(
defaultval=0,
mnemonics="ADiabatic Path-Integral Molecular Dynamics",
requires="[[imgmov]] == 9 or [[imgmov]] == 13",
- text="""
+ text=r"""
Controls whether adiabatic Path-Integral Molecular Dynamics is performed or not.
The corresponding adiabaticity parameter is given by [[adpimd_gamma]].
@@ -110,7 +111,7 @@ Variable(
defaultval=1,
mnemonics="ADiabatic Path-Integral Molecular Dynamics: GAMMA factor",
requires="[[adpimd]] == 1 and [[imgmov]] in [9,13]",
- text="""
+ text=r"""
Adiabaticity parameter to be used in adiabatic Path-Integral Molecular Dynamics.
NOT YET USABLE
""",
@@ -124,7 +125,7 @@ Variable(
dimensions=['[[ntypalch]]'],
defaultval=MultipleValue(number='[[ntypalch]]', value=1),
mnemonics="ALGorithm for generating ALCHemical pseudopotentials",
- text="""
+ text=r"""
Used for the generation of alchemical pseudopotentials, that is, when
[[ntypalch]] is non-zero.
@@ -160,7 +161,7 @@ Variable(
mnemonics="Atomic Mass Units",
characteristics=['[[EVOLVING]]'],
commentdefault="provided by a database of atomic masses.",
- text="""
+ text=r"""
Gives the masses in atomic mass units for each kind of atom in the input cell. These
masses are used in performing molecular dynamical atomic motion if
[[ionmov]] = 1, 6, 7 or 8. They are also used in phonon calculations during the
@@ -199,7 +200,7 @@ Variable(
mnemonics="ANGles in DEGrees",
characteristics=['[[INPUT_ONLY]]'],
commentdefault="deduced from '[[rprim]]'",
- text="""
+ text=r"""
Gives the angles between directions of primitive vectors of the unit cell (in
degrees), as an alternative to the input array [[rprim]]. Will be used to set
up [[rprim]], that, together with the array [[acell]], will be used to define
@@ -237,7 +238,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Acoustic Sum Rule",
- text="""
+ text=r"""
Govern the imposition of the Acoustic Sum Rule (ASR) in phonon calculations.
Same meaning as the corresponding anaddb variable.
""",
@@ -253,7 +254,7 @@ Variable(
mnemonics="ATomic potential (V) energy SHIFTs",
characteristics=['[[DEVELOP]]'],
requires="[[usepawu]] /= 0 and [[natvshift]] in [5,7]",
- text="""
+ text=r"""
Defines for each atom and each spin channel (at present, can only be used with
[[nsppol]] = 1 or 2, like the +U scheme), a possible potential shift, for the d
(with [[lpawu]] = 2, [[natvshift]] = 5), or f states (with [[lpawu]] = 3,
@@ -279,7 +280,7 @@ Variable(
defaultval=0,
mnemonics="AUTOmatisation of the PARALlelism",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
This input variable is used only when running ABINIT in parallel and for Ground-State calculations.
It controls the automatic determination of parameters related to parallel work
distribution (if not imposed in input file). Given a total number of
@@ -329,7 +330,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="AUxiliary XC functional for hybrid functional, IXC number",
- text="""
+ text=r"""
Specification of an auxiliary exchange-correlation functional, thanks to its
[[ixc]] value, to possibly replace the heavy evaluation of an hybrid
functional at specific occasions, e.g. when the Fock operator is frozen during
@@ -349,7 +350,7 @@ Variable(
dimensions="scalar",
defaultval=1.0,
mnemonics="AUxiliary XC functional for hybrid functional- SCALing factor",
- text="""
+ text=r"""
Possible scaling factor for the auxiliary exchange-correlation functional
defined by [[auxc_ixc]] that has the goal to replace the Fock operator or
hybrid functional when [[fockoptmix]] == 11.
@@ -434,7 +435,7 @@ Variable(
defaultval=MultipleValue(number=4, value=0),
mnemonics="BanD limits for BERRY phase",
requires="[[berryopt]] in [1, 2, 3] and [[nberry]] > 0",
- text="""
+ text=r"""
Give the lower band and the upper band of the set of bands for which the Berry
phase must be computed. Irrelevant if [[nberry]] is not positive. When
[[nsppol]] is 1 (no spin-polarisation), only the two first numbers, giving the
@@ -461,7 +462,7 @@ Variable(
defaultval=-1,
mnemonics="BanD for second-order EIGenvalues from Response-Function",
requires="[[ieig2rf]] in [1,2,3,4,5]",
- text="""
+ text=r"""
The variable [[bdeigrf]] is the maximum number of bands for which the second-
order eigenvalues must be calculated: the full number of bands is still used
@@ -480,7 +481,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0),
mnemonics="BanDs for GW calculation",
requires="[[optdriver]] in [4, 7]",
- text="""
+ text=r"""
For each k-point with number `ikptgw` in the range (1:[[nkptgw]]) and each spin
index `isppol`, [[bdgw]](1,`ikptgw`,`isppol`) is the number of the lowest band for
which the self-energy computation must be done.
@@ -583,7 +584,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="BERRY SAVe",
- text="""
+ text=r"""
* 0 --> for finite electric field calculation ([[berryopt]] = 4/14),
the polarization branch will be chosen on each iteration from (-pi, pi).
For finite electric displacement field calculation([[berryopt]] = 6/7/16/17),
@@ -606,7 +607,7 @@ Variable(
defaultval=1,
mnemonics="BERRY phase: multiple STEP",
requires="0 > [[berryopt]]",
- text="""
+ text=r"""
If [[berryopt]] is negative, this variable is used to compute berry phases
using multiple discrete steps, in order to accelerate convergence. The single-
step berry phase is the standard calculation using strings of k-points based
@@ -631,7 +632,7 @@ Variable(
dimensions=[3],
defaultval=MultipleValue(number=3, value=0.0),
mnemonics="finite B FIELD calculation",
- text="""
+ text=r"""
Perform finite magnetic field calculation.
!!! important
@@ -647,7 +648,7 @@ Variable(
dimensions="scalar",
defaultval=10,
mnemonics="Barostat MASS",
- text="""
+ text=r"""
bmass is the mass of the barostat when [[ionmov]] = 13 (constant pressure molecular dynamics)
""",
),
@@ -660,7 +661,7 @@ Variable(
dimensions=[3],
defaultval=[0.5, 0.5, 0.5],
mnemonics="BOX CENTER",
- text="""
+ text=r"""
Defines the center of the box, in reduced coordinates. At present, this
information is only used in the case of Time-Dependent DFT computation of the
oscillator strength. One must take [[boxcenter]] such as to be roughly the center
@@ -678,7 +679,7 @@ Variable(
dimensions="scalar",
defaultval=2.0,
mnemonics="BOX CUT-off MINimum",
- text="""
+ text=r"""
The box cut-off ratio is the ratio between the wavefunction plane wave sphere
radius, and the radius of the sphere that can be inserted in the FFT box, in reciprocal space.
@@ -700,7 +701,7 @@ Variable(
defaultval=0,
mnemonics="BRaVais LaTTice type",
requires="[[spgroup]] != 0",
- text="""
+ text=r"""
Set the type of Bravais lattice. The cell defined by [[acell]] and [[rprim]]
or [[angdeg]] should be the CONVENTIONAL cell.
@@ -745,7 +746,7 @@ Variable(
defaultval=2,
mnemonics="Bethe-Salpeter ALGORITHM",
requires="[[optdriver]] == 99",
- text="""
+ text=r"""
This input variable defines the algorithm employed to calculate the macroscopic dielectric function.
Possible values are in [1, 2, 3]:
@@ -854,7 +855,7 @@ Variable(
defaultval=["-inf", "inf"],
mnemonics="Bethe-Salpeter Electron-Hole CUTOFF",
requires="[[optdriver]] == 99",
- text="""
+ text=r"""
Used to define a cutoff in the e-h basis set. Only those transitions
whose energy is between bs_eh_cutoff(1) and bs_eh_cutoff(2) will be considered
in the construction of the e-h Hamiltonian.
@@ -870,7 +871,7 @@ Variable(
defaultval=1,
mnemonics="Bethe-Salpeter EXCHANGE TERM",
requires="[[optdriver]] == 99",
- text="""
+ text=r"""
* 0 --> The exchange term is not calculated. This is equivalent to neglecting
local field effects in the macroscopic dielectric function.
* 1 --> The exchange term is calculated and added to the excitonic Hamiltonian.
@@ -887,7 +888,7 @@ Variable(
mnemonics="Bethe-Salpeter FREQuency MESH",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 99",
- text="""
+ text=r"""
**bs_freq_mesh(1)** defines the first frequency for the calculation of the macroscopic dielectric function.
**bs_freq_mesh(2)** gives the last frequency for the calculation of the
@@ -928,7 +929,7 @@ Variable(
defaultval=100,
mnemonics="Bethe-Salpeter HAYDOCK Number of ITERations",
requires="[[optdriver]] == 99 and [[bs_algorithm]] == 2",
- text="""
+ text=r"""
**bs_haydock_niter** defines the maximum number of iterations used to
calculate the macroscopic dielectric function.
The iterative algorithm stops when the difference between two consecutive
@@ -945,7 +946,7 @@ Variable(
defaultval=[0.02, 0],
mnemonics="Bethe-Salpeter HAYDOCK TOLerance",
requires="[[optdriver]] == 99 and [[bs_algorithm]] == 2",
- text="""
+ text=r"""
Defines the convergence criterion for the Haydock iterative method.
The iterative algorithm stops when the difference between two consecutive
evaluations of the macroscopic dielectric function is less than **bs_haydock_tol(1)**.
@@ -971,7 +972,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="Bethe-Salpeter INTERPolation K-point MULTiplication factors",
requires="[[bs_interp_mode]] > 0 and [[bs_algorithm]] == 2 and [[bs_coupling]] == 0",
- text="""
+ text=r"""
**bs_interp_kmult** defines the number of divisions used to generate the dense mesh in the interpolation.
[[ngkpt]] of the dense mesh = **bs_interp_kmult(:)** * [[ngkpt]] of the coarse mesh.
""",
@@ -986,7 +987,7 @@ Variable(
defaultval=1.0,
mnemonics="Bethe-Salpeter INTERPolation Method3 WIDTH",
requires="[[bs_interp_mode]] == 3 and [[bs_algorithm]] == 2 and [[bs_coupling]] == 0",
- text="""
+ text=r"""
Defines the width of the region where divergence treatment is applied for BSE interpolation
""",
),
@@ -1000,7 +1001,7 @@ Variable(
defaultval=1,
mnemonics="Bethe-Salpeter INTERPolation METHOD",
requires="[[bs_interp_mode]] > 0 and [[bs_algorithm]] == 2 and [[bs_coupling]] == 0",
- text="""
+ text=r"""
*bs_interp_method* selects the interpolation method::
* 0 --> Interpolate using Y. Gillet technique with 8 neighbours (see [[cite:Gillet2016]]).
@@ -1017,7 +1018,7 @@ Variable(
defaultval=0,
mnemonics="Bethe-Salpeter INTERPolation MODE",
requires="[[bs_interp_mode]] > 0 and [[bs_algorithm]] == 2 and [[bs_coupling]] == 0",
- text="""
+ text=r"""
*bs_interp_mode* selects the mode of interpolation:
* 0 --> No interpolation. Standard Bethe-Salpeter computation is performed
@@ -1036,7 +1037,7 @@ Variable(
defaultval=0,
mnemonics="Bethe-Salpeter INTERPolation PREParation",
requires="[[bs_interp_mode]] > 0 and [[bs_algorithm]] == 2 and [[bs_coupling]] == 0",
- text="""
+ text=r"""
*bs_interp_prep* allows one to trigger the preparation of the interpolation with method 2 or method 3.
It generates the decomposition of BSR in a, b, c coefficients used for the interpolation.
""",
@@ -1051,7 +1052,7 @@ Variable(
defaultval=1,
mnemonics="Bethe-Salpeter INTERPolation Rohlfing & Louie NeighBour",
requires="[[bs_interp_mode]] > 0 and [[bs_algorithm]] == 2 and [[bs_interp_method]] == 1 and [[bs_coupling]] == 0",
- text="""
+ text=r"""
Gives the index of the neighbour that is used in the Rohlfing and Louie method ([[cite:Rohlfing2000]])
""",
),
@@ -1065,7 +1066,7 @@ Variable(
defaultval=0,
mnemonics="Bethe-Salpeter Lowest Occupied BAND",
requires="[[optdriver]] == 99",
- text="""
+ text=r"""
This variable defines the index of the lowest occupied band used for the
construction of the electron-hole basis set. For spin polarized calculations,
one must provide two separated indices for spin up and spin down.
@@ -1082,7 +1083,7 @@ Variable(
defaultval=0,
mnemonics="Bethe-Salpeter Number of STATES",
requires="[[optdriver]] == 99 and [[bs_algorithm]] in [2, 3]",
- text="""
+ text=r"""
**bs_nstates** defines the maximum number of excitonic states calculated in
the direct diagonalization of the excitonic matrix or in the conjugate-gradient method.
The number of states should be sufficiently large for a
@@ -1099,7 +1100,7 @@ Variable(
defaultval=0,
mnemonics="BUIT-IN TEST number",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
When [[builtintest]] is non-zero, the input file is a special one, that runs
very quickly, and that is accompanied by a specific analysis by ABINIT, at the
end of the run, against a hard-coded value of total energy (and possibly
@@ -1119,7 +1120,7 @@ Variable(
defaultval=2.0,
mnemonics="BoX CuT-off MINimum for the Double Grid (PAW)",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
The box cut-off ratio is the ratio between the wavefunction plane wave sphere
radius, and the radius of the sphere that can be inserted in the FFT box, in
reciprocal space.
@@ -1147,7 +1148,7 @@ Variable(
defaultval=0,
mnemonics="Contour Deformation CUSTOM IMaginary FReQuencieS",
requires="([[optdriver]] ==3 or [[optdriver]] ==4) and [[gwcalctyp]] in [2,9,12,19,22,29]",
- text="""
+ text=r"""
[[cd_customnimfrqs]] lets the user define the grid points along the imaginary
axis by hand. Set this to the number of frequencies you want. The frequencies
are specified with [[cd_imfrqs]].
@@ -1263,7 +1264,7 @@ Variable(
defaultval=0,
mnemonics="Contour Deformation FULL GRID in complex plane",
requires="[[optdriver]] == 3 and [[gwcalctyp]] in [2, 9, 12, 19, 22, 29]",
- text="""
+ text=r"""
[[cd_full_grid]] enables the calculation of the screening [both chi0 and
epsilon^(-1)] on a grid in the first quadrant of the complex plane. The grid
is determined by the (tensor) product of the grid in real frequency and the
@@ -1293,7 +1294,7 @@ Variable(
mnemonics="Contour Deformation tangent grid HALFWAY FREQuency",
characteristics=['[[ENERGY]]'],
requires="([[optdriver]] == 3 or [[optdriver]] == 4) and [[gwcalctyp]] in [2,9,12,19,22,29]",
- text="""
+ text=r"""
[[cd_halfway_freq]] determines the frequency where half of the number of
points defined in [[nfreqre]] are used up. The tangent transformed grid is
approximately linear up to this point. To be used in conjunction with [[gw_frqre_tangrid]].
@@ -1308,7 +1309,7 @@ Variable(
dimensions=['[[cd_customnimfrqs]]'],
mnemonics="Contour Deformation IMaginary FReQuencieS",
requires="[[optdriver]] == 3 and [[gwcalctyp]] in [2,9,12,19,22,29] and [[cd_customnimfrqs]] != 0",
- text="""
+ text=r"""
[[cd_imfrqs]] specifies the grid points for the imaginary axis. The number of
frequencies is set by the value of [[cd_customnimfrqs]]. For example,
@@ -1337,7 +1338,7 @@ Variable(
mnemonics="Contour Deformation grid MAXimum FREQuency",
characteristics=['[[ENERGY]]'],
requires="([[optdriver]] == 3 or [[optdriver]] == 4) and [[gwcalctyp]] in [2,9,12,19,22,29]",
- text="""
+ text=r"""
[[cd_max_freq]] determines the frequency where all the points defined in
[[nfreqre]] are used up. To be used in conjunction with [[gw_frqre_tangrid]].
""",
@@ -1352,7 +1353,7 @@ Variable(
defaultval=[1, '[[nfreqre]]'],
mnemonics="Contour Deformation grid calculate SUBSET of FREQuencies",
requires="[[optdriver]] == 3 and [[gwcalctyp]] in [2,9,12,19,22,29] and [[gw_frqre_tangrid]] == 0",
- text="""
+ text=r"""
[[cd_subset_freq]] Specifies that only a subset of the frequencies defined by
[[nfreqre]] are to be calculated. The first index is the start and the second
the end, with index number 1 always being the origin. For example a
@@ -1374,7 +1375,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="CHARGE",
- text="""
+ text=r"""
Used to establish charge balance between the number of electrons filling the
bands and the nominal [[charge]] associated with the atomic cores.
The code adds up the number of valence electrons provided by the
@@ -1398,7 +1399,7 @@ Variable(
defaultval=0.0,
mnemonics="spatially varying CHEMical POTential",
requires="[[nzchempot]] /= 0",
- text="""
+ text=r"""
For each type of atoms, from 1 to [[ntypat]], specifies the spatially varying
chemical potential, through the specification of [[nzchempot]] triplets of
real numbers. They give data for [[nzchempot]] delimiting planes, all parallel
@@ -1434,7 +1435,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="CHecK DILATMX",
- text="""
+ text=r"""
If 0, the code will not stop execution if the threshold of [[dilatmx]] is exceeded,
it will simply issue a warning. There will be no rescaling. If 1, after tentative
rescaling as described in [[dilatmx]], the code will stop execution.
@@ -1451,7 +1452,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="CHecK whether the user want to EXIT",
- text="""
+ text=r"""
If [[chkexit]] is 1 or 2, ABINIT will check whether the user wants to
interrupt the run (using the keyword "exit" on the top of the input file or
creating a file named "abinit.exit": see the end of section 3.2
@@ -1473,7 +1474,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="CHecK whether the cell is PRIMitive",
- text="""
+ text=r"""
If the symmetry finder is used (see [[nsym]]), a non-zero value of [[chkprim]]
will make the code stop if a non-primitive cell is used. If [[chkprim]] = 0, a
warning is issued, but the run does not stop.
@@ -1492,7 +1493,7 @@ Variable(
defaultval=1,
mnemonics="CHecK SYMmetry BREAKing",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
This variable governs the behaviour of the code when there are potential
source of symmetry breaking, related e.g. to the k point grid or the presence
of non-symmorphic translations which might not be coherent with the exchange-
@@ -1544,7 +1545,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="CHarge NEUTrality treatment",
- text="""
+ text=r"""
Set the treatment of the Charge Neutrality requirement for the effective charges.
Same meaning as the corresponding anaddb variable.
""",
@@ -1559,7 +1560,7 @@ Variable(
defaultval=7,
mnemonics="Climbing-Image Nudged Elastic Band: STARTing iteration",
requires="[[imgmov]] == 5 and [[neb_algo]] == 2",
- text="""
+ text=r"""
Gives the index of the first CI-NEB iteration.
The CI-NEB method constitutes a small modification to the NEB method allowing
a rigorous convergence to the saddle point. As the image with the highest
@@ -1579,7 +1580,7 @@ Variable(
mnemonics="CPU time limit in Hours",
characteristics=['[[NO_MULTI]]', '[[INPUT_ONLY]]'],
excludes="[[cpum]] or [[cpus]]",
- text="""
+ text=r"""
Only one of the three real parameters [[cpus]], [[cpum]] and [[cpuh]] can be
defined in the input file to set up a CPU time limit. When the job reaches
that limit, it will try to end smoothly. However, note that this might still
@@ -1613,7 +1614,7 @@ Variable(
mnemonics="CPU time limit in Minutes",
characteristics=['[[NO_MULTI]]', '[[INPUT_ONLY]]'],
excludes="[[cpuh]] or [[cpus]]",
- text="""
+ text=r"""
Only one of the three real parameters [[cpus]], [[cpum]] and [[cpuh]] can be
defined in the input file to set up a CPU time limit. When the job reaches
that limit, it will try to end smoothly. However, note that this might still
@@ -1634,7 +1635,7 @@ Variable(
mnemonics="CPU time limit in seconds",
characteristics=['[[NO_MULTI]]', '[[INPUT_ONLY]]'],
excludes="[[cpuh]] or [[cpum]]",
- text="""
+ text=r"""
Only one of the three real parameters [[cpus]], [[cpum]] and [[cpuh]] can be
defined in the input file to set up a CPU time limit. When the job reaches
that limit, it will try to end smoothly. However, note that this might still
@@ -1653,7 +1654,7 @@ Variable(
dimensions="scalar",
defaultval=1024,
mnemonics="DVDB Q-CACHE size in Megabytes",
- text="""
+ text=r"""
This variable activates a caching mechanism for the DFPT potentials.
The code will store in memory multiple q-points up to this size in Megabytes in order
to reduce the number of IO operations required to read the potentials from the DVDB file.
@@ -1676,7 +1677,7 @@ Variable(
defaultval=[1, 1],
mnemonics="3rd Derivative of Energy, mixed PERTurbation 1: limits of ATomic POLarisations",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Controls the range of atoms for which displacements will be considered in non-
linear computations (using the 2n+1 theorem), for the 1st perturbation.
May take values from 1 to [[natom]], with **d3e_pert1_atpol** (1)<=
@@ -1693,7 +1694,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="3rd Derivative of Energy, mixed PERTurbation 1: DIRections",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Gives the directions to be considered in non-linear computations (using the
2n+1 theorem), for the 1st perturbation.
The three elements corresponds to the three primitive vectors, either in real
@@ -1711,7 +1712,7 @@ Variable(
defaultval=0,
mnemonics="3rd Derivative of Energy, mixed PERTurbation 1: ELectric FielD",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Turns on electric field perturbation in non-linear computation, as 1st
perturbation. Actually, such calculations requires first the non-self-
consistent calculation of derivatives with respect to k, independently of the
@@ -1728,7 +1729,7 @@ Variable(
defaultval=0,
mnemonics="3rd Derivative of Energy, mixed PERTurbation 1: PHONons",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Turns on atomic displacement perturbation in non-linear computation, as 1st perturbation.
See [[rfphon]] for additional details.
""",
@@ -1743,7 +1744,7 @@ Variable(
defaultval=[1, 1],
mnemonics="3rd Derivative of Energy, mixed PERTurbation 2: limits of ATomic POLarisations",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Controls the range of atoms for which displacements will be considered in non-
linear computations (using the 2n+1 theorem), for the 2nd perturbation.
May take values from 1 to [[natom]], with **d3e_pert2_atpol** (1) <= **d3e_pert2_atpol** (2).
@@ -1760,7 +1761,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="3rd Derivative of Energy, mixed PERTurbation 2: DIRections",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Gives the directions to be considered in non-linear computations (using the
2n+1 theorem), for the 2nd perturbation.
The three elements corresponds to the three primitive vectors, either in real
@@ -1778,7 +1779,7 @@ Variable(
defaultval=0,
mnemonics="3rd Derivative of Energy, mixed PERTurbation 2: ELectric FielD",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Turns on electric field perturbation in non-linear computation, as 2nd
perturbation. Actually, such calculations requires first the non-self-
consistent calculation of derivatives with respect to k, independently of the
@@ -1795,7 +1796,7 @@ Variable(
defaultval=0,
mnemonics="3rd Derivative of Energy, mixed PERTurbation 2: PHONons",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Turns on atomic displacement perturbation in non-linear computation, as 2nd perturbation.
See [[rfphon]] for additional details.
""",
@@ -1810,7 +1811,7 @@ Variable(
defaultval=[1, 1],
mnemonics="3rd Derivative of Energy, mixed PERTurbation 3: limits of ATomic POLarisations",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Controls the range of atoms for which displacements will be considered in non-
linear computations (using the 2n+1 theorem), for the 3rd perturbation.
May take values from 1 to [[natom]], with **d3e_pert3_atpol** (1)<= **d3e_pert3_atpol** (2).
@@ -1827,7 +1828,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="3rd Derivative of Energy, mixed PERTurbation 3: DIRections",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Gives the directions to be considered in non-linear computations (using the
2n+1 theorem), for the 3rd perturbation.
The three elements corresponds to the three primitive vectors, either in real
@@ -1845,7 +1846,7 @@ Variable(
defaultval=0,
mnemonics="3rd Derivative of Energy, mixed PERTurbation 3: ELectric FielD",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Turns on electric field perturbation in non-linear computation, as 3rd
perturbation. Actually, such calculations requires first the non-self-
consistent calculation of derivatives with respect to k, independently of the
@@ -1863,7 +1864,7 @@ Variable(
defaultval=0,
mnemonics="3rd Derivative of Energy, mixed PERTurbation 3: PHONons",
requires="[[optdriver]] == 5 (non-linear response computations)",
- text="""
+ text=r"""
Turns on atomic displacement perturbation in non-linear computation, as 3rd perturbation.
See [[rfphon]] for additional details.
""",
@@ -1878,7 +1879,7 @@ Variable(
defaultval=0.1,
mnemonics="electric Displacement field DAMPing parameter",
requires="[[berryopt]] in [6, 16]",
- text="""
+ text=r"""
In case [[berryopt]] = 6, the electric field is updated after each SCF iteration
according to $E_{n+1}=$[[ddamp]]$(D-4 \pi P_{n})+(1-$[[ddamp]]$)E_{n}$, where
$P_{n}$ and $E_{n}$ are the polarization and electric field after $n_{th}$ SCF
@@ -1899,7 +1900,7 @@ Variable(
dimensions=[3],
defaultval=[0, 0, 0],
mnemonics="Derivative DataBase: Number of Grid points for Q-PoinTs",
- text="""
+ text=r"""
This variable is mandatory when [[optdriver]] == 7. It defines the number of
divisions in the (homogeneous) q-mesh used to generate the DDB file. See also
the description of the [[getddb]] input variable.
@@ -1914,7 +1915,7 @@ Variable(
dimensions=[3],
defaultval=[0.0, 0.0, 0.0],
mnemonics="Derivative DataBase: SHIFT of the Q-points",
- text="""
+ text=r"""
Only relevant when [[optdriver]] == 7. It defines the shift in the q-mesh used
to generate the DDB file, which is defined by the [[ddb_ngqpt]] input
variable. See [[shiftk]] for more information on the definition.
@@ -1929,7 +1930,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="DELAY between trials to PERMUTE atoms",
- text="""
+ text=r"""
Delay (number of time steps) between trials to permute two atoms, in view of
accelerated search of minima. Still in development.
@@ -2015,7 +2016,7 @@ Variable(
defaultval=0.0,
mnemonics="initial DENSity for each TYpe of atom",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives a rough description of the initial GS density, for each type of atom.
This value is only used to create the first exchange and correlation
potential, and is not used anymore afterwards. For the time being, it
@@ -2034,7 +2035,7 @@ Variable(
defaultval=MultipleValue(number=3, value=0.0),
mnemonics="Displacement FIELD",
requires="[[berryopt]] == 6 and [[efield]]",
- text="""
+ text=r"""
In case [[berryopt]] = 6, [[dfield]] specifies the (unreduced) finite electric
displacement field vector, in atomic units, that is to be imposed as a
constraint during the calculation.
@@ -2050,7 +2051,7 @@ Variable(
defaultval=0,
mnemonics="DFPT SCISSor operator",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
It is the value of the "scissors operator", the shift of conduction band
eigenvalues, used in response function calculations.
Can be specified in Ha (the default), Ry, eV or Kelvin, since [[ecut]] has the
@@ -2069,7 +2070,7 @@ Variable(
defaultval=2.2,
mnemonics="DIElectric matrix energy CUToff",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Kinetic energy cutoff that controls the number of planewaves used to represent
the dielectric matrix:
$(1/2) [ 2 \pi \GG_{diel,max}]^2$ =[[diecut]] with $\GG_{diel,max}$ being the maximum
@@ -2098,7 +2099,7 @@ Variable(
defaultval=0.1,
mnemonics="DIElectric matrix GAP",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Gives a rough estimation of the dielectric gap between the highest energy
level computed in the run, and the set of bands not represented. Used to
extrapolate dielectric matrix when [[iprcel]] >= 21.
@@ -2118,7 +2119,7 @@ Variable(
defaultval=0.5,
mnemonics="DIElectric matrix LAMbda",
requires="[[iprcel]] >= 21",
- text="""
+ text=r"""
Gives the amount of occupied states with mean energy given by the highest
level computed in the run, included in the extrapolation of the dielectric matrix.
@@ -2173,7 +2174,7 @@ Variable(
dimensions="scalar",
defaultval=1000000.0,
mnemonics="model DIElectric MACroscopic constant",
- text="""
+ text=r"""
A rough knowledge of the macroscopic dielectric constant [[diemac]] of the
system is a useful help to speed-up the SCF procedure: a model dielectric
function, see the keyword [[dielng]], is used for that purpose. It is
@@ -2209,7 +2210,7 @@ Variable(
'defaultval': None}),
mnemonics="model DIElectric MIXing factor",
requires="[[diemix]] >= 0.0 and [[diemix]] <= 1.0",
- text="""
+ text=r"""
Gives overall factor of the preconditioned residual density/potential to be
transferred in the SCF cycle.
It should be between 0.0 and 1.0.
@@ -2238,7 +2239,7 @@ Variable(
'[[iscf]]<10': '[[diemix]]',
'defaultval': '-[[diemix]]'}),
mnemonics="model DIElectric MIXing factor for the MAGgnetization",
- text="""
+ text=r"""
Gives overall factor of the preconditioned residual magnetization/magnetic
field to be transferred in the SCF cycle (see [[diemix]] for further
information).
@@ -2262,7 +2263,7 @@ Variable(
dimensions="scalar",
defaultval=8,
mnemonics="Direct Inversion in the Iterative Subspace MEMORY",
- text="""
+ text=r"""
Gives the maximum number of "time" steps for which the forces and stresses are
stored, and taken into account in the DIIS algorithm ([[ionmov]] = 20) to find
zero-force and stress configurations.
@@ -2277,7 +2278,7 @@ Variable(
dimensions="scalar",
defaultval=1.0,
mnemonics="lattice DILATation: MaXimal value",
- text="""
+ text=r"""
[[dilatmx]] is an auxiliary variable used to book additional memory (see detailed description later) for possible
on-the-flight variations the plane wave basis set, due to cell optimization by ABINIT.
Useful only when [[ionmov]] == 2 and [[optcell]]/=0, that is, cell optimization.
@@ -2322,7 +2323,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="DIPole-DIPole interaction",
- text="""
+ text=r"""
This variable defines the treatment of the dipole-dipole interaction. Same
meaning as the corresponding anaddb variable [[dipdip@anaddb]]
""",
@@ -2340,7 +2341,7 @@ Variable(
defaultval=MultipleValue(number=None, value=-10.0),
mnemonics="initial Density MATrix for PAW+U",
requires="[[usepaw]] == 1 and [[usepawu]] == 1 and [[usedmatpu]] != 0",
- text="""
+ text=r"""
For Ground state calculations only.
Gives the value of an initial density matrix used in LDA+U and kept fixed
during the first abs([[usedmatpu]]) SCF iterations.
@@ -2410,7 +2411,7 @@ Variable(
defaultval=2,
mnemonics="Density MATrix for PAW+U OPTion",
requires="[[usepaw]] == 1 and [[usepawu]] == 1",
- text="""
+ text=r"""
This option governs the way occupations of localized atomic levels are computed:
* [[dmatpuopt]] = 1: atomic occupations are projections on atomic orbitals (Eq. (6) of [[cite:Amadon2008a]]).
@@ -2436,7 +2437,7 @@ Variable(
defaultval=0,
mnemonics="Density MATrix for paw+U, DIAGonalization",
requires="[[usepaw]] == 1 and [[usepawu]] == 1 and [[nspden]] != 4",
- text="""
+ text=r"""
Relevant only for Ground-State calculations.
This option can be used to diagonalize the occupation matrix Nocc_{m,m_prime}.
Relevant values are:
@@ -2457,7 +2458,7 @@ Variable(
defaultval=1,
mnemonics="Dynamical Mean Field Theory: Double Counting",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Value of double counting used for DMFT. Only value 1 is activated for the
moment and is the FLL double counting.
@@ -2473,7 +2474,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: ENTROPY",
requires="[[usedmft]] == 1 and [[dmft_solv]] == 5",
- text="""
+ text=r"""
If 1, enables the calculation of the entropy within the DMFT framework and so
allows one the calculation of the total energy (free energy). In the current
implementation, this is only possible with [[dmft_solv]] = 5 (Continuous Time
@@ -2490,7 +2491,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: number of ITERation",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Number of iterations for the DMFT inner loop.
""",
),
@@ -2504,7 +2505,7 @@ Variable(
defaultval=0.3,
mnemonics="Dynamical Mean Field Theory: MiXing parameter for the SelF energy",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Mixing parameter for the simple mixing of the self-energy (should be between 0.3 and 0.8).
""",
),
@@ -2519,7 +2520,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Number of LAMBDA points",
characteristics=['[[DEVELOP]]'],
requires="[[usedmft]] == 1 and [[dmft_entropy]] == 1",
- text="""
+ text=r"""
[[dmft_nlambda]] gives the number of integration points for the
thermodynamical integration in case of free energy calculation within DMFT.
Its value must be greater or equal to 3.
@@ -2535,7 +2536,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: Number of frequency omega (W) in the LInear mesh",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Number of Matsubara frequencies (linear mesh)
""",
),
@@ -2549,7 +2550,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: Number of frequency omega (W) in the LOg mesh",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Number of frequencies in the log mesh.
""",
),
@@ -2563,7 +2564,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: READ OCCupations (Non Diagonal)",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Flag to read/write Occupations as computed in DMFT. This flag is useful to
restart a DFT+DMFT calculation with self-consistency over electronic density.
The occupations are written each time a DMFT loop is finished. So if the
@@ -2589,7 +2590,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: Read SeLF energy",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Flag to read/write Self-Energy. If put to one, self-energy is written and read at each DFT iteration.
If self-energy file is missing, the self-energy is initialized to the double counting at the first iteration.
""",
@@ -2604,7 +2605,7 @@ Variable(
defaultval=5,
mnemonics="Dynamical Mean Field Theory: choice of SOLVer",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Choice of solver for the Impurity model.
* 0 --> No solver and U=0, J=0 (see [[upawu]] and [[jpawu]]).
@@ -2641,7 +2642,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: t2g orbitals",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Can be set to 1 only if in cubic symmetry. It enables one to carry a DFT+DMFT
calculations only on _t2g_ orbitals.
@@ -2657,7 +2658,7 @@ Variable(
defaultval=0.0001,
mnemonics="Dynamical Mean Field Theory: TOLerance on DFT correlated electron occupation matrix for the definition of the FREQuency grid",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
The LDA occupation matrix for correlated electrons can be computed directly.
It can be compared to the calculation of the same quantity using LDA Green's
@@ -2677,7 +2678,7 @@ Variable(
defaultval=1e-05,
mnemonics="Dynamical Mean Field Theory: TOLerance on Local Charge for convergence of the DMFT loop",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Tolerance for the variation of Local Charge during iterations of the DMFT Loop.
The default value is good for fast calculations. However, to obtain good
convergence of the DFT Loop, the DMFT Loop needs a better convergence criterion.
@@ -2693,7 +2694,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: BAND: Final",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
[[dmftbandf]] is the last band taken into account in the Projected Local
Orbitals scheme of DFT+DMFT. With [[dmftbandi]], they define the energy window
used to define Wannier Functions (see [[cite:Amadon2008]]).
@@ -2709,7 +2710,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: BAND: Initial",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
[[dmftbandi]] is the first band taken into account in the Projected Local
Orbitals scheme of LDA+DMFT. With [[dmftbandf]], they define the energy window
used to define Wannier Functions (see [[cite:Amadon2008]]).
@@ -2725,7 +2726,7 @@ Variable(
defaultval=0,
mnemonics="Dynamical Mean Field Theory: CHECKs",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Only for developer purposes.
""",
),
@@ -2740,7 +2741,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo BASIS",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Choose the basis to perform CTQMC calculation.
* 0 --> Use the local basis in the spherical harmonics basis.
@@ -2763,7 +2764,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo CHECK",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Check the fast calculations during the Monte Carlo simulation with very slow
but robust methods. Should only be used for debugging.
@@ -2784,7 +2785,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo CORRELations",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Flag to compute statistics about segments and anti-segments during the
simulation. Slow down the simulation.
@@ -2803,7 +2804,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo Global MOVEs",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Default is no global moves. The value of this variable is the modulo used to
try a global move. A value of 5000 means that a global move is tried every 5000 Monte Carlo sweep.
""",
@@ -2819,7 +2820,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo GReeNs NoiSe",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Compute the statistical noise for each time slice of each green function. This
is a good approximation only if there is enough Monte Carlo sweeps per cpu.
@@ -2838,7 +2839,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo MEASurements",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
The modulo used to measure the interaction energy and the number of electrons.
Example: 2 means the measure is perform every two sweeps.
""",
@@ -2854,7 +2855,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo MOVie",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Print a latex file per cpu displaying the full simulation. This option should
only be use with very small number (<1000) of Monte Carlo sweeps since it
requires a lot of I/O band width.
@@ -2874,7 +2875,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo MARKov Analysis",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Measure the time evolution of the number of electrons for each orbital and
perform a fourier transform. The result can be plotted using the "Markov_id.dat" file
@@ -2893,7 +2894,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo perturbation ORDER",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Print a file containing the statistic distribution of the number of segments
per orbital. The maximal order taken into account [[dmftctqmc_order]]: 50
means that we have the statistic distribution from 0 to 50 segments. The
@@ -2911,7 +2912,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Continuous Time Quantum Monte Carlo perturbation of TRIQS, Number of LEGendre polynomials",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] in [6, 7]",
- text="""
+ text=r"""
Specify the number of Legendre polynomials used for the calculation of Green's
function in CTQMC code from the library TRIQS. Default is 30. The value of
coefficients are given in file whose name ending is
@@ -2929,7 +2930,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Quantum Monte Carlo time sLices",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] >= 5",
- text="""
+ text=r"""
Number of time slices used to represent the time green function. This value
should be carefully chosen according to Niquist frequency and the [[tsmear]] value.
""",
@@ -2945,7 +2946,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Quantum Monte Carlo Number of sweeps",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] >= 5",
- text="""
+ text=r"""
Number of Monte Carlo sweeps. Should be at least 106<\sup>.
""",
),
@@ -2960,7 +2961,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Quantum Monte Carlo SEED",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] >= 5",
- text="""
+ text=r"""
Seed to initialize the random number generator.
Should not be relevant except for testing purpose.
NOTE: If the CT-QMC ([[dmft_solv]] = 5) is used on many CPUs, each CPU
@@ -2979,7 +2980,7 @@ Variable(
mnemonics="Dynamical Mean Field Theory: Quantum Monte Carlo THERMalization",
characteristics=['[[DEVELOP]]'],
requires="[[dmft_solv]] == 5",
- text="""
+ text=r"""
Number of Monte Carlo sweeps for the thermalization
""",
),
@@ -2993,7 +2994,7 @@ Variable(
defaultval=0.0,
mnemonics="DOS DELTA in Energy",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Defines the linear grid resolution (energy increment) to be used for the
computation of the Density-Of-States, when [[prtdos]] is non-zero.
If [[dosdeltae]] is set to zero (the default value), the actual increment is
@@ -3012,7 +3013,7 @@ Variable(
dimensions="scalar",
defaultval=100,
mnemonics="Delta Time for IONs",
- text="""
+ text=r"""
Used for controlling ion time steps. If [[ionmov]] is set to 1, 6, 7 and 15, then
molecular dynamics is used to update atomic positions in response to forces.
The parameter [[dtion]] is a time step in atomic units of time. (One atomic
@@ -3044,7 +3045,7 @@ Variable(
defaultval=MultipleValue(number=None, value=1),
mnemonics="list of DYNamic IMAGEs",
commentdefault="if [[imgmov]] in [2,5] (String Method, NEB), dynimage(1)=0 and dynimage([[nimage]])=0.",
- text="""
+ text=r"""
This input variable is relevant when sets of images are activated (see
[[imgmov]]). Not all images might be required to evolve from one time step to
the other. Indeed, in the String Method or the Nudged Elastic Band, one might
@@ -3066,7 +3067,7 @@ Variable(
dimensions="scalar",
mnemonics="Energy CUToff",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Used for kinetic energy cutoff which controls number of planewaves at given k point by:
(1/2)[(2 Pi)*(k+Gmax)] 2 =[[ecut]] for Gmax.
@@ -3127,7 +3128,7 @@ Variable(
mnemonics="Energy CUT-off for SIGma eXchange",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
[[ecutsigx]] determines the cut-off energy of the planewave set used to
generate the exchange part of the self-energy operator. For norm-conserving
calculations, it is pointless to have [[ecutsigx]] bigger than 4*[[ecut]],
@@ -3146,7 +3147,7 @@ Variable(
defaultval=0.0,
mnemonics="Energy CUToff SMearing",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
This input variable is important when performing relaxation of unit cell size
and shape (non-zero [[optcell]]). Using a non-zero [[ecutsm]], the total
energy curves as a function of [[ecut]], or [[acell]], can be smoothed,
@@ -3209,7 +3210,7 @@ Variable(
defaultval=1,
mnemonics="EFFective MASS for the FREE electron",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
This parameter allows one to change the free electron mass, with respect to its experimental value.
The electron mass is simply changed in the Schrodinger equation.
Only for testing purposes, of course.
@@ -3225,7 +3226,7 @@ Variable(
defaultval=MultipleValue(number=3, value=0.0),
mnemonics="Electric FIELD",
requires="[[berryopt]] in [4, 6]",
- text="""
+ text=r"""
In case [[berryopt]] = 4, a finite electric field calculation is performed. The
value of this electric field, and its direction is determined by [[efield]].
It must be given in atomic units (1 a.u. of electric field= 514220624373.482
@@ -3257,7 +3258,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="EFfective MASs",
- text="""
+ text=r"""
Turns on effective mass tensor calculations. Such calculations requires the
non-self-consistent calculation of derivatives with respect to k, in the same
dataset. It must therefore be used with [[rfelfd]] = 2 (or 1).
@@ -3282,7 +3283,7 @@ Variable(
defaultval="The full range of band available in the calculation for each k-point.",
mnemonics="EFfective MASs, BANDS to be treated.",
requires="[[efmas]] == 1",
- text="""
+ text=r"""
This variable controls the range of bands for which the effective mass is to
be calculated. If a band is degenerate, all other bands of the degenerate
group will automatically be treated, even if they were not part of the user specified range.
@@ -3298,7 +3299,7 @@ Variable(
defaultval=0,
mnemonics="EFfective MASs, CALCulate along DIRectionS",
requires="[[efmas]] == 1",
- text="""
+ text=r"""
Allows the user to calculate the scalar effective mass of all bands specified
by [[efmas_bands]] along specific directions in reciprocal space. This is
particularly useful when considering degenerate bands, which are usually
@@ -3326,7 +3327,7 @@ Variable(
defaultval=1,
mnemonics="EFfective MASs, activate DEGenerate formalism",
requires="[[efmas]] > 0",
- text="""
+ text=r"""
Activate (==1) or not (==0) the treatment of degenerate bands
(criterion [[efmas_deg_tol]] is used to determine whether bands are degenerate).
Also compute the transport equivalent effective mass (see [[cite:Mecholsky2014]]).
@@ -3344,7 +3345,7 @@ Variable(
defaultval=1e-05,
mnemonics="EFfective MASs, DEGeneracy TOLerance",
requires="[[efmas_deg]] == 1",
- text="""
+ text=r"""
Energy difference below which 2 bands are considered degenerate (and treated
using the formalism activated with [[efmas_deg]] == 1). [[efmas_deg_tol]] has
the '[[ENERGY]]' characteristics.
@@ -3360,7 +3361,7 @@ Variable(
defaultval=3,
mnemonics="EFfective MASs, DIMension of the effective mass tensor",
requires="[[efmas]] == 1",
- text="""
+ text=r"""
For 2D or 1D systems, the band dispersion goes to 0 perpendicular to the
system, which causes the inverse effective mass to be singular, i.e. the
effective mass to be NaN. This keyword circumvents the problem by eliminating
@@ -3386,7 +3387,7 @@ Variable(
defaultval=0,
mnemonics="EFfective MASs, DIRectionS to be calculated",
requires="[[efmas_calc_dirs]] > 0",
- text="""
+ text=r"""
List of [[efmas_n_dirs]] directions to be considered according to the value of
[[efmas_calc_dirs]]. The directions are specified by 3 real values if
[[efmas_calc_dirs]] == 1 or 2 and by 2 real values if [[efmas_calc_dirs]] == 3.
@@ -3402,7 +3403,7 @@ Variable(
defaultval=0,
mnemonics="EFfective MASs, Number of DIRectionS",
requires="[[efmas_calc_dirs]] > 0",
- text="""
+ text=r"""
Number of directions in [[efmas_dirs]], to be considered according to [[efmas_calc_dirs]].
""",
),
@@ -3416,7 +3417,7 @@ Variable(
defaultval=1000,
mnemonics="EFfective MASs, Number of points for integration w/r to THETA",
requires="[[efmas]] == 1 and [[efmas_bands]] == (degenerate band index)",
- text="""
+ text=r"""
When a band is degenerate, the usual definition of effective mass becomes
invalid. However, it is still possible to define a 'transport equivalent mass
tensor' that reproduces the contribution of the band to the conductivity
@@ -3435,7 +3436,7 @@ Variable(
dimensions=[4],
defaultval=[0, 0, 0, 0],
mnemonics="Electron bands INTERPolation",
- text="""
+ text=r"""
This variable activates the interpolation of the electronic eigenvalues. It
can be used to interpolate KS eigenvalues at the end of the GS run or to
interpolate GW energies in sigma calculations ([[optdriver]] = 4). The k-path
@@ -3471,7 +3472,7 @@ Variable(
mnemonics="ELectron-PHonon interaction at 2nd order: IMAGinary shift of the DENominator",
characteristics=['[[ENERGY]]'],
requires="[[ieig2rf]] != 0",
- text="""
+ text=r"""
The variable [[elph2_imagden]] determines the imaginary shift of the
denominator of the sum-over-states in the perturbation,
@@ -3490,7 +3491,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="ENergy UNITs",
- text="""
+ text=r"""
Governs the units to be used for output of eigenvalues (and eventual phonon frequencies)
* 0 --> print eigenvalues in hartree;
@@ -3513,7 +3514,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="Electron-PHonon: EXTRA ELectrons",
- text="""
+ text=r"""
Number of electrons per unit cell to be added to the initial value computed
from the pseudopotentials and unit cell.
""",
@@ -3528,7 +3529,7 @@ Variable(
defaultval=0.0,
mnemonics="Electron-PHonon: FERMI Energy",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
This variable can be used to change the value of the Fermi level when
performing electron-phonon calculations with [[optdriver]] == 7. This variable
has effect only if set to a non-zero value. See also [[eph_extrael]].
@@ -3543,7 +3544,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron-PHonon: FROHLICH Model",
- text="""
+ text=r"""
Only relevant for [[optdriver]]=7 and [[eph_task]]=6.
If set to 1, use the dynamical matrix at Gamma, the Born effective charges, the dielectric tensor, as well as
the effective masses (must give a _EFMAS file as input, see [[prtefmas]] and [[getefmas]] or [[irdefmas]]),
@@ -3564,7 +3565,7 @@ Variable(
defaultval="0.01 Hartree",
mnemonics="Electron-Phonon: Fermi Surface Energy WINdow",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
This variable defines the energy window around the Fermi level used for e-ph
calculations ([[optdriver]] = 7). Only states located in the energy range
[efermi - eph_fsewin, efermi + eph_fsewin] are included in the e-ph calculation.
@@ -3583,7 +3584,7 @@ Variable(
mnemonics="Electron-PHonon: Fermi surface SMEARing",
characteristics=['[[ENERGY]]'],
requires="[[eph_intmeth]] == 1",
- text="""
+ text=r"""
This variable defines the gaussian broadening used for the integration over
the Fermi surface when [[eph_intmeth]] == 1.
""",
@@ -3597,7 +3598,7 @@ Variable(
dimensions="scalar",
defaultval=2,
mnemonics="Electron-Phonon: INTegration METHod",
- text="""
+ text=r"""
This variable defines the technique for the integration over the Brillouin zone.
* 1 --> Gaussian technique with broadening factor
@@ -3626,7 +3627,7 @@ Variable(
dimensions="scalar",
defaultval=0.1,
mnemonics="Electron-PHonon: MU STAR (electron-electron interaction strength)",
- text="""
+ text=r"""
Average electron-electron interaction strength, for the computation of the
superconducting Tc using Mc-Millan's formula.
""",
@@ -3670,7 +3671,7 @@ Variable(
defaultval=1,
requires="[[optdriver]] == 7",
mnemonics="Electron-PHonon: Task",
- text="""
+ text=r"""
Select the electron-phonon task to be performed when [[optdriver]] == 7.
The choice is among:
@@ -3696,7 +3697,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Electron-PHonon: TRANSPORT flag",
- text="""
+ text=r"""
NB - this does not work yet. This variable can be used to turn on the
calculation of transport quantities in the eph module of abinit. Value of 1
corresponds to elastic LOVA as in the PRB by [[cite:Savrasov1996]].
@@ -3713,7 +3714,7 @@ Variable(
mnemonics="Energy SHIFT",
characteristics=['[[DEVELOP]]', '[[ENERGY]]'],
requires="[[wfoptalg]] == 3",
- text="""
+ text=r"""
[[eshift]] gives the shift of the energy used in the shifted Hamiltonian
squared. The algorithm will determine eigenvalues and eigenvectors centered on [[eshift]].
Can be specified in Ha (the default), Ry, eV or Kelvin, since [[eshift]] has the
@@ -3751,7 +3752,7 @@ Variable(
mnemonics="EXCHange MIXing",
characteristics=['[[DEVELOP]]'],
requires="[[useexexch]] == 1",
- text="""
+ text=r"""
[[exchmix]] allows one to tune the ratio of exact exchange when [[useexexch]] is
used. The default value of 0.25 corresponds to PBE0.
""",
@@ -3766,7 +3767,7 @@ Variable(
defaultval=0,
mnemonics="EXCHange N2 and N3 Dimensions",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
If [[exchn2n3d]] is 1, the internal representation of the FFT arrays in
reciprocal space will be array(n1,n3,n2), where the second and third
dimensions have been switched. This is to allow to be coherent with the
@@ -3784,7 +3785,7 @@ Variable(
mnemonics="flag - EXTRAPolation of the Wave-Functions",
characteristics=['[[DEVELOP]]'],
requires="[[densfor_pred]] in [5, 6]",
- text="""
+ text=r"""
This flag activates the extrapolation of wave-functions from one Molecular
Dynamics (or Structural Relaxation) step to another. The wave functions are
extrapolated using 2nd-order algorithm of [[cite:Arias1992]].
@@ -3807,7 +3808,7 @@ Variable(
'defaultval': 0}),
mnemonics="F4 Over F2 ratio of Slater integrals",
requires="[[usepaw]] == 1 and ([[usepawu]] == 1 or [[usedmft]] == 1)",
- text="""
+ text=r"""
This gives the ratio of Slater Integrals F4 and F2. It is used in DFT+U or
DFT+DMFT for the calculation of the orbital dependent screened coulomb interaction.
""",
@@ -3822,7 +3823,7 @@ Variable(
defaultval=0.4943,
mnemonics="F6 Over F2 ratio of Slater integrals",
requires="([[usepawu]] == 1 or [[usedmft]] == 1) and [[lpawu]] == 3",
- text="""
+ text=r"""
Gives the ratio of Slater Integrals F6 and F2. It is used with
[[f4of2_sla]] == 3 in DFT+U or DFT+DMFT for the calculation of the orbital
dependent screened coulomb interaction.
@@ -3841,7 +3842,7 @@ Variable(
'defaultval': 0.0}),
mnemonics="Factor for the number of BANDs",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Governs the number of bands to be used in the code in the case the parameter
[[nband]] is not defined in the input file (which means that [[occopt]] is not
equal to 0 or 2).
@@ -3873,7 +3874,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FERMI Energy for printing the NESTing function",
- text="""
+ text=r"""
This input variable is only effective when [[prtnest]] = 1.
The energy is relative to the calculated Fermi energy.
""",
@@ -3890,7 +3891,7 @@ Variable(
'defaultval': 112}),
mnemonics="Fast Fourier Transform ALGorithm",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
This keyword is **irrelevant** when Fast Fourier Transforms are done using
**Graphics Processing Units** (GPU), i.e. when [[use_gpu_cuda]] = 1
(in that case, it is ignored).
@@ -3936,7 +3937,7 @@ Variable(
mnemonics="Fast Fourier Transform CACHE size",
characteristics=['[[DEVELOP]]'],
commentdefault="todo: Not yet machine-dependent",
- text="""
+ text=r"""
Gives the cache size of the current machine, in Kbytes.
Internal representation as [[ngfft]](8).
""",
@@ -3951,7 +3952,7 @@ Variable(
defaultval=21,
mnemonics="FFT for GW calculation",
requires=" [[optdriver]] in [3, 4]",
- text="""
+ text=r"""
The basic ingredients needed to perform both a screening and a sigma
calculation are the so-called oscillator matrix elements defined as
@@ -3999,7 +4000,7 @@ Variable(
defaultval="3*1",
mnemonics="FOCK operator, k-grid DOWNSAMPLING",
requires="[[usefock]] == 1",
- text="""
+ text=r"""
The k wavevector grid used to compute the Fock operator in the full Brillouin
Zone might be a subset of the full Brillouin Zone of the k point grid used for
the wavefunctions (see [[kptopt]] for its definition). [[fockdownsampling]]
@@ -4043,7 +4044,7 @@ Variable(
defaultval=0,
mnemonics="FOCK operator: OPTions for MIXing",
requires="[[usefock]] == 1",
- text="""
+ text=r"""
Governs the mixing algorithm at the level of the Fock operator, i.e. how to
mix it, and how the underlying SCF calculation is to be performed. It is the
most relevant when the Fock operator is not updated at each SCF step ([[nnsclohf]]/=0).
@@ -4076,7 +4077,7 @@ Variable(
defaultval=5.0,
mnemonics="FREQuencies along the IMaginary axis ALPHA parameter",
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
[[freqim_alpha]] is used only for numerical integration of the GW self-energy
([[gwcalctyp]] = 2, 12, 22, 9, 19, 29).
[[freqim_alpha]] determines the location of the maximum frequency point along
@@ -4098,7 +4099,7 @@ Variable(
mnemonics="FREQuencies along the Real axis MAXimum",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 3",
- text="""
+ text=r"""
[[freqremax]] is used only for numerical integration of the GW self-energy
([[gwcalctyp]] = 2, 12, 22, 9, 19, 29).
[[freqremax]] sets the maximum real frequency used to calculate the dielectric
@@ -4118,7 +4119,7 @@ Variable(
mnemonics="FREQuencies along the Real axis MINimum",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 3",
- text="""
+ text=r"""
[[freqremin]] is used only for numerical integration of the GW self-energy
([[gwcalctyp]] = 2, 12, 22, 9, 19, 29).
[[freqremin]] sets the minimum real frequency used to calculate the dielectric
@@ -4142,7 +4143,7 @@ Variable(
mnemonics="FREQuencies for the SPectral function MAXimum",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
[[freqspmax]] sets the maximum real frequency used to calculate the spectral
function from the GW Green's function. [[freqspmin]], [[freqspmax]] and
[[nfreqsp]] define the spacing of an equidistant frequency mesh along the real
@@ -4161,7 +4162,7 @@ Variable(
mnemonics="FREQuencies for the SPectral function MINimum",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
[[freqspmin]] sets the minimum real frequency used to calculate the spectral
function from the GW Green's function. [[freqspmin]] is set to -[[freqspmax]]
if left undefined. [[freqspmin]], [[freqspmax]], and [[nfreqsp]] define the
@@ -4178,7 +4179,7 @@ Variable(
dimensions="scalar",
defaultval=0.001,
mnemonics="internal FRICTION coefficient",
- text="""
+ text=r"""
Gives the internal friction coefficient (atomic units) for Langevin dynamics
(when [[ionmov]] = 9): fixed temperature simulations with random forces.
@@ -4200,7 +4201,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="FReeZe FERMI energy",
- text="""
+ text=r"""
Can be used to suppress artificially the first-order change of Fermi energy,
in case of Response Function calculation for metals at Q=0. If the input variable
[[frzfermi]] is set to 1, this contribution is suppressed, even though this is incorrect.
@@ -4215,7 +4216,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithUnit(units='(Bohr^2)/Hartree', value=1),
mnemonics="Forces to (X) CARTesian coordinates FACTOR",
- text="""
+ text=r"""
The forces multiplied by [[fxcartfactor]] will be treated like difference in
cartesian coordinates in the process of optimization. This is a simple preconditioner.
TO BE UPDATED See ([[ionmov]] = 2, non-zero [[optcell]]). For example, the
@@ -4231,7 +4232,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Genetic Algorithm - ALGOrithm selection",
- text="""
+ text=r"""
Choosing method to make the structure selection. Only the enthalpy is used now
but we plan to include, energy, electronic band gap and alchemical potentials.
Right now only value of 1 (enthalpy) works.
@@ -4266,7 +4267,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Genetic Algorithm Number of RULES",
- text="""
+ text=r"""
Different genetic rules have been implemented and the user has the change to
choose between any of them. Right now we have 4 rules. See [[ga_rules]]
""",
@@ -4280,7 +4281,7 @@ Variable(
dimensions="scalar",
defaultval=0.2,
mnemonics="Genetic Algorithm OPTimal PERCENT",
- text="""
+ text=r"""
Percentage of the population that according to the fitness function passes to
the following iteration.
""",
@@ -4294,7 +4295,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Genetic Algorithm RULES",
- text="""
+ text=r"""
Different genetic rules have been implemented and the user has the change to
choose between any of them. The chosen number of rules have been defined in [[ga_n_rules]]
@@ -4319,7 +4320,7 @@ Variable(
dimensions=[3],
defaultval=MultipleValue(number=3, value=0),
mnemonics="GENerator of the translation for Anti-FerroMagnetic space group",
- text="""
+ text=r"""
This input variable might be used to define a Shubnikov type IV magnetic space
group (anti-ferromagnetic space group). The user is advised to consult [[cite:Bradley1972]]
A Shubnikov type IV magnetic space group might be defined by its Fedorov space
@@ -4341,7 +4342,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the first-order density from _1DEN file",
- text="""
+ text=r"""
Relevant only for non self consistent RF calculations (e.g. to get electron
phonon matrix elements) or for non linear RF calculations (to get mixed higher
order derivatives you need several perturbed densities and wave functions).
@@ -4365,7 +4366,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the first-order wavefunctions from _1WF file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to [[irdwfk]], [[irdwfq]],
[[ird1wf]], [[irdddk]]. One should first read the explanations given for these
@@ -4414,7 +4415,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the Bethe-Salpeter COUPling block from...",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (multi-dataset mode) and, in the case of a
Bethe-Salpeter calculation to indicate that the starting coupling block of the
excitonic Hamiltonian will be taken from the output of a previous dataset. It
@@ -4440,7 +4441,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the Bethe-Salpeter EIGenstates from...",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (multi-dataset mode) and, in the case of a
Bethe-Salpeter calculation to indicate that the starting excitonic eigenstates
are to be taken from the output of a previous dataset. It is used to chain the
@@ -4466,7 +4467,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the Bethe-Salpeter RESOnant block from...",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (multi-dataset mode) and, in the case of a
Bethe-Salpeter calculation to indicate that the starting resonant block of the
excitonic Hamiltonian will be taken from the output of a previous dataset. It
@@ -4491,7 +4492,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET CELL parameters from...",
- text="""
+ text=r"""
This variable is typically used to chain the calculations, in the multi-
dataset mode ([[ndtset]] > 0), since it describes from which dataset [[acell]]
and [[rprim]] are to be taken, as input of the present dataset. The cell
@@ -4517,7 +4518,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the DDB from...",
- text="""
+ text=r"""
This variable should be used when performing electron-phonon or temperature-dependent calculations.
The Born effective charge as well as the dielectric
tensor will be read from a previous DFPT calculations of the electric field at
@@ -4552,7 +4553,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the DDK wavefunctions from _1WF file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to
[[irdwfk]],[[irdwfq]],[[ird1wf]],[[irdddk]]. One should first read the
@@ -4601,7 +4602,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the 1st derivative of wavefunctions with respect to ELectric FielD, from _1WF file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to
[[irdwfk]],[[irdwfq]],[[ird1wf]],[[irdddk]]. One should first read the
@@ -4650,7 +4651,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the 2nd derivative of wavefunctions with respect to K, from _1WF file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to
[[irdwfk]],[[irdwfq]],[[ird1wf]],[[irdddk]]. One should first read the
@@ -4699,7 +4700,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the mixed 2nd derivative of wavefunctions with respect to K and electric field, from _1WF file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to
[[irdwfk]],[[irdwfq]],[[ird1wf]],[[irdddk]]. One should first read the
@@ -4748,7 +4749,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the DENsity from...",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (multi-dataset mode) and, in the case of a
ground-state calculation, if [[iscf]]<0 (non-SCF calculation), to indicate
that the starting density is to be taken from the output of a previous
@@ -4792,7 +4793,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the DVDB from...",
- text="""
+ text=r"""
This variable can be used when performing electron-phonon calculations with [[optdriver]] = 7
to read a DVDB file produced in a previous dataset.
For example, one can concatenate a dataset in which an initial set of DFPT potentials
@@ -4808,7 +4809,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the EFfective MASses from...",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (multi-dataset mode).
Only relevant for [[optdriver]]=7 and [[eph_task]]=6.
If set to 1, take the data from a _EFMAS file as input. The latter must have been produced using [[prtefmas]].
@@ -4824,7 +4825,7 @@ Variable(
defaultval=0,
mnemonics="GET the GAMma phonon data EIG2NKQ from dataset",
requires="[[ieig2rf]] != 0 and [[qpt]] != (0.0, 0.0, 0.0)",
- text="""
+ text=r"""
Relevant for second-order eigenvalue calculations using response-functions
([[ieig2rf]] != 0), and only for non-zero wavevectors [[qpt]].
From the electron-phonon matrix elements at some wavevector only, it is not
@@ -4844,7 +4845,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the HAYDOCK restart file from...",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (multi-dataset mode) and, in the case of a
Bethe-Salpeter calculation to indicate that the Haydock iterative technique
will be restarted from the output of a previous dataset.
@@ -4867,7 +4868,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET OCC parameters from...",
- text="""
+ text=r"""
This variable is typically used to chain the calculations, in the multi-
dataset mode ([[ndtset]] > 0), since it describes from which dataset the array
[[occ]] is to be taken, as input of the present dataset. The occupation
@@ -4904,7 +4905,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET QuasiParticle Structure",
- text="""
+ text=r"""
Used when [[ndtset]] > 0 (multi-dataset mode) and [[optdriver]] = 3, or 4
(screening or sigma step of a GW calculation), to indicate that the
eigenvalues and possibly the wavefunctions have to be taken from a previous
@@ -4928,7 +4929,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET SCReening (the inverse dielectric matrix) from...",
- text="""
+ text=r"""
Used when [[ndtset]] > 0 (multi-dataset mode) and [[optdriver]] = 4 (sigma step of
a GW calculation), to indicate that the dielectric matrix (_SCR file) is to be
taken from the output of a previous dataset. It is used to chain the
@@ -4961,7 +4962,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET SUSCEPtibility (the irreducible polarizability) from...",
- text="""
+ text=r"""
Used when [[ndtset]] > 0 (multi-dataset mode) and [[optdriver]] = 4 (sigma step of
a GW calculation), to indicate that the irreducible polarizability (_SUSC
file) is to be taken from the output of a previous dataset. It is used to
@@ -5001,7 +5002,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET VEL from...",
- text="""
+ text=r"""
These variables are typically used to chain the calculations, in the multi-
dataset mode ([[ndtset]] > 0) since they describe from which dataset the
corresponding output variables are to be taken, as input of the present
@@ -5031,7 +5032,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the wavefunctions from _WFK file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to [[irdwfk]],[[irdwfq]],[[ird1wf]],
or [[irdddk]]. One should first read the explanations given for these latter variables.
@@ -5079,7 +5080,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the fine grid wavefunctions from _WFK file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to [[irdwfkfine]]. One should first
read the explanations given for these latter variables.
@@ -5135,7 +5136,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET the wavefunctions from _WFQ file",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (in the multi-dataset mode), to indicate
starting wavefunctions, as an alternative to [[irdwfk]],[[irdwfq]],[[ird1wf]]
or [[irdddk]]. One should first read the explanations given for these latter
@@ -5184,7 +5185,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET XCART from...",
- text="""
+ text=r"""
These variables are typically used to chain the calculations, in the multi-
dataset mode ([[ndtset]] > 0) since they describe from which dataset the
corresponding output variables are to be taken, as input of the present
@@ -5216,7 +5217,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="GET XRED from...",
- text="""
+ text=r"""
These variables are typically used to chain the calculations, in the multi-
dataset mode ([[ndtset]] > 0) since they describe from which dataset the
corresponding output variables are to be taken, as input of the present
@@ -5248,7 +5249,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Geometry Optimization PRECONditioner equations",
- text="""
+ text=r"""
Set the kind of preconditioner to be used for Geometry Optimization
(Note: Under development now (2011.05.20))
@@ -5266,7 +5267,7 @@ Variable(
dimensions=[3],
defaultval=0,
mnemonics="Geometry Optimization PREconditioner PaRaMeters equations",
- text="""
+ text=r"""
Set the parameters use by the preconditioner to be used for Geometry
Optimization
(Note: Under development now (2011.06.06))
@@ -5282,7 +5283,7 @@ Variable(
defaultval=[-1, -1, -1, -1, -1],
mnemonics="GPU: choice of DEVICES on one node",
requires="[[use_gpu_cuda]] == 1 (CUDA functionality)",
- text="""
+ text=r"""
To be used when several GPU devices are present on each node, assuming the
same number of devices on all nodes.
Allows to choose in which order the GPU devices are chosen and distributed
@@ -5317,7 +5318,7 @@ Variable(
defaultval=2000000,
mnemonics="GPU (Cuda): LINear ALGebra LIMIT",
requires="[[use_gpu_cuda]] == 1 (CUDA functionality)",
- text="""
+ text=r"""
Use of linear algebra and matrix algebra on GPU is only efficient if the size
of the involved matrices is large enough. The [[gpu_linalg_limit]] parameter
defines the threshold above which linear (and matrix) algebra operations are
@@ -5341,7 +5342,7 @@ Variable(
defaultval=0,
mnemonics="GW CUSTOM FREQuencies for SPectral function",
requires="[[optdriver]] == 4 and [[gwcalctyp]] in [2,9,12,19,22,29]",
- text="""
+ text=r"""
[[gw_customnfreqsp]] lets the user define the grid points along the real
frequency axis by hand for the calculation of the self-energy along the real
axis. Set this to the number of frequencies you want. The frequencies are
@@ -5358,7 +5359,7 @@ Variable(
defaultval=Range({'start': 1, 'stop': '[[gw_customnfreqsp]]'}),
mnemonics="GW SPectral FREQuencies",
requires="[[optdriver]] == 4 and [[gw_customnfreqsp]] > 0",
- text="""
+ text=r"""
[[gw_freqsp]] specifies the grid points for the real frequency axis when the
real and imaginary (spectral function) parts of sigma are calculated explicitly
for post-processing or plotting. Only activated if [[gw_customnfreqsp]] is not
@@ -5382,7 +5383,7 @@ Variable(
defaultval=0,
mnemonics="GW Contour Deformation FReQuencies on IMaginary axis Inverse Z Grid",
requires="[[optdriver]] in [3,4] and [[gwcalctyp]] in [2,9,12,19,22,29]",
- text="""
+ text=r"""
[[gw_frqim_inzgrid]] creates grid points along the **imaginary** frequency axis
by using an equidistant grid in the variable $z \subset [0,1]$ where the transform
is:
@@ -5404,7 +5405,7 @@ Variable(
defaultval=0,
mnemonics="GW Contour Deformation FReQuencies on REal axis Inverse Z Grid",
requires="[[optdriver]] in [3,4] and [[gwcalctyp]] in [2,9,12,19,22,29]",
- text="""
+ text=r"""
[[gw_frqre_inzgrid]] creates grid points along the **real** frequency axis by
using an equidistant grid in the variable $z \subset [0,1]$ where the transform
is:
@@ -5435,7 +5436,7 @@ Variable(
defaultval=0,
mnemonics="GW Contour Deformation FReQencies on REal axis - Use Tangent Grid",
requires="[[optdriver]] in [3,4] and [[gwcalctyp]] in [2,9,12,19,22,29]",
- text="""
+ text=r"""
[[gw_frqre_tangrid]] defines a nonuniform grid to be used in frequency, with
stepsize increasing proportional to $\\tan(x)$. This makes the grid approximately
linear to start with, with a rapid increase towards the end. Also, this is the
@@ -5455,7 +5456,7 @@ Variable(
defaultval=0,
mnemonics="GW treatment of INVALID FREQuency for Hybertsen-Louie PPM",
requires="[[optdriver]] in [3,4] and [[ppmodel]] in [2]",
- text="""
+ text=r"""
[[gw_invalid_freq]] sets the procedure to follow when a PPM frequency is
invalid (negative or imaginary).
@@ -5474,7 +5475,7 @@ Variable(
defaultval=1,
mnemonics="GW, Number of Q-points for the Long Wave-Length Limit",
requires="[[optdriver]] in [3,4,99]",
- text="""
+ text=r"""
Only relevant if [[optdriver]] = 3,4,99 that is, screening, sigma or Bethe-
Salpeter calculations, although the actual meaning of the variable depends on
the particular run-level (see discussion below).
@@ -5513,7 +5514,7 @@ Variable(
defaultval=30,
mnemonics="GW Number of self-consistent STEPs",
requires="[[optdriver]] == 8",
- text="""
+ text=r"""
Gives the maximum number of self-consistent GW cycles (or "iterations"). in
which G and/or W will be updated until the quasi-particle energies are
converged within [[gw_toldfeig]]. [[gwcalctyp]] and [[gw_sctype]] are used to
@@ -5530,7 +5531,7 @@ Variable(
defaultval=[1e-05, 2e-05, 3e-05],
mnemonics="GW, Q-points for the Long Wave-Length limit",
requires="[[optdriver]] in [3,4,99]",
- text="""
+ text=r"""
When [[optdriver]] = 3, [[gw_qlwl]] defines the set of q-points around Gamma
that are considered during the evaluation of the non-analytical behaviour of
the dielectric matrix. Optical spectra (with and without non-local field
@@ -5547,7 +5548,7 @@ Variable(
defaultval=0,
mnemonics="GW QuasiParticle RANGE policy",
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
[[gw_qprange]] is active only when [[nkptgw]] is equal to zero (default
value). This variable simplifies the specification of the list of kpoints and
of the bands to be used for the computation of the quasi-particle corrections.
@@ -5584,7 +5585,7 @@ Variable(
defaultval=1,
mnemonics="GW, Self-Consistency TYPE",
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
This variable is used to partially define the kind of self-consistency for GW
calculations. The other piece of information is given by [[gwcalctyp]] that
defines the particular approximation for the self-energy operator as well as
@@ -5617,7 +5618,7 @@ Variable(
defaultval=0,
mnemonics="GW, SIGma (self-energy) for the CORE contribution",
requires="[[optdriver]] == 4 and [[usepaw]] == 1",
- text="""
+ text=r"""
Only available for PAW and relevant if [[optdriver]] = 4 that is, sigma
calculations.
@@ -5654,7 +5655,7 @@ Variable(
mnemonics="GW TOLerance on the DiFference of the EIGenvalues",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 8",
- text="""
+ text=r"""
Sets a tolerance for absolute differences of QP energies that will cause one
self-consistent GW cycle to stop.
Can be specified in Ha (the default), Ry, eV or Kelvin, since **toldfe** has
@@ -5671,7 +5672,7 @@ Variable(
defaultval=0,
mnemonics="GW CALCulation TYPe",
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
[[gwcalctyp]] governs the choice between the different capabilities of the GW
code.
@@ -5699,7 +5700,7 @@ Variable(
defaultval=0,
mnemonics="GW COMPleteness",
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
[[gwcomp]] governs the use of an extrapolar approximation. If [[gwcomp]] == 1,
one improves the completeness in a truncated sum over states. In practice,
this permits one to reduce quite much the number of bands required in the
@@ -5718,7 +5719,7 @@ Variable(
defaultval=2.0,
mnemonics="GW ENergy for COMPleteness",
requires="[[optdriver]] in [3,4] and [[gwcomp]] == 1",
- text="""
+ text=r"""
[[gwencomp]] sets the energy parameter used in the extrapolar approximation
used to improve completeness and make the convergence against the number of
bands much faster.
@@ -5736,7 +5737,7 @@ Variable(
defaultval=0,
mnemonics="GW GAMMA",
requires="[[optdriver]] = 3 or 4 (Sigma calculations)",
- text="""
+ text=r"""
If [[gwgamma]] is 1, the vertex correction will be included leading to what is
known as "GW-Gamma" approximation. see R. Del Sole, L. Reining, and R. W.
Godby, Phys. Rev. B 49, 8024 (1994). Note that, in order to include the vertex
@@ -5765,7 +5766,7 @@ Variable(
defaultval=1,
mnemonics="GWLS BAND INDEX",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
Governs the DFT eigenstate $|e\\rangle$ in which the self-energy will be evaluated, as
shown in Eq. (7) of [[cite:Laflamme2015]]. That is, it is the state
to be corrected in the G0W0 scheme.
@@ -5781,7 +5782,7 @@ Variable(
defaultval=3,
mnemonics="GWLS CORRELATION",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
Governs the use of a dielectric model (as explained in Sec. V of
[[cite:Laflamme2015]] and the use of the Lanczos scheme to solve Eqs. (30) and
(35) of the same reference at all external [[gw_freqsp]] and integration (as
@@ -5809,7 +5810,7 @@ Variable(
defaultval=2,
mnemonics="GWLS dielectric model",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
Not used yet.
""",
),
@@ -5823,7 +5824,7 @@ Variable(
defaultval=1,
mnemonics="GWLS exact EXCHANGE",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
Governs whether the exact exchange for the state to be corrected
([[gwls_band_index]]) is calculated ([[gwls_exchange]] == 1) or not
([[gwls_exchange]] = =0).
@@ -5839,7 +5840,7 @@ Variable(
defaultval="[[gwls_band_index]]",
mnemonics="GWLS FIRST SEED vector",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
This variable sets the band index to be used to generate the first seed vector
to be used in the construction of the Lanczos basis for the (static)
dielectric matrix in a GWLS calculation. See Sec. IV of [[cite:Laflamme2015]].
@@ -5863,7 +5864,7 @@ Variable(
defaultval=8,
mnemonics="GWLS KMAX for the ANALYTIC term",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
Governs the number of iterations to be done in the shift Lanczos solution of
Eq. (35) of [[cite:Laflamme2015]] to solve it at all external
frequencies requested by the user ([[gw_freqsp]]). The default value is
@@ -5880,7 +5881,7 @@ Variable(
defaultval=1,
mnemonics="GWLS KMAX for the COMPLEMENT space.",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
The G0W0 formalism involves the calculation of a summation conceptually linked
to the trace of the dielectric matrix [see Eq. (38) of [[cite:Laflamme2015]]\].
Since the eigenvalues spectrum of the dielectric matrix of formed by a
@@ -5907,7 +5908,7 @@ Variable(
defaultval=16,
mnemonics="GWLS KMAX for the NUMERIC term",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
Governs the number of iterations to be done in the shift Lanczos solution of
Eq. (30) of [[cite:Laflamme2015]] to solve it simultaneously at all
integration frequencies (generated automatically by the number of points
@@ -5926,7 +5927,7 @@ Variable(
defaultval=4,
mnemonics="GWLS KMAX for the calculation of the POLES residue",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
The contour deformation technique, in the G0W0 context, will involve the
calculation of pole residues associated to states lying between the one
corrected ([[gwls_band_index]]) and the Fermi level. These residues take the
@@ -6020,7 +6021,7 @@ Variable(
defaultval=10,
mnemonics="GWLS Number of PoinTs to use for the GAUSSian QUADrature",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
This variable defines the number of points used for the numerical integration
of the self-energy over frequencies in GWLS computations [see Eq. (12) of
[[cite:Laflamme2015]]\]. The default is fine for most cases.
@@ -6036,7 +6037,7 @@ Variable(
defaultval=1,
mnemonics="GWLS Number of SEED vectorS",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
This variable sets the number of seed vectors to be used in the construction
of the Lanczos basis for the (static) dielectric matrix in a GWLS calculation.
See Sec. IV of [[cite:Laflamme2015]]. Only [[gwls_nseeds]] == 1 has
@@ -6053,7 +6054,7 @@ Variable(
defaultval=0,
mnemonics="GWLS PRINT level for DEBUGging",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
Influences the level of verbosity for debugging purposes in a GWLS
calculation. Users should keep its value at the default.
""",
@@ -6102,7 +6103,7 @@ Variable(
defaultval=1,
mnemonics="GWLS Kmax",
requires="[[optdriver]] == 66",
- text="""
+ text=r"""
This variable sets the dimension of the dielectric matrix used in a GWLS
calculation [see Sec. IV of [[cite:Laflamme2015]]\]. Typically
converged at a value of a few hundreds to a few thousands for a convergence
@@ -6119,7 +6120,7 @@ Variable(
defaultval=11,
mnemonics="GW MEMory",
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
[[gwmem]] governs the memory strategy during a screening and/or a sigma run.
* [[gwmem]] = 1x, the screening matrix are read for all q-vectors and stored in the memory.
@@ -6144,7 +6145,7 @@ Variable(
mnemonics="GW PARAllelization level",
commentdefault="The default value has been changed in v8. From 1 to 2",
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
gwpara is used to choose between the two different parallelization levels
available in the GW code. The available options are:
@@ -6167,7 +6168,7 @@ Variable(
defaultval=0,
mnemonics="GW RPA CORRelation energy",
requires="[[optdriver]] == 3 and [[gwcalctyp]] in [1,11,21]",
- text="""
+ text=r"""
[[gwrpacorr]] governs the calculation of the RPA correlation energy.
* [[gwrpacorr]] = 0, no RPA correlation energy is calculated.
@@ -6187,7 +6188,7 @@ Variable(
defaultval=0,
mnemonics="Hybrid Monte Carlo Trial Trajectory",
requires="[[ionmov]] == 25",
- text="""
+ text=r"""
Number of steps per MC trial trajectory, for the Hybrid Monte Carlo algorithm [[ionmov]]=25.
""",
),
@@ -6201,7 +6202,7 @@ Variable(
defaultval=0,
mnemonics="Hybrid Monte Carlo Strain Step Trajectory",
requires="[[ionmov]] == 25",
- text="""
+ text=r"""
Number of strain teps per MC trial trajectory, for the Hybrid Monte Carlo algorithm [[ionmov]]=25.
""",
),
@@ -6216,7 +6217,7 @@ Variable(
mnemonics="HYBrid MIXING coefficient for unscreened fock operator",
commentdefault="With the default, [[hyb_mixing]] is initialized from [[ixc]].",
requires="[[usefock]] > 0",
- text="""
+ text=r"""
Mixing coefficient for the unscreened Fock operator in case of hybrid
functionals. Hartree-Fock corresponds to 1.0, PBE0 to 0.25.
@@ -6234,7 +6235,7 @@ Variable(
mnemonics="HYBrid MIXING coefficient for Short-Range screened fock operator",
commentdefault="With the default, [[hyb_mixing_sr]] is initialized from [[ixc]].",
requires="[[usefock]] > 0",
- text="""
+ text=r"""
Mixing coefficient for the screened Fock operator in case of hybrid
functionals. HSE has 0.25, B3LYP has 0.2.
@@ -6253,7 +6254,7 @@ Variable(
mnemonics="HYBrid RANGE for the DFT leftover from the screened fock operator",
commentdefault="With the default=-999.0d0, [[hyb_range_dft]] is initialized from [[ixc]].",
requires="[[usefock]] > 0",
- text="""
+ text=r"""
Range of the DFT leftover from the screened Fock operator in case of hybrid
functionals (actually, coefficient of the distance appearing in the erf
function, thus it has the dimension of an inverse distance).
@@ -6278,7 +6279,7 @@ Variable(
mnemonics="HYBrid RANGE for the screened FOCK operator",
commentdefault="With the default=-999.0d0, [[hyb_range_fock]] is initialized from [[ixc]].",
requires="[[usefock]] > 0",
- text="""
+ text=r"""
Range of the screened Fock operator in case of hybrid functionals (actually,
coefficient of the distance appearing in the erf function, thus it has the
dimension of an inverse distance).
@@ -6304,7 +6305,7 @@ Variable(
defaultval=0,
mnemonics="Indices of AToms in CONstraint equations",
characteristics=['[[NO_MULTI]]', '[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the indices of the atoms appearing in each of the [[nconeq]] independent
equations constraining the motion of atoms during structural optimization or
molecular dynamics (see [[nconeq]], [[natcon]], and [[wtatcon]]).
@@ -6320,7 +6321,7 @@ Variable(
dimensions=['[[natfix]]'],
mnemonics="Indices of AToms that are FIXed",
requires="[[natfix]] > 0",
- text="""
+ text=r"""
Give the index (in the range 1 to [[natom]] ) of each atom which is to be held
fixed for structural optimization or molecular dynamics. The variable
[[iatfix]] lists those fixed in the three directions, while the variables
@@ -6355,7 +6356,7 @@ Variable(
mnemonics="Indices of AToms that are FIXed along the X direction",
characteristics=['[[INPUT_ONLY]]'],
requires="[[natfixx]] > 0",
- text="""
+ text=r"""
Give the index (in the range 1 to [[natom]] ) of each atom which is to be held
fixed ALONG THE X direction for structural optimization or molecular dynamics.
The variable [[iatfix]] lists those fixed in the three directions, while the
@@ -6374,7 +6375,7 @@ Variable(
mnemonics="Indices of AToms that are FIXed along the Y direction",
characteristics=['[[INPUT_ONLY]]'],
requires="[[natfixy]] > 0",
- text="""
+ text=r"""
Give the index (in the range 1 to [[natom]] ) of each atom which is to be held
fixed ALONG THE Y direction for structural optimization or molecular dynamics.
The variable [[iatfix]] lists those fixed in the three directions, while the
@@ -6393,7 +6394,7 @@ Variable(
mnemonics="Indices of AToms that are FIXed along the Z direction",
characteristics=['[[INPUT_ONLY]]'],
requires="[[natfixz]] > 0",
- text="""
+ text=r"""
Give the index (in the range 1 to [[natom]] ) of each atom which is to be held
fixed ALONG THE Z direction for structural optimization or molecular dynamics.
The variable [[iatfix]] lists those fixed in the three directions, while the
@@ -6412,7 +6413,7 @@ Variable(
defaultval=Range(start=1, stop='[[natsph]]'),
mnemonics="Index for the ATomic SPHeres of the atom-projected density-of-states",
requires="[[prtdos]] == 3 or [[pawfatbnd]] in [1,2]",
- text="""
+ text=r"""
[[iatsph]] gives the number of the [[natsph]] atoms around which the sphere
for atom-projected density-of-states will be build, in the [[prtdos]] = 3 case.
The radius of these spheres is given by [[ratsph]].
@@ -6429,7 +6430,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer governing the internal use of BOXCUT - not a very good choice of variable name",
- text="""
+ text=r"""
Concern all summations in the reciprocal space and is allowed in PAW and norm-conserving.
* if set to 0 all reciprocal space summations are done in a sphere contained in the FFT box.
@@ -6445,7 +6446,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Index for the COULOMB treatment",
- text="""
+ text=r"""
Defines the type of computation used for Hartree potential, local part of
pseudo-potential and ion-ion interaction:
@@ -6465,7 +6466,7 @@ Variable(
defaultval=6,
mnemonics="Integer that governs the CUT-off for COULomb interaction",
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
Many-body calculations for isolated systems present a slow convergence with
respect to the size of the supercell due to the long ranged Coulomb
interaction and the high degree of non-locality of the operators involved. A
@@ -6505,7 +6506,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer for second-order EIGenvalues from Response-Function",
- text="""
+ text=r"""
If [[ieig2rf]] is greater then 0, the code will produce a file, named with the
trailing suffix _EIGR2D, containing the second-order electronic eigenvalues
for the perturbation. These files are used in the calculation of the thermal
@@ -6553,7 +6554,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="IMaGe MOVEs",
- text="""
+ text=r"""
Control the collective changes of images (see [[nimage]],[[npimage]],
[[dynimage]], [[ntimimage]], [[tolimg]], [[istatimg]], [[prtvolimg]]).
Similar to [[ionmov]] in spirit, although here, a population of self-consistent
@@ -6629,7 +6630,7 @@ Variable(
defaultval=0,
mnemonics="IMaGe WaveFunction STORage",
requires="[[extrapwf]] == 0 and [[ntimimage]] > 0",
- text="""
+ text=r"""
Govern the storage of wavefunctions at the level of the loop over images, see [[ntimimage]].
Possible values of [[imgwfstor]] are 0 or 1.
If [[imgwfstor]] is 1, the wavefunctions for each image are stored in a big array of
@@ -6657,7 +6658,7 @@ Variable(
defaultval=2,
mnemonics="INCLude VKB",
requires="[[optdriver]] in [3,99]",
- text="""
+ text=r"""
Possible values of [[inclvkb]] are 0,1,2. If [[inclvkb]] is 1 or 2, the
commutator of the non-local part of the pseudopotential with the position
operator is correctly included in the q --> 0 contribution. This is
@@ -6684,7 +6685,7 @@ Variable(
defaultval=0,
mnemonics="INTerpolation for eXchange-Correlation",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
* 0 --> do "usual" xc quadrature on fft grid
* 1 --> do higher accuracy xc quadrature using fft grid and additional points at the centers of each cube
(doubles number of grid points)--the high accuracy version is only valid for boxcut>=2. If boxcut < 2, the code stops.
@@ -6711,7 +6712,7 @@ Variable(
defaultval=ValueWithConditions({'[[MPI_IO]] and [[paral_kgb]] == 1': 1, 'defaultval': 0}),
mnemonics="Input-Output MODE",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
This option selects the format used to produce the output wavefunction files
and the files containing densities and potentials. It mainly affects the
creation of the output files since several parts of Abinit are able to read
@@ -6758,7 +6759,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="IONic MOVEs",
- text="""
+ text=r"""
Choice of algorithm to control the displacements of ions, and eventually (see
[[optcell]]) changes of cell shape and size.
@@ -6958,7 +6959,7 @@ Variable(
defaultval=0,
mnemonics="Integer for PReConditioner of Force Constants",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used when [[iscf]] > 0, to define the SCF preconditioning scheme. Potential-
based preconditioning schemes for the SCF loop are still under development.
The present parameter (force constant part) describes the way a change of
@@ -6984,7 +6985,7 @@ Variable(
defaultval=0,
mnemonics="Index for QPoinT generation",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Only used if [[nqpt]] = 1, and [[qptopt]] = 1 to 4.
Defines the index of the Q point to be selected in the list of q points
@@ -7007,7 +7008,7 @@ Variable(
defaultval=3,
mnemonics="Integer for the choice of the RANDOM number generator",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
For the time being, only used when [[imgmov]] = 9 (Langevin Path-Integral Molecular Dynamics).
[[irandom]] defines the random number generator.
@@ -7031,7 +7032,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[iscf]] < 0': 1, 'defaultval': 0}),
mnemonics="Integer that governs the ReaDing of 1st-order DEN file",
- text="""
+ text=r"""
If first order density is needed in single dataset mode (for example in
nonlinear optical response), use [[ird1den]] = 1 to read first-order densities
from _DENx files produced in other calculations. In multi-dataset mode use [[get1den]].
@@ -7051,7 +7052,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of _1WF files",
- text="""
+ text=r"""
Indicates eventual starting wavefunctions. As alternative, one can use the
input variables [[getwfk]], [[getwfq]], [[get1wf]] or [[getddk]].
@@ -7094,7 +7095,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of COUPling block",
- text="""
+ text=r"""
Start the Bethe-Salpeter calculation from the BSC file containing the coupling block produced in a previous run.
""",
),
@@ -7107,7 +7108,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of BS_EIG file",
- text="""
+ text=r"""
Start the Bethe-Salpeter calculation from the BS_EIG containing the exciton eigenvectors produced in a previous run.
""",
),
@@ -7120,7 +7121,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of RESOnant block",
- text="""
+ text=r"""
Start the Bethe-Salpeter calculation from the BSR file containing the resonant
block produced in a previous run.
""",
@@ -7134,7 +7135,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[iscf]] < 0': '1', 'defaultval': 0}),
mnemonics="Integer that governs the ReaDing of DDB file",
- text="""
+ text=r"""
This variable should be used when performing electron-phonon or temperature-
dependence calculations. The Born effective charge as well as the dielectric
tensor will be read from a previous DFPT calculations of the electric field at
@@ -7157,7 +7158,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of DDK wavefunctions, in _1WF files",
- text="""
+ text=r"""
Indicates eventual starting wavefunctions. As alternative, one can use the
input variables [[getwfk]], [[getwfq]], [[get1wf]] or [[getddk]].
@@ -7200,7 +7201,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[iscf]] < 0': '1', 'defaultval': 0}),
mnemonics="Integer that governs the ReaDing of DEN file",
- text="""
+ text=r"""
Start the ground-state calculation from the density file of a previous run.
When [[iscf]] < 0, the reading of a DEN file is always enforced.
@@ -7216,7 +7217,7 @@ Variable(
topics=['ElPhonInt_useful'],
dimensions="scalar",
mnemonics="Integer that governs the ReaDing of DVDB file",
- text="""
+ text=r"""
This variable can be used when performing electron-phonon calculations with [[optdriver]] = 7
to read an *input* DVDB file. See also [[getdvdb]]
""",
@@ -7230,7 +7231,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer to ReaD the EFfective MASses from...",
- text="""
+ text=r"""
Eventually used when [[ndtset]] > 0 (multi-dataset mode).
Only relevant for [[optdriver]]=7 and [[eph_task]]=6.
If set to 1, take the data from a _EFMAS file as input. The latter must have been produced using [[prtefmas]] in another run.
@@ -7245,7 +7246,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of the HAYDOCK restart file",
- text="""
+ text=r"""
Used to re-start the Haydock iterative technique from the HAYDR_SAVE file produced in a previous run.
""",
),
@@ -7258,7 +7259,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of QuasiParticle Structure",
- text="""
+ text=r"""
Relevant only when [[optdriver]] = 3 or 4. Indicate the file from which the
eigenvalues and possibly the wavefunctions must be obtained, in order to
achieve a self-consistent quasiparticle calculations. See also [[getqps]]
@@ -7273,7 +7274,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of the SCReening",
- text="""
+ text=r"""
Relevant only when [[optdriver]] = 4. Indicate the file from which the
dielectric matrix must be obtained. As alternative, one can use the input variable [[getscr]].
When [[optdriver]] = 4, at least one of [[irdscr]] or [[getscr]] (alternatively,
@@ -7292,7 +7293,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of the SUSCEPtibility",
- text="""
+ text=r"""
Relevant only when [[optdriver]] = 4. Indicate the file from which the
irreducible polarizability must be obtained.
As alternative, one can use the input variable [[getsuscep]].
@@ -7313,7 +7314,7 @@ Variable(
defaultval=0,
mnemonics="Integer that governs the ReaDing of _VDW files",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used when [[vdw_xc]] > 0, to read previously calculated vdW-DF variables.
Supported values:
@@ -7330,7 +7331,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of _WFK files",
- text="""
+ text=r"""
Indicates eventual starting wavefunctions. As alternative, one can use the
input variables [[getwfk]], [[getwfq]], [[get1wf]] or [[getddk]].
@@ -7373,7 +7374,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of the grid _WFK file on the FINE grid",
- text="""
+ text=r"""
Indicates eventual starting wavefunctions. As alternative, one can use the input variables [[getwfkfine]].
Ground-state calculation:
@@ -7411,7 +7412,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Integer that governs the ReaDing of _WFQ files",
- text="""
+ text=r"""
Indicates eventual starting wavefunctions. As alternative, one can use the
input variables [[getwfk]], [[getwfq]], [[get1wf]] or [[getddk]].
@@ -7541,7 +7542,7 @@ Variable(
defaultval=0,
mnemonics="Integer for level of SECURity choice",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
In the presently used algorithms, there is a compromise between speed and
robustness, that can be tuned by using [[isecur]].
If [[isecur]] =0, an extrapolation of out-of-line data is allowed, and might
@@ -7565,7 +7566,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Integer governing the computation of STATic IMaGes",
- text="""
+ text=r"""
This input variable is relevant when sets of images are activated (see [[imgmov]]).
Not all images might be required to evolve from one time step to the other
(see[[dynimage]]): these are static images.
@@ -7586,7 +7587,7 @@ Variable(
mnemonics="Integer for STATus file rate",
characteristics=['[[DEVELOP]]', '[[NO_MULTI]]'],
commentdefault="Values lower than 10 may not work on some machines.",
- text="""
+ text=r"""
Govern the rate of output of the status file. This status file is written when
the number of the call to the status subroutine is equal to [[istatshft]]
modulo [[istatr]], so that it is written once every [[istatr]] call.
@@ -7603,7 +7604,7 @@ Variable(
defaultval=1,
mnemonics="Integer for STATus file SHiFT",
characteristics=['[[DEVELOP]]', '[[NO_MULTI]]'],
- text="""
+ text=r"""
Govern the rate of output of the status file. This status file is written when
the number of the call to the status subroutine is equal to '[[istatshft]]'
modulo ' **istatr** ', so that it is written once every ' **istatr** ' call.
@@ -7620,7 +7621,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0),
mnemonics="Integer for choice of STorage of WaveFunction at each k point",
commentdefault="For RF calculations, the Default is not used: istwfk is forced to be 1 deep inside the code, for all k points. For spin-orbit calculations ([[nspinor]] = 2), istwfk is also forced to be 1, for all k points.",
- text="""
+ text=r"""
Control the way the wavefunction for each k-point is stored inside ABINIT, in reciprocal space.
For the GS calculations, in the "cg" array containing the wavefunction
coefficients, there is for each k-point and each band, a segment
@@ -7986,7 +7987,7 @@ Variable(
mnemonics="Index of eXchange-Correlation functional used for self-energy calculations (SIGMA)",
commentdefault="Default corresponds to Teter parametrization.",
requires="mod([[gwcalctyp]],10)==5",
- text="""
+ text=r"""
When [[gwcalctyp]] == 5, 15 or 25, [[ixc_sigma]] gives the identifier of the
advanced functional (usually a hybrid) that is used perturbatively or self-
consistently to obtain the improved electronic structure.
@@ -8019,7 +8020,7 @@ Variable(
mnemonics="Integer for the eXchange-Correlation applied to the electron-POSITRON interaction",
commentdefault="(Teter parameterization). However, if all the pseudopotentials have the same value of pspxc, the initial value of ixc will be that common value",
requires="[[positron]]/=0",
- text="""
+ text=r"""
Relevant only when [[positron]]/=0.
Define the type of electron-positron correlation that is used in case of a
electron-positron two-component DFT calculation.
@@ -8058,7 +8059,7 @@ Variable(
defaultval=3,
mnemonics="Index of the XC ROTation method used to calculate first-order exchange-correlation potential in non-collinear DFPT calculations",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Method of calculation of the 1st order XC potential in non-collinear DFPT
calculations. The possible values 1,2 and 3 correspond to the following
methods
@@ -8086,7 +8087,7 @@ Variable(
defaultval=Range({'start': 1, 'stop': '[[ndtset]]'}),
mnemonics="index -J- for DaTaSETs",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
Gives the dataset index of each of the datasets. This index will be used:
* to determine which input variables are specific to each dataset, since the variable names for this dataset will be made from the bare variable name concatenated with this index, and only if such a composite variable name does not exist, the code will consider the bare variable name, or even, the Default;
@@ -8109,7 +8110,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="include a JELLium SLAB in the cell",
- text="""
+ text=r"""
If set to 1, a slab of uniform positive background charge density, that is, a
jellium slab, is included in the calculation cell. A portion of the unit cell
is filled with such positive charge density distribution which is equal to a
@@ -8132,7 +8133,7 @@ Variable(
defaultval=MultipleValue(number=3, value=0),
mnemonics="electric/displacement FIELD DIRection",
requires="[[berryopt]] = 17",
- text="""
+ text=r"""
When specifying mixed electric field boundary conditions ( [[berryopt]] = 17),
[[jfielddir]] controls whether reduced electric field ([[jfielddir]] = 1) or reduced
electric displacement field ([[jfielddir]] = 2) is chosen to be fixed, in each
@@ -8163,7 +8164,7 @@ Variable(
mnemonics="value of J for PAW+U",
characteristics=['[[ENERGY]]'],
requires="[[usepaw]] == 1 and [[usepawu]] == 1",
- text="""
+ text=r"""
Gives the value of the screened exchange interaction between correlated
electrons corresponding to [[lpawu]] for each species.
In the case where [[lpawu]] =-1, the value is not used.
@@ -8179,7 +8180,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0),
mnemonics="K wavevectors for BERRY phase computation",
requires="[[berryopt]] = 1, 2, or 3",
- text="""
+ text=r"""
Used for values of [[berryopt]] = 1, 2, or 3.
This array defines, for each Berry phase calculation (the number of such
@@ -8212,7 +8213,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="K - PoinTs",
commentdefault="Adequate for one molecule in a supercell",
- text="""
+ text=r"""
Contains the k points in terms of reciprocal space primitive translations (NOT
in cartesian coordinates!).
Needed ONLY if [[kptopt]] = 0, otherwise deduced from other input variables.
@@ -8244,7 +8245,7 @@ Variable(
dimensions=[3, 'abs([[kptopt]])+1)'],
mnemonics="K PoinT BOUNDarieS",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
It is used to generate the circuit to be followed by the band structure, when
[[kptopt]] is negative (it is not read if [[kptopt]] is zero or positive).
@@ -8464,7 +8465,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0.0),
mnemonics="K-PoinTs for GW calculations",
requires="[[optdriver]] in [4, 7]",
- text="""
+ text=r"""
For each k-point with number igwpt in the range (1:[[nkptgw]]),
[[kptgw]](1,igwpt) is the reduced coordinate of the k-point where the self-energy
corrections are required while [[bdgw]] (1:2,igwpt) specifies the range of
@@ -8484,7 +8485,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="K - PoinTs NoRMalization",
- text="""
+ text=r"""
Establishes a normalizing denominator for each k point. Needed only if
[[kptopt]]<=0, otherwise deduced from other input variables.
The k point coordinates as fractions of reciprocal lattice translations are
@@ -8502,7 +8503,7 @@ Variable(
dimensions=[3, '[[nkpt]]'],
mnemonics="K-PoinTs re-Normalized and Shifted",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
If [[nqpt]] = 0, or if one is doing a reponse calculation, this internal
variable is derived from [[kpt]] and [[kptnrm]]: [[kptns]](1:3,:)=
[[kpt]](1:3,:)/ [[kptnrm]], so that it is [[kpt]] renormalized by [[kptnrm]].
@@ -8522,7 +8523,7 @@ Variable(
dimensions=[3, '[[nkpthf]]'],
mnemonics="K-PoinTs re-Normalized and Shifted, for the Hartree-Fock operator",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
[[kptns_hf]] is the subset of the full Brillouin Zone k point grid for
wavefunctions, used to build the Fock operator, see [[fockdownsampling]].
""",
@@ -8536,7 +8537,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[nspden]] == 4': 4, 'defaultval': 1}),
mnemonics="KPoinTs OPTion",
- text="""
+ text=r"""
Controls the set up of the k-points list. The aim will be to initialize, by
straight reading or by a preprocessing approach based on other input
variables, the following input variables, giving the k points, their number,
@@ -8587,7 +8588,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0),
mnemonics="K - PoinTs grid: Real space LATTice",
excludes="[[ngkpt]]",
- text="""
+ text=r"""
This input variable is used only when [[kptopt]] is positive. It partially
defines the k point grid. The other piece of information is contained in
[[shiftk]]. [[kptrlatt]] cannot be used together with [[ngkpt]].
@@ -8612,7 +8613,7 @@ Variable(
dimensions="scalar",
defaultval=30.0,
mnemonics="K - PoinTs grid: Real space LENgth",
- text="""
+ text=r"""
This input variable is used only when [[kptopt]] is positive and non-zero.
Preliminary explanation:
@@ -8656,7 +8657,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Kohn Sham Structure file FORMat",
- text="""
+ text=r"""
Governs the choice of the format for the file that contains the Kohn-Sham
electronic structure information, for use in GW calculations, see the input
variables [[optdriver]] and [[nbandkss]].
@@ -8678,7 +8679,7 @@ Variable(
dimensions=['[[ntypat]]'],
defaultval=MultipleValue(number=None, value=0),
mnemonics="LDA minus half",
- text="""
+ text=r"""
For each type of atom, gives whether a LDA-${\\frac{1}{2}}$ calculation is to be performed.
[[ldaminushalf]] =0: the LDA-$\\frac{1}{2}$ approach is not used.
[[ldaminushalf]] =1: the LDA-$\\frac{1}{2}$ approach is used.
@@ -8694,7 +8695,7 @@ Variable(
defaultval=-1,
mnemonics="value of angular momentum L for EXact EXCHange",
requires="[[useexexch]] == 1",
- text="""
+ text=r"""
Give for each species the value of the angular momentum (only values 2 or 3
are allowed) on which to apply the exact exchange correction.
""",
@@ -8709,7 +8710,7 @@ Variable(
defaultval=1,
mnemonics="LOCAL ReaD WaveFunctions",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
This input variable is used only when running abinit in parallel. If
[[localrdwf]] = 1, the input wavefunction disk file or the KSS/SCR file in case
of GW calculations, is read locally by each processor, while if
@@ -8739,7 +8740,7 @@ Variable(
defaultval=5,
mnemonics="LOTF CLASSIC model for glue model",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Glue model used in LOTF. For the moment it is imposed to be 5.
""",
),
@@ -8753,7 +8754,7 @@ Variable(
defaultval=10,
mnemonics="LOTF Number of ITerations",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Set the number of Molecular Dynamics iterations which are computed by LOTF.
""",
),
@@ -8767,7 +8768,7 @@ Variable(
defaultval=5,
mnemonics="LOTF max Number of NEIGhbours",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Set the max number of Neighbours used in the LOTF method.
For the moment it is imposed to be 40.
""",
@@ -8782,7 +8783,7 @@ Variable(
defaultval=2,
mnemonics="LOTF VERSION of MD algorithm",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Set the MD algorithm in the LOTF method. For the moment it is imposed to be 2.
""",
),
@@ -8796,7 +8797,7 @@ Variable(
defaultval=MultipleValue(number=None, value=-1),
mnemonics="value of angular momentum L for PAW+U",
requires="[[usepawu]] == 1 or 2",
- text="""
+ text=r"""
Give for each species the value of the angular momentum (only values 2 or 3
are allowed) on which to apply the LDA+U correction.
@@ -8814,7 +8815,7 @@ Variable(
defaultval=0,
mnemonics="MACRO variable that activates the determination of the U and J parameter (for the PAW+U calculations)",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Sets proper input values for the determination of U and J i.e. for [[pawujat]]
(first atom treated with PAW+U), [[irdwfk]] (=1), [[tolvrs]] (=10^(-8)),
[[nstep]] (=255), [[diemix]] (=0.45), [[atvshift]] ([[pawujat]]) [[pawujv]]).
@@ -8841,7 +8842,7 @@ Variable(
dimensions="scalar",
defaultval=0.01,
mnemonics="MAGnetization CONstraint LAMBDA parameter",
- text="""
+ text=r"""
This variable gives the amplitude of the constraint imposed on the
magnetization vectors on each atom (turned on with flag variable
[[magconon]]). Typical values for [[magcon_lambda]] are 0.001 to 0.1. The SCF convergence
@@ -8861,7 +8862,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="turn MAGnetization CONstraint ON",
- text="""
+ text=r"""
Turns on the imposition of a Lagrangian constraint on the magnetization. For
each atom, the magnetization is calculated in a sphere (radius [[ratsph]]) and
a constraint is applied to bring it closer to the input values of [[spinat]].
@@ -8880,7 +8881,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="MAXimum Number of CPUS",
- text="""
+ text=r"""
If [[autoparal]] > 1 and [[max_ncpus]] is greater than 0, ABINIT analyzes the
efficiency of the process distribution for each possible number of processors
from 2 to [[max_ncpus]]. After having printed out the efficiency, the code stops.
@@ -8896,7 +8897,7 @@ Variable(
defaultval=0.005,
mnemonics="MAXimum Electric field STEP",
requires="[[berryopt]] = 6, 16, or 17",
- text="""
+ text=r"""
This variable controls the maximum change of electric field when updating the
electric field after each SCF iteration. When the calculation is difficult to
converge, try reducing this value or reducing [[ddamp]]. This variable is used
@@ -8913,7 +8914,7 @@ Variable(
defaultval=384,
mnemonics="MAXimum Number of SYMetries",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the maximum number of spatial symetries allowed in the memory.
The default value is sufficient for most applications. It might have to be
increased in the case of the use of a supercell (unit cell identically
@@ -8929,7 +8930,7 @@ Variable(
dimensions="scalar",
mnemonics="Maximum number of BANDs",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable derives the maximum number of bands over all k-points
and spin-polarisation from [[nband]](1:nkpt*nsppol).
""",
@@ -8945,7 +8946,7 @@ Variable(
mnemonics="Many Body Perturbation Theory SCISSor operator",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] in [3,4,99]",
- text="""
+ text=r"""
The scissor operator energy added to the conductions states. In some cases,
it mimics a second iteration self-consistent GW calculation.
""",
@@ -8960,7 +8961,7 @@ Variable(
defaultval=0.0,
mnemonics="Model Dielectric Function, EPSilon INFinity",
requires="[[optdriver]] == 99 and [[bs_coulomb_term]] in [20,21] (Bethe-Salpeter calculas with a model dielectric function",
- text="""
+ text=r"""
[[mdf_epsinf]] specifies the value of the macroscopic dielectric function used
to model the screening function (see [[cite:Bechstedt1992]]).
The proper spatial symmetry of the screening $W(\mathbf{r},\mathbf{r}^\prime)$ is enforced using
@@ -8976,7 +8977,7 @@ Variable(
dimensions=[2],
defaultval=[300, 300],
mnemonics="Molecular Dynamics TEMPeratures",
- text="""
+ text=r"""
Give the initial and final temperature of the Nose-Hoover thermostat
([[ionmov]] = 8) and Langevin dynamics ([[ionmov]] = 9), in Kelvin. This
temperature will change linearly from the initial temperature **mdtemp(1)** at
@@ -8996,7 +8997,7 @@ Variable(
defaultval=10000.0,
mnemonics="Molecular Dynamics WALL location",
commentdefault="the walls are extremely far away",
- text="""
+ text=r"""
Gives the location (atomic units) of walls on which the atoms will bounce
back. when [[ionmov]] = 6, 7, 8 or 9. For each cartesian direction idir=1, 2 or
3, there is a pair of walls with coordinates xcart(idir)=-wall and
@@ -9017,7 +9018,7 @@ Variable(
defaultval=1,
mnemonics="MEMory TEST",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
This variable controls the memory test done in the `memana` routine. Possible
values:
@@ -9036,7 +9037,7 @@ Variable(
defaultval=ValueWithConditions({'[[imgmov]] == 5': 0.4, 'defaultval': 100.0}),
mnemonics="Minimal Energy Path search: MaXimum allowed STEP size",
characteristics=['[[LENGTH]]'],
- text="""
+ text=r"""
Relevant only when [[imgmov]] = 1 (Steepest-Descent), 2 (String Method) or 5
(Nudged Elastic Band).
The optimizer used to solve the Ordinary Differential Equation (ODE) can be
@@ -9055,7 +9056,7 @@ Variable(
topics=['TransPath_basic'],
dimensions="scalar",
mnemonics="Minimal Energy Path ordinary differential equation SOLVER",
- text="""
+ text=r"""
Relevant only when [[imgmov]] = 2 (String Method) or 5 (Nudged Elastic Band).
Gives the algorithm used to solve the Ordinary Differential Equation (ODE)
when searching for a Minimal Energy Path (MEP).
@@ -9098,7 +9099,7 @@ Variable(
defaultval=0,
mnemonics="MIXed PRECision",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
This variable activates FFT transforms in single precision.
The code thus works in mixed-precision mode in the sense that all the high-level
operations are done in double-precision while the FFT of wavefunctions densities and potentials
@@ -9121,7 +9122,7 @@ Variable(
dimensions="scalar",
mnemonics="Maximum of nGFFT",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable contains the maximum of [[ngfft]](1:3).
""",
),
@@ -9134,7 +9135,7 @@ Variable(
dimensions="scalar",
mnemonics="Maximum of nGFFT for the Double Grid",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable contains the maximum of [[ngfftdg]](1:3).
""",
),
@@ -9147,7 +9148,7 @@ Variable(
dimensions=['[[npspalch]]', '[[ntypalch]]'],
mnemonics="MIXing coefficients for ALCHemical potentials",
characteristics=['[[EVOLVING]]'],
- text="""
+ text=r"""
Used for the generation of alchemical pseudoatoms, that is, when [[ntypalch]] is non-zero.
This array gives, for each type of alchemical pseudatom (there are
@@ -9215,7 +9216,7 @@ Variable(
topics=['CrossingBarriers_useful'],
dimensions=['[[nimage]]'],
mnemonics="MIXing Electronic Structure IMAGE Factors",
- text="""
+ text=r"""
Used in the algorithm Linear Combination of Constrained DFT Energies, that is, when [[imgmov]]==6.
This array gives, for each one of the [[nimage]] images, the factor
@@ -9232,7 +9233,7 @@ Variable(
dimensions="scalar",
mnemonics="Maximum number of Plane Waves",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable gives the maximum of the number of plane waves over all
k-points. It is computed from [[ecut]] and the description of the cell,
provided by [[acell]], [[rprim]], and/or [[angdeg]].
@@ -9248,7 +9249,7 @@ Variable(
defaultval=3001,
mnemonics="Maximum number of Q-space GRID points for pseudopotentials",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Govern the size of the one-dimensional information related to
pseudopotentials, in reciprocal space: potentials, or projector functions.
""",
@@ -9263,7 +9264,7 @@ Variable(
defaultval=3001,
mnemonics="Maximum number of Q-wavevectors for the 1-dimensional GRID for the Double Grid in PAW",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Maximum number of wavevectors used to sample the local part of the potential,
in PAW. Actually referred to as mqgrid_vl internally. Should change name to
the latter... See also [[mqgrid]]
@@ -9279,7 +9280,7 @@ Variable(
defaultval=0,
mnemonics="Number of AToms in CONstraint equations",
characteristics=['[[NO_MULTI]]', '[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the number of atoms appearing in each of the [[nconeq]] independent
equations constraining the motion of atoms during structural optimization or
molecular dynamics (see [[nconeq]], [[iatcon]], and [[wtatcon]]).
@@ -9296,7 +9297,7 @@ Variable(
mnemonics="Number of Atoms that are FIXed",
characteristics=['[[INPUT_ONLY]]'],
commentdefault="(no atoms held fixed)",
- text="""
+ text=r"""
Gives the number of atoms (not to exceed [[natom]]) which are to be held fixed
during a structural optimization or molecular dynamics.
When [[natfix]] > 0, [[natfix]] entries should be provided in array [[iatfix]]
@@ -9313,7 +9314,7 @@ Variable(
defaultval=0,
mnemonics="Number of Atoms that are FIXed along the X direction",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the number of atoms (not to exceed [[natom]]) which are to be held fixed
along the X direction during a structural optimization or molecular dynamics.
When [[natfixx]] > 0, [[natfixx]] entries should be provided in array
@@ -9330,7 +9331,7 @@ Variable(
defaultval=0,
mnemonics="Number of Atoms that are FIXed along the Y direction",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the number of atoms (not to exceed [[natom]]) which are to be held fixed
along the Y direction during a structural optimization or molecular dynamics.
When [[natfixy]] > 0, [[natfixy]] entries should be provided in array [[iatfixy]]
@@ -9346,7 +9347,7 @@ Variable(
defaultval=0,
mnemonics="Number of Atoms that are FIXed along the Z direction",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the number of atoms (not to exceed [[natom]]) which are to be held fixed
along the Z direction during a structural optimization or molecular dynamics.
When [[natfixz]] > 0, [[natfixz]] entries should be provided in array [[iatfixz]].
@@ -9361,7 +9362,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of ATOMs",
- text="""
+ text=r"""
Gives the total number of atoms in the unit cell. Default is 1 but you will
obviously want to input this value explicitly.
Note that [[natom]] refers to all atoms in the unit cell, not only to the
@@ -9380,7 +9381,7 @@ Variable(
mnemonics="Number of AToms on which PAW+U is applied",
characteristics=['[[INTERNAL_ONLY]]'],
requires="[[usepawu]] == 1",
- text="""
+ text=r"""
This internal variable gives the number of atoms on which the LDA/GGA+U method
is applied. This value is determined from [[lpawu]].
""",
@@ -9394,7 +9395,7 @@ Variable(
dimensions="scalar",
defaultval="[[natom]]",
mnemonics="Number of AToms ReaD",
- text="""
+ text=r"""
Gives the number of atoms to be read from the input file, in the case the atom
manipulator or the smart symmetriser is used. In this case, [[natrd]] is also
used to dimension the array [[typat]], and the arrays [[xred]], [[xangst]] and
@@ -9413,7 +9414,7 @@ Variable(
defaultval="[[natom]]",
mnemonics="Number of ATomic SPHeres for the atom-projected density-of-states",
requires="[[prtdos]] == 3 or [[pawfatbnd]] in [1,2]",
- text="""
+ text=r"""
[[natsph]] gives the number of atoms around which the sphere for atom-projected
density-of-states will be built, in the [[prtdos]] = 3 case. The
indices of these atoms are given by [[iatsph]]. The radius of these spheres is
@@ -9433,7 +9434,7 @@ Variable(
defaultval=0,
mnemonics="Number of ATomic SPHeres for the l-projected density-of-states in EXTRA set",
requires="[[prtdos]] == 3 or [[pawfatbnd]] in [1,2]",
- text="""
+ text=r"""
[[natsph_extra]] gives the number of extra spheres for which the angular-
momentum-projected density-of-states will be built, in the [[prtdos]] = 3 case.
The radius of these spheres is given by [[ratsph_extra]]. This simulates the
@@ -9454,7 +9455,7 @@ Variable(
defaultval=0,
mnemonics="Number of ATomic potential (V) energy SHIFTs (per atom)",
requires="[[usepawu]] /= 0, [[atvshift]]",
- text="""
+ text=r"""
Number of atomic potential energy shifts (per atom), to be used to define the
array [[atvshift]]. If non-zero, only two possibilities exist: 5 for d states
(with [[lpawu]] = 2), and 7 for f states (with [[lpawu]] = 3). If non-zero, one
@@ -9470,7 +9471,7 @@ Variable(
dimensions="scalar",
mnemonics="Number of BANDs",
commentdefault=" the estimated number of occupied bands +1 (TODO provide the mathematical formulation)",
- text="""
+ text=r"""
Gives number of bands, occupied plus possibly unoccupied, for which
wavefunctions are being computed along with eigenvalues.
Note: if the parameter [[occopt]] (see below) is not set to 2, [[nband]] is a
@@ -9499,7 +9500,7 @@ Variable(
dimensions="scalar",
mnemonics="Number of BANDs for (Hartree)-Fock exact exchange",
commentdefault="the estimated number of occupied bands (TODO: provide the mathematical formulation)",
- text="""
+ text=r"""
Gives the maximum number of occupied bands with which Fock exact exchange is
being computed for the wavefunctions.
""",
@@ -9547,7 +9548,7 @@ Variable(
defaultval=1,
mnemonics="Number of BanDs in a BLOCK",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
In case of non-standard, blocked algorithms for the optimization of the
wavefunctions (that is, if [[wfoptalg]] = 4):
@@ -9565,7 +9566,7 @@ Variable(
'[[optdriver]] == 1 and 3<=[[occopt]] and [[occopt]]<= 8': '2*[[nspinor]]',
'defaultval': 0}),
mnemonics="Number of BanDs for the BUFfer",
- text="""
+ text=r"""
[[nbdbuf]] gives the number of bands, the highest in energy, that, among the
[[nband]] bands, are to be considered as part of a buffer. This concept is
useful in three situations: in non-self-consistent calculations, for the
@@ -9615,7 +9616,7 @@ Variable(
defaultval=1,
mnemonics="Number of BERRY phase computations",
requires="[[berryopt]] = 1, 2, or 3",
- text="""
+ text=r"""
Gives the number of Berry phase computations of polarisation, or finite-
difference estimations of the derivative of wavefunctions with respect to the
wavevector, each of which might be characterized by a different change of
@@ -9647,7 +9648,7 @@ Variable(
mnemonics="Norm-Conserving pseudopotentials - use XC Core-Correction in G-SPACE",
characteristics=['[[DEVELOP]]'],
commentdefault="0 when [[usepaw]] = 0, 1 when [[usepaw]] = 1",
- text="""
+ text=r"""
Historically, Abinit treats the model core charge used for the non-linear core
correction in real space. Alternatively, it is possible to instruct the code
to compute the core charge in G-space following the same approach used in the
@@ -9672,7 +9673,7 @@ Variable(
defaultval=0,
mnemonics="Number of CONstraint EQuations",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
Gives the number of independent equations constraining the motion of atoms
during structural optimization or molecular dynamics (see [[natcon]],
[[iatcon]], and [[wtatcon]]).
@@ -9688,7 +9689,7 @@ Variable(
defaultval=0,
mnemonics="NetCdf TIME between output of molecular dynamics informations",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
When [[nctime]] is non-zero, the molecular dynamics information is output in
NetCDF format, every [[nctime]] time step. Here is the content of an example
file:
@@ -9734,7 +9735,7 @@ Variable(
commentdefault="Will be generated automatically from [[ndivsm]] if the latter is defined.",
excludes="[[ndivsm]]",
requires="[[kptopt]] < 0",
- text="""
+ text=r"""
Gives the number of divisions of each of the segments of the band structure,
whose path is determined by [[kptopt]] and [[kptbounds]]. In this case, the
absolute value of [[kptopt]] is the number of such segments.
@@ -9769,7 +9770,7 @@ Variable(
dimensions="scalar",
mnemonics="Number of DIVisions for the SMallest segment",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
This variable defines the number of divisions used to sample the smallest
segment of the circuit employed in a band structure calculations (see related
input variables [[kptopt]] and [[kptbounds]]). If [[ndivsm]] is given in the
@@ -9791,7 +9792,7 @@ Variable(
defaultval=0,
mnemonics="Number of DaTaSETs",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
Gives the number of data sets to be treated.
If 0, means that the multi-data set treatment is not used, so that the root
filenames will not be appended with _DSx, where 'x' is the dataset index
@@ -9809,7 +9810,7 @@ Variable(
dimensions="scalar",
mnemonics="Number of DYNamical IMAGEs",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable gives the number of dynamical images, immediately
deduced from the number of non-zero values present in [[dynimage]]. It is used
to dimension many memory-consuming arrays (one copy for each image), e.g. the
@@ -9826,7 +9827,7 @@ Variable(
defaultval=1,
mnemonics="Nudged Elastic Band ALGOrithm",
requires="[[imgmov]] == 5",
- text="""
+ text=r"""
Gives the variant of the NEB method used. Possible values can be:
* 0 --> **Original NEB method**.
@@ -9863,7 +9864,7 @@ Variable(
defaultval=ValueWithConditions({'[[neb_algo]] == 2': [0.02, 0.15], 'defaultval': [0.05, 0.05]}),
mnemonics="Nudged Elastic Band: SPRING constant",
requires="[[imgmov]] == 5",
- text="""
+ text=r"""
Gives the minimal and maximal values of the spring constant connecting images
for the NEB method.
In the standard "Nudged Elastic Band" method, the spring constant is constant
@@ -9882,7 +9883,7 @@ Variable(
defaultval="[[AUTO_FROM_PSP]]",
mnemonics="Number of ELECTrons",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable gives the number of electrons per unit cell, as
computed from the sum of the valence electrons related to each atom (given in
the pseudopotential, where it is called "zion"), and the input variable [[charge]]:
@@ -9898,7 +9899,7 @@ Variable(
dimensions="scalar",
mnemonics="Number of FFT points",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
If space parallelization is not used (that is, if [[paral_kgb]] == 0), this
internal variable gives the number of Fast Fourier Transform points in the
grid generated by [[ngfft]](1:3). It is simply the product of the three
@@ -9920,7 +9921,7 @@ Variable(
dimensions="scalar",
mnemonics="Number of FFT points for the Double Grid",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
If space parallelisation is not used (that is, if [[paral_kgb]] == 0), this
internal variable gives the number of Fast Fourier Transform points in the
(double) grid generated by [[ngfftdg]](1:3). It is simply the product of the
@@ -9943,7 +9944,7 @@ Variable(
defaultval=0,
mnemonics="Number of FREQuencies along the IMaginary axis",
requires="[[optdriver]] == 3 and [[gwcalctyp]] in [2,12,22,9,19,29]",
- text="""
+ text=r"""
[[nfreqim]] sets the number of pure imaginary frequencies used to calculate
the dielectric matrix in order to perform the numerical integration of the GW self-energy.
""",
@@ -9957,7 +9958,7 @@ Variable(
dimensions="scalar",
mnemonics="Nth FREQuency Moment of the Imaginary part of the Dielectric Matrix",
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
depending on the value of [[nfreqmidm]] will calculate the frequency moment of
the dielectric matrix or its inverse,
@@ -10005,7 +10006,7 @@ Variable(
defaultval=0,
mnemonics="Number of FREQuencies for the SPectral function",
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
[[nfreqsp]] defines the number of real frequencies used to calculate the
spectral function of the GW Green's function.
""",
@@ -10020,7 +10021,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="Number of Grid points for Fast Fourier Transform",
commentdefault="(automatic selection of optimal values)",
- text="""
+ text=r"""
Gives the size of fast Fourier transform (FFT) grid in three dimensions. Each
number must be composed of the factors 2, 3, and 5 to be consistent with the
radices available in our FFT.
@@ -10072,7 +10073,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="Number of Grid points for Fast Fourier Transform: Double Grid",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
This variable has the same meaning as ngfft (gives the size of fast Fourier
transform (fft) grid in three dimensions) but concerns the "double grid" only
used for PAW calculations.
@@ -10090,7 +10091,7 @@ Variable(
characteristics=['[[INPUT_ONLY]]'],
excludes="[[kptrlatt]]",
requires="[[kptopt]] >=0,",
- text="""
+ text=r"""
Used when [[kptopt]] >= 0, if [[kptrlatt]] has not been defined ([[kptrlatt]]
and [[ngkpt]] are exclusive of each other).
Its three positive components give the number of k points of Monkhorst-Pack
@@ -10123,7 +10124,7 @@ Variable(
characteristics=['[[INPUT_ONLY]]'],
excludes="[[qptrlatt]]",
requires="[[nqpt]] == 1 and [[kptopt]] >= 0",
- text="""
+ text=r"""
At variance with [[ngkpt]], note that only one q point is selected per dataset
(see [[iqpt]]).
Its three positive components give the number of q points of Monkhorst-Pack
@@ -10144,7 +10145,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of IMAGEs",
- text="""
+ text=r"""
Give the number of images (or replicas) of the system, for which the forces
and stresses might be computed independently, in the context of the string
method, the genetic algorithm, hyperdynamics or Path-Integral Molecular
@@ -10208,7 +10209,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of K-points defining the PATH",
- text="""
+ text=r"""
This variable is used to define the number of high-symmetry k-points in the
[[kptbounds]] array when [[kptopt]] > 0. Historically, [[kptbounds]] is used
in conjuction with a negative value of [[kptopt]] when performing a NSCF band
@@ -10232,7 +10233,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[kptopt]] == 0': 1, 'defaultval': 0}),
mnemonics="Number of K - Points",
- text="""
+ text=r"""
If non-zero, [[nkpt]] gives the number of k points in the k point array
[[kpt]]. These points are used either to sample the Brillouin zone, or to
build a band structure along specified lines.
@@ -10269,7 +10270,7 @@ Variable(
defaultval=0,
mnemonics="Number of K-PoinTs for GW corrections",
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
[[nkptgw]] gives the number of k-points for which the GW calculation must be
done. It is used to dimension [[kptgw]].
""",
@@ -10282,7 +10283,7 @@ Variable(
topics=['Hybrids_expert'],
dimensions="scalar",
mnemonics="Number of K - Points for (Hartree) Fock exact exchange",
- text="""
+ text=r"""
[[nkpthf]] gives the number of k points used to sample the full Brillouin zone
for the Fock exact exchange contribution. It is obtained from the
specification of the wavefunction k point grid (see [[kptopt]]), possibly
@@ -10298,7 +10299,7 @@ Variable(
dimensions="scalar",
defaultval=4,
mnemonics="Number of LINE minimisations",
- text="""
+ text=r"""
Gives maximum number of line minimizations allowed in preconditioned conjugate
gradient minimization for each band. The default, 4, is fine.
Special cases, with degeneracies or near-degeneracies of levels at the Fermi
@@ -10374,7 +10375,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of NOSe masses",
- text="""
+ text=r"""
Gives the number of thermostats in the chain of oscillators
thermostats as proposed in [[cite:Martyna1996]]. The thermostat chains can be used either to perform Molecular Dynamics (MD) ([[ionmov]] = 13) or to perform Path Integral Molecular Dynamics
(PIMD) ([[imgmov]] = 13).
@@ -10391,7 +10392,7 @@ Variable(
defaultval=0,
mnemonics="Number of Non-Self Consistent LOops",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the maximum number of non-self-consistent loops of [[nline]] line
minimisations, in the SCF case (when [[iscf]] >0). In the case [[iscf]] <=0,
the number of non-self-consistent loops is determined by [[nstep]].
@@ -10416,7 +10417,7 @@ Variable(
defaultval=ValueWithConditions({'[[usefock]] == 1': 1, 'defaultval': 0}),
mnemonics="Number of Non-Self Consistent LOops for (Hartree)-Fock exact exchange",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the maximum number of loops with non-self-consistent occupied states
used to calculate Fock exact exchange, in the SCF case.
The Default value is 0 when [[usefock]] = 0. Default value is 1 when
@@ -10434,7 +10435,7 @@ Variable(
defaultval=0,
mnemonics="Number of OBJects",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the number of 'objects' to be used by the atom manipulator in order to
find the full set of atoms. At present, only one or two objects can be
defined, identified as objects 'a' and 'b'.
@@ -10499,7 +10500,7 @@ Variable(
defaultval=12,
mnemonics="Number of OMEGA(S) along the Imaginary axis",
requires="[[optdriver]] == 4 and [[gwcalctyp]] == 1",
- text="""
+ text=r"""
[[nomegasi]] defines the number of frequency points used to sample the self-
energy along the imaginary axis. The frequency mesh is linear and covers the
interval between `omegasimin`=0.01 Hartree and [[omegasimax]].
@@ -10515,7 +10516,7 @@ Variable(
defaultval=9,
mnemonics="Number of OMEGA to evaluate the Sigma Real axis Derivative",
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
The number of real frequencies around the KS energy where the self-energy
$\Sigma$ is evaluated. From these values, the derivative of $\Sigma$ at the KS
energy is numerically estimated through linear interpolation.
@@ -10531,7 +10532,7 @@ Variable(
defaultval=0,
mnemonics="Output NON-LINEAR INFOrmation",
requires="[[optdriver]] == 5 and [[usepead]] == 0, or [[rf2_dkdk]]/=0 or [[rf2_dkde]]/=0",
- text="""
+ text=r"""
Control the output of the non-linear implementation (only when [[usepead]] == 0).
The default value, [[nonlinear_info]] == 0 does nothing. If [[nonlinear_info]] == 1,
different contributions of 3rd derivatives of the energy are written in the
@@ -10559,7 +10560,7 @@ Variable(
defaultval=0,
mnemonics="NORMalize atomic PAW+U projector",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Defines whether the atomic wave function (used as projectors in PAW+U) should
be renormalized to 1 within PAW sphere.
@@ -10577,7 +10578,7 @@ Variable(
defaultval=100000,
mnemonics="NOSE thermostat INERTia factor",
requires="[[ionmov]] == 8",
- text="""
+ text=r"""
Give the inertia factor WT of the Nose-Hoover thermostat (when [[ionmov]] = 8),
in atomic units of weight*length2, that is (electron mass)*(Bohr)2. The
equations of motion are: MI d2RI/dt2= FI - dX/dt MI dRI/dt and WT d2X/dt2=
@@ -10598,7 +10599,7 @@ Variable(
mnemonics="Number of mpi Processors used for ScaLapacK calls",
characteristics=['[[DEVELOP]]'],
requires="[[optdriver]] == 1 and [[paral_kgb]] == 1 (Ground-state calculations with LOBPCG algorithm)",
- text="""
+ text=r"""
When using Scalapack (or any similar Matrix Algebra library), the efficiency
of the eigenproblem resolution saturates as the number of CPU cores increases.
It is better to use a smaller number of CPU cores for the LINALG calls.
@@ -10628,7 +10629,7 @@ Variable(
defaultval=1,
mnemonics="Number of Processors at the BAND level",
requires="[[paral_kgb]] == 1",
- text="""
+ text=r"""
Relevant only for the band/FFT parallelisation (see the [[paral_kgb]] input
variable).
[[npband]] gives the number of processors among which the work load over the
@@ -10652,7 +10653,7 @@ Variable(
defaultval=1,
mnemonics="Number of Processors at the FFT level",
requires="[[paral_kgb]] == 1",
- text="""
+ text=r"""
Relevant only for the band/FFT/k-point parallelisation (see the [[paral_kgb]]
input variable).
[[npfft]] gives the number of processors among which the work load over the
@@ -10678,7 +10679,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of Processors for (Hartree)-Fock exact exchange",
- text="""
+ text=r"""
Relevant only for the k-point/fock parallelisation (option [[paral_kgb]] input
variable).
[[nphf]] gives the number of processors among which the work load over the
@@ -10699,7 +10700,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of Processors at the IMAGE level",
- text="""
+ text=r"""
Relevant only when sets of images are activated (see [[imgmov]] and [[nimage]]
).
[[npimage]] gives the number of processors among which the work load over the
@@ -10722,7 +10723,7 @@ Variable(
defaultval=1,
mnemonics="Number of Processors at the K-Point Level",
requires="[[paral_kgb]] == 1",
- text="""
+ text=r"""
Relevant only for the band/FFT/k-point parallelisation (see the [[paral_kgb]]
input variable).
[[npkpt]] gives the number of processors among which the work load over the
@@ -10749,7 +10750,7 @@ Variable(
defaultval=1,
mnemonics="Number of Processors at the PERTurbation level",
requires="[[paral_rf]] == 1",
- text="""
+ text=r"""
This parameter is used in connection to the parallelization over
perturbations (see [[paral_rf]] ), for a linear response calculation.
[[nppert]] gives the number of processors among which the work load over the
@@ -10767,7 +10768,7 @@ Variable(
defaultval="[[ntypat]]",
mnemonics="Number of PSeudoPotentials",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
Usually, the number of pseudopotentials to be read is equal to the number of
type of atoms. However, in the case an alchemical mixing of pseudopotential is
to be used, often the number of pseudopotentials to be read will not equal the
@@ -10793,7 +10794,7 @@ Variable(
mnemonics='Number of PSeudoPotentials that are "ALCHemical"',
characteristics=['[[INTERNAL_ONLY]]'],
requires="[[ntypalch]]/=0",
- text="""
+ text=r"""
Gives the number of pseudopotentials that are used for alchemical mixing (when
[[ntypalch]] is non-zero):
@@ -10810,7 +10811,7 @@ Variable(
defaultval=1,
mnemonics="Number of Processors at the SPINOR level",
requires="[[paral_kgb]] == 1",
- text="""
+ text=r"""
Can be 1 or 2 (if [[nspinor]] = 2).
Relevant only for the band/FFT/k-point parallelisation (see the [[paral_kgb]]
input variable).
@@ -10836,7 +10837,7 @@ Variable(
mnemonics="Number of PULAY ITerations for SC mixing",
characteristics=['[[DEVELOP]]'],
requires="[[iscf]] in [7,17]",
- text="""
+ text=r"""
Gives the number of previous iterations involved in Pulay mixing (mixing
during electronic SC iterations).
""",
@@ -10851,7 +10852,7 @@ Variable(
defaultval=0,
mnemonics="Number of Particle VELocities",
requires="[[optdriver]] == 3",
- text="""
+ text=r"""
In the context of the electronic stopping power of impinging ion in matter,
[[npvel]] sets the number of the ion velocities to be calculated via linear response.
When [[npvel]] = 0, no stopping power calculation is performed.
@@ -10884,7 +10885,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of PlaneWaves in the KSS file",
- text="""
+ text=r"""
This input variable is used for the preparation of a GW calculation: the GS
run (where [[optdriver]] = 1 and [[nbandkss]]/=0) should be followed with a run
where [[optdriver]] = 3. Also, if [[nbandkss]] = 0, no use of [[npwkss]].
@@ -10911,7 +10912,7 @@ Variable(
dimensions="scalar",
mnemonics="Number of PlaneWaves for SIGma eXchange",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
[[npwsigx]] determines the cut-off energy of the planewave set used to
generate the exchange part of the self-energy operator.
It is an internal variable, determined from [[ecutsigx]].
@@ -10941,7 +10942,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of Q - POINTs",
- text="""
+ text=r"""
Determines whether one q point must be read (See the variable [[qptn]]).
Can be either 0 or 1.
@@ -10963,7 +10964,7 @@ Variable(
defaultval=0,
mnemonics="Number of Q-PoinTs for the Dielectric Matrix",
requires="[[optdriver]] == 3",
- text="""
+ text=r"""
If [[nqptdm]] is equal to 0, the set of q points for computing the dielectric
matrix is determined automatically considering all the possible differences
between the k-points contained in the _KSS file. When [[nqptdm]] is non-zero,
@@ -10983,7 +10984,7 @@ Variable(
dimensions="scalar",
defaultval=16,
mnemonics="Nth - SCaling Function ORDER",
- text="""
+ text=r"""
This variable controls the order of used scaling functions when the Hartree
potential is computed using the Poisson solver (see [[icoulomb]] input
variable). This variable is of seldom use since the default value is large
@@ -11000,7 +11001,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of SHIFTs for K point grids",
- text="""
+ text=r"""
This parameter gives the number of shifted grids to be used concurrently to
generate the full grid of k points. It can be used with primitive grids
defined either from [[ngkpt]] or [[kptrlatt]]. The maximum allowed value of
@@ -11017,7 +11018,7 @@ Variable(
defaultval=1,
mnemonics="Number of SHIFTs for Q point grids",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
This parameter gives the number of shifted grids to be used concurrently to
generate the full grid of q points. It can be used with primitive grids
defined either from [[ngqpt]] or [[qptrlatt]]. The maximum allowed value of
@@ -11033,7 +11034,7 @@ Variable(
dimensions="scalar",
defaultval="[[nsppol]]",
mnemonics="Number of SPin-DENsity components",
- text="""
+ text=r"""
If [[nspden]] = 1, no spin-magnetization the density matrix is diagonal, with
same values spin-up and spin-down (compatible with [[nsppol]] = 1 only, for both
[[nspinor]] = 1 or 2)
@@ -11064,7 +11065,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[pawspnorb]] == 1': 2, 'defaultval': 1}),
mnemonics="Number of SPINORial components of the wavefunctions",
- text="""
+ text=r"""
If [[nspinor]] = 1, usual case: scalar wavefunction (compatible with
([[nsppol]] = 1, [[nspden]] = 1) as well as ([[nsppol]] = 2, [[nspden]] = 2) )
@@ -11084,7 +11085,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of SPin POLarization",
- text="""
+ text=r"""
Give the number of INDEPENDENT spin polarisations, for which there are non-
related wavefunctions. Can take the values 1 or 2.
@@ -11119,7 +11120,7 @@ Variable(
dimensions="scalar",
defaultval=30,
mnemonics="Number of (non-)self-consistent field STEPS",
- text="""
+ text=r"""
Gives the maximum number of cycles (or "iterations") in a SCF or non-SCF run.
Full convergence from random numbers is usually achieved in 12-20 SCF
iterations. Each can take from minutes to hours. In certain difficult cases,
@@ -11154,7 +11155,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of SYMmetry operations",
- text="""
+ text=r"""
Gives number of space group symmetries to be applied in this problem.
Symmetries will be input in array "[[symrel]]" and (nonsymmorphic)
translations vectors will be input in array "[[tnons]]". If there is no
@@ -11203,7 +11204,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of TIME steps",
- text="""
+ text=r"""
Gives the number of molecular dynamics time steps or Broyden structural
optimization steps to be done if [[ionmov]] is non-zero.
Note that at the present the option [[ionmov]] = 1 is initialized with four
@@ -11221,7 +11222,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Number of TIME steps for IMAGE propagation",
- text="""
+ text=r"""
Gives the maximal number of molecular dynamics time steps or structural
optimization steps to be done for the set of images, referred to as 'image-
timesteps'. At each image-timestep, all the images are propagated
@@ -11240,7 +11241,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics='Number of TYPe of atoms that are "ALCHemical"',
- text="""
+ text=r"""
Used for the generation of alchemical pseudopotentials: when [[ntypalch]] is
non-zero, alchemical mixing will be used.
@@ -11266,7 +11267,7 @@ Variable(
defaultval=1,
mnemonics="Number of TYPes of AToms",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
Gives the number of types of atoms.
E.g. for a homopolar system (e.g. pure Si) [[ntypat]] is 1.
@@ -11288,7 +11289,7 @@ Variable(
defaultval="[[ntypat]]-[[ntypalch]]",
mnemonics='Number of TYPe of atoms that are "PURE"',
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
Gives the number of type of atoms that are "pure" when alchemical mixing is
used ([[ntypalch]] /= 0):
@@ -11305,7 +11306,7 @@ Variable(
defaultval=0.0,
mnemonics="NUClear DIPole MOMents",
requires="[[usepaw]] = 1; [[pawcpxocc]] = 2; [[kptopt]] > 2",
- text="""
+ text=r"""
Places an array of nuclear magnetic dipole moments on the atomic positions,
useful for computing the magnetization in the presence of nuclear dipoles and
thus the chemical shielding by the converse method. The presence of these
@@ -11321,7 +11322,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Number of WaveFunctionS HISTory",
- text="""
+ text=r"""
In the wavelet basis set, the ground state is found by direct minimisation.
The algorithm used can be either the steepest descent or the DIIS (Direct Inversion of Iteration Space).
When [[nwfshist]] = 0, the steepest descent is used ( _i.e._ there is no history storage of the previous iterations).
@@ -11339,7 +11340,7 @@ Variable(
topics=['Artificial_expert'],
dimensions="scalar",
mnemonics="Number of Z reduced coordinates that define the spatial CHEMical POTential",
- text="""
+ text=r"""
Defines the number of z reduced coordinates that defines the spatially varying
chemical potential. See the input variable [[chempot]], of which [[nzchempot]]
is the second dimension.
@@ -11355,7 +11356,7 @@ Variable(
mnemonics="OBJect A: list of AToms",
characteristics=['[[INPUT_ONLY]]'],
requires="'[[nobj]] == 1'",
- text="""
+ text=r"""
Gives the list of atoms in object a. This list is specified by giving, for
each atom, its index in the list of coordinates ([[xred]], [[xangst]] or
[[xcart]]), that also corresponds to a type of atom (given by the array type).
@@ -11375,7 +11376,7 @@ Variable(
characteristics=['[[INPUT_ONLY]]', '[[LENGTH]]'],
commentdefault="""[[objaax]] must be provided if ([[nobj]] == 1 and one component of [[objaro]] != 0). Moreover,
[[objaax]] AND [[objbax]] must be provided if ( [[nobj]] == 2 and one component of [[objbro]] != 0 ).""",
- text="""
+ text=r"""
Gives, for each object, the cartesian coordinates of two points (first point:
[[objaax]](1:3) second point: [[objaax]](4:6). By default, given in Bohr
atomic units (1 Bohr=0.5291772108 Angstroms), although Angstrom can be
@@ -11399,7 +11400,7 @@ Variable(
characteristics=['[[INPUT_ONLY]]'],
commentdefault=""" [[objan]] MUST be provided if [[nobj]] == 1.
[[objan]] and [[objbn]] MUST be provided if [[nobj]] == 2.""",
- text="""
+ text=r"""
Gives the number of atoms in object a. The list of atoms is given by the variables [[objaat]].
""",
),
@@ -11413,7 +11414,7 @@ Variable(
defaultval=[1, 1, 1],
mnemonics="OBJect A: Repetition Factors",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives three repetition factors of the objects a.
This gives the opportunity to generate a three-dimensional set of repeated
objects, although a simple one-dimensional repetition will be easily obtained
@@ -11446,7 +11447,7 @@ Variable(
mnemonics="OBJect A: ROtations",
characteristics=['[[INPUT_ONLY]]'],
commentdefault="(no rotation)",
- text="""
+ text=r"""
Give, for each object, the angles of rotation in degrees to be applied to the
corresponding object.
The rotation is applied before the translation, and the axis is defined by the
@@ -11471,7 +11472,7 @@ Variable(
mnemonics="OBJect A: TRanslations",
characteristics=['[[INPUT_ONLY]]', '[[LENGTH]]'],
commentdefault="(no translation)",
- text="""
+ text=r"""
Give, for each object, the vectors of translations, in cartesian coordinates,
to be applied to the corresponding object. By default, given in Bohr atomic
units (1 Bohr=0.5291772108 Angstroms), although Angstrom can be specified, if
@@ -11499,7 +11500,7 @@ Variable(
mnemonics="OBJect B: list of AToms",
characteristics=['[[INPUT_ONLY]]'],
requires="[[nobj]] == 2",
- text="""
+ text=r"""
Gives the list of atoms in object b. This list is specified by giving, for
each atom, its index in the list of coordinates ([[xred]], [[xangst]] or
[[xcart]]), that also corresponds to a type of atom (given by the array type).
@@ -11520,7 +11521,7 @@ Variable(
characteristics=['[[INPUT_ONLY]]', '[[LENGTH]]'],
commentdefault="""[[objbax]] must be provided if ([[nobj]] == 1 and one component of [[objaro]] != 0). Moreover,
[[objaax]] AND [[objbax]] must be provided if ( [[nobj]] == 2 and one component of [[objbro]] != 0 ).""",
- text="""
+ text=r"""
Gives, for each object, the cartesian coordinates of two points (first point:
[[objbax]](1:3) second point: [[objbax]](4:6). By default, given in Bohr
atomic units (1 Bohr=0.5291772108 Angstroms), although Angstrom can be
@@ -11543,7 +11544,7 @@ Variable(
mnemonics="OBJect B: Number of atoms",
characteristics=['[[INPUT_ONLY]]'],
commentdefault=" [[objan]] and [[objbn]] MUST be provided if [[nobj]] == 2.",
- text="""
+ text=r"""
Gives the number of atoms in either object b. The list of atoms is given by
the variables [[objbat]].
""",
@@ -11558,7 +11559,7 @@ Variable(
defaultval=[1, 1, 1],
mnemonics="OBJect B: Repetition Factors",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives three repetition factors of the objects a or b.
This gives the opportunity to generate a three-dimensional set of repeated
objects, although a simple one-dimensional repetition will be easily obtained
@@ -11591,7 +11592,7 @@ Variable(
mnemonics="OBJect B: ROtations",
characteristics=['[[INPUT_ONLY]]'],
commentdefault="(no rotation)",
- text="""
+ text=r"""
Give, for each object, the angles of rotation in degrees to be applied to the
corresponding object.
The rotation is applied before the translation, and the axis is defined by the
@@ -11616,7 +11617,7 @@ Variable(
mnemonics="OBJect B: TRanslations",
characteristics=['[[INPUT_ONLY]]', '[[LENGTH]]'],
commentdefault="(no translation)",
- text="""
+ text=r"""
Give, for each object, the vectors of translations, in cartesian coordinates,
to be applied to the corresponding object. By default, given in Bohr atomic
units (1 Bohr=0.5291772108 Angstroms), although Angstrom can be specified, if
@@ -11643,7 +11644,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0),
mnemonics="OCCupation numbers",
characteristics=['[[EVOLVING]]'],
- text="""
+ text=r"""
Gives occupation numbers for all bands in the problem. Needed if [[occopt]] == 0
or [[occopt]] == 2. Ignored otherwise. Also ignored when [[iscf]] = -2.
Typical band occupancy is either 2 or 0, but can be 1 for half-occupied band
@@ -11671,7 +11672,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="OCCupation OPTion",
- text="""
+ text=r"""
Controls how input parameters [[nband]], [[occ]], and [[wtk]] are handled.
* [[occopt]] = 0:
@@ -11763,7 +11764,7 @@ Variable(
mnemonics="OMEGA to evaluate Sigma along the Imaginary axis D: MAXimal value",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 4 and [[gwcalctyp]] == 1",
- text="""
+ text=r"""
[[omegasimax]] defines the maximum frequency along the imaginary the axis. In
conjunction with [[nomegasi]], [[omegasimax]] uniquely defines the linear mesh
employed to sample the self-energy along the imaginary axis.
@@ -11780,7 +11781,7 @@ Variable(
mnemonics="OMEGA to evaluate the Sigma Real axis Derivative: MAXimal value",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 4",
- text="""
+ text=r"""
The maximum distance from the KS energy where to evaluate Sigma. Sigma is
evaluated at [ KS_energy - [[omegasrdmax]], KS_energy + [[omegasrdmax]] ]
sampled [[nomegasrd]] times.
@@ -11841,7 +11842,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="OPTions for the DRIVER",
- text="""
+ text=r"""
For each dataset, choose the task to be done, at the level of the "driver"
routine.
@@ -11877,7 +11878,7 @@ Variable(
defaultval=ValueWithConditions({'[[toldff]] or [[tolrff]] != 0': 1, 'defaultval': 2}),
mnemonics="OPTions for the calculation of FORCES",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Allows to choose options for the calculation of forces.
* [[optforces]] = 0: the forces are set to zero, and many steps of the computation of forces are skipped
@@ -11895,7 +11896,7 @@ Variable(
defaultval=1,
mnemonics="OPTion for the calculation of Non-Linear eXchange-Correlation Core Correction",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Allows to choose options for the calculation of non-linear XC correction. At
present, only relevant for the FHI type of pseudopotentials, with pspcod=6.
@@ -11913,7 +11914,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="OPTion for the computation of STRESS",
- text="""
+ text=r"""
If set to 1, the computation of stresses is done, in the SCF case (under the
conditions [[iscf]] > 0, [[prtstm]] == 0, [[positron]] == 0, and either
[[nstep]] >0, or [[usepaw]] == 0 or [[irdwfk]] == 1).
@@ -11935,7 +11936,7 @@ Variable(
requires="""[[usepaw]] == 1
[[kptopt]] == 3
[[NPROC]] == 1""",
- text="""
+ text=r"""
Compute quantities related to orbital magnetization. Currently only the Chern
number calculated.
""",
@@ -11950,7 +11951,7 @@ Variable(
defaultval=ValueWithConditions({'[[wfoptalg]] >= 10 ': -2, 'defaultval': 2}),
mnemonics="ORThogonalisation ALGorithm",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Allows to choose the algorithm for orthogonalisation.
Positive or zero values make two projections per line minimisation, one before
the preconditioning, one after. This is the clean application of the band-by-
@@ -11976,7 +11977,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PAPI OPTion",
- text="""
+ text=r"""
[PAPI](http://icl.cs.utk.edu/papi/index.html) aims to provide the tool
designer and application engineer with a consistent interface and methodology
for use of the performance counter hardware found in most major
@@ -11998,7 +11999,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="activate PARALelization over (paw) ATOMic sites",
- text="""
+ text=r"""
Relevant only for PAW calculations.
This keyword controls the parallel distribution of memory over atomic sites.
Calculations are also distributed using the "kpt-band" communicator.
@@ -12073,7 +12074,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="activate PARALlelization over Response Function perturbations",
- text="""
+ text=r"""
This parameter activates the parallelization over perturbations which can be
used during RF-Calculation. It is possible to use this type of parallelization
in combination to the parallelization over k-points.
@@ -12098,7 +12099,7 @@ Variable(
'defaultval': 1}),
mnemonics="PAW - use ComPleX rhoij OCCupancies",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
The only possible values for [[pawcpxocc]] are 1 or 2.
When [[pawcpxocc]] == 1, "direct" decomposition of total energy cannot be
printed out.
@@ -12129,7 +12130,7 @@ Variable(
defaultval=0,
mnemonics="PAW - add CROSS term in oscillator strengths",
requires="([[optdriver]] == 3 or [[optdriver]] == 4) and [[usepaw]] == 1",
- text="""
+ text=r"""
When **pawcross=1**, the overlap between the plane-wave part of one band and
the on-site part of an other is taken into account in the computation of the
oscillator strengths. Hence, the completeness of the on-site basis is no longer assumed.
@@ -12147,7 +12148,7 @@ Variable(
characteristics=['[[ENERGY]]'],
commentdefault="pawecutdg MUST be specified for PAW calculations.",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
Define the energy cut-off for the fine FFT grid (the "double grid", that
allows one to transfer data from the normal, coarse, FFT grid to the spherical
grid around each atom).
@@ -12178,7 +12179,7 @@ Variable(
defaultval=0,
mnemonics="PAW: print band structure in the FAT-BaND representation",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
For Ground-State calculations and non self-consistent calculations only.
This option can be used to plot band structure. For each atom (specified by
[[natsph]] and [[iatsph]]), each angular momentum, and each spin polarisation,
@@ -12205,7 +12206,7 @@ Variable(
defaultval=10,
mnemonics="PAW - L angular momentum used to CUT the development in moments of the Densitites",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
The expansion of the densities in angular momenta is performed up to
l=[[pawlcutd]].
Note that, for a given system, the maximum value of [[pawlcutd]] is
@@ -12228,7 +12229,7 @@ Variable(
defaultval=10,
mnemonics="PAW - maximum L used in the spherical part MIXing",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
The choice made for this variable determine how the spherical part of the
density is mixed during electronic iterations.
@@ -12284,7 +12285,7 @@ Variable(
defaultval=1,
mnemonics="PAW - Flag for exact computation of gradients of NHAT density in eXchange-Correlation.",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
Relevant only when a GGA exchange-correlation functional is used.
When this flag is activated, the gradients of compensation charge density
(n_hat) are exactly computed (i.e. analytically); when it is deactivated, they
@@ -12306,7 +12307,7 @@ Variable(
defaultval=13,
mnemonics="PAW - Number of PHI angles used to discretize the sphere around each atom.",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
Number of phi angles (longitude) used to discretize the data on the atomic
spheres. This discretization is completely defined by [[pawnphi]] and
[[pawntheta]].
@@ -12322,7 +12323,7 @@ Variable(
defaultval=12,
mnemonics="PAW - Number of THETA angles used to discretize the sphere around each atom.",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
Number of theta angles (latitude) used to discretize the data on the atomic
spheres. This discretization is completely defined by [[pawntheta]] and
[[pawnphi]].
@@ -12338,7 +12339,7 @@ Variable(
defaultval=1,
mnemonics="PAW - only compute Non-Zero LM-moments of the contributions to the density from the spheres",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
Concerns the computation of the contributions to the density from the spheres
(named rho_1 - rho_tild_1).
If set to 0, all lm-moments of the sphere contributions to the density are
@@ -12359,7 +12360,7 @@ Variable(
defaultval=0,
mnemonics="PAW - OPTion for the MIXing of the spherical part",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
In the case of PAW computations, during the self-consistent cycle, ABINIT
mixes the density $\\rho(r)= \\tilde{\\rho}(r) +\\hat{\\rho}(r)$ and the occupancy matrix $\\rho_{ij}$. ($\\tilde{\\rho}(r)$ is
the pseudo density, $\\hat{\\rho}(r)$ is the compensation charge density). It can be
@@ -12388,7 +12389,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PAW - OPTion for the computation of the OSCillator matrix elements",
- text="""
+ text=r"""
Only relevant for GW or Bethe-Salpeter calculations with PAW.
This variable defines the approach used for the evaluation of the oscillator
matrix elements within the PAW formalism. Possible values are 0,1,2.
@@ -12411,7 +12412,7 @@ Variable(
defaultval=5.0,
mnemonics="PAW - spheres OVerLaP allowed (in percentage)",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
When PAW is activated, a localized atomic basis is added to describe wave
functions. Spheres around atoms are defined and they are IN PRINCIPLE not
allowed to overlap. However, a small overlap can be allowed without
@@ -12438,7 +12439,7 @@ Variable(
defaultval=0,
mnemonics="PAW PRinT band",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Forces the output of the all-electron wavefunction for only a single band.
To be used in conjuction with: [[pawprtwf]] = 1 and [[pawprt_k]].
The indexing of the bands start with one for the lowest occupied band and goes up from there.
@@ -12454,7 +12455,7 @@ Variable(
defaultval=0,
mnemonics="PAW PRinT K-point",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Forces the output of the all-electron wavefunction for only a single k-point.
To be used in conjunction with: [[pawprtwf]] = 1 and [[pawprt_b]].
The indexing follows the order in ouptput of the internal variable **kpt** in
@@ -12471,7 +12472,7 @@ Variable(
defaultval=0,
mnemonics="PAW: PRinT total physical electron DENsity",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
**Deprecated:** See the [[prtden]].
""",
),
@@ -12485,7 +12486,7 @@ Variable(
defaultval=0,
mnemonics="PAW: PRinT partial DOS contributions",
requires="[[usepaw]] == 1 and [[prtdos]] == 3",
- text="""
+ text=r"""
This input variable controls the computation and/or printing of contributions
to the PAW partial DOS in _DOS file(s):
@@ -12522,7 +12523,7 @@ Variable(
defaultval=0,
mnemonics="PAW: PRinT VOLume",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
Control print volume and debugging output for PAW in log file or standard
output. If set to 0, the print volume is at its minimum.
**pawprtvol** can have values from -3 to 3:
@@ -12549,7 +12550,7 @@ Variable(
defaultval=0,
mnemonics="PAW: PRinT WaveFunctions",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
This input variable controls the output of the **full** PAW wave functions
including the on-site contributions inside each PAW sphere needed to
reconstruct the correct nodal shape in the augmentation region.
@@ -12578,7 +12579,7 @@ Variable(
defaultval=ValueWithConditions({'[[nspinor]] == 2': 1, 'defaultval': 0}),
mnemonics="PAW - option for SPiN-ORBit coupling",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
When PAW is activated, the **spin-orbit coupling** can be added without the
use of specific PAW datasets (pseudopotentials).
If [[pawspnorb]] = 1, spin-orbit will be added.
@@ -12674,7 +12675,7 @@ Variable(
mnemonics="PAW+macro_UJ, ATom number",
characteristics=['[[DEVELOP]]'],
commentdefault=" i.e. the first atom treated with PAW+U.",
- text="""
+ text=r"""
Determines the atom for which U (or J) should be determined. See also [[macro_uj]].
""",
),
@@ -12688,7 +12689,7 @@ Variable(
defaultval=ValueWithUnit(units='a.u.', value=20),
mnemonics="PAW+macro_UJ, sphere RADius",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
The sphere radius serves to extrapolate the U value calculated at r_paw to a
larger sphere radius. See also [[macro_uj]]. As most projector functions are
localized within r_paw to ≈80%, 20 a.u. contains ≈100% of the wavefunction and
@@ -12705,7 +12706,7 @@ Variable(
defaultval=ValueWithUnit(units='eV', value=0.1),
mnemonics="PAW+macro_UJ, potential shift (V)",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Amplitude of the potential shift for the determination of U (or J). See also [[macro_uj]].
""",
),
@@ -12719,7 +12720,7 @@ Variable(
defaultval=1,
mnemonics="PAW - option for the USE of CPrj in memory (cprj=WF projected with NL projector)",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
When PAW is activated, the computation of cprj arrays is memory and time
consuming.
When [[pawusecp]] = 0, then the cprj are never kept in memory, they are
@@ -12742,7 +12743,7 @@ Variable(
defaultval=1,
mnemonics="PAW - choice for eXchange-Correlation DEVelopment (spherical part)",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
* If set to 0, the exchange-correlation term in the spherical part of energy is totally computed on the angular mesh
* If set to 1, the exchange-correlation term in the spherical part of energy is developed onto lm-moments at order 1
* If set to 2, the exchange-correlation term in the spherical part of energy is developed onto lm-moments at order 2
@@ -12777,7 +12778,7 @@ Variable(
dimensions="scalar",
defaultval=20,
mnemonics="PHonons: Number of DIVisions for sampling the SMallest segment",
- text="""
+ text=r"""
This variable is used in conjunction with [[ph_nqpath]] and [[ph_qpath]] to
define the q-path used for phonon band structures and phonon linewidths. It
gives the number of points used to sample the smallest segment in the q-path
@@ -12793,7 +12794,7 @@ Variable(
dimensions=[3],
defaultval=[20, 20, 20],
mnemonics="PHonons: Number of Grid points for Q-PoinT mesh.",
- text="""
+ text=r"""
This variable defines the q-mesh used to compute the phonon DOS and the
Eliashberg function via Fourier interpolation.
Related input variables: [[ph_qshift]] and [[ph_nqshift]].
@@ -12808,7 +12809,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PHonons: Number of Q-points defining the PATH",
- text="""
+ text=r"""
This integer defines the number of points in the [[ph_qpath]] array.
""",
),
@@ -12821,7 +12822,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="PHonons: Number of Q-SHIFTs",
- text="""
+ text=r"""
This variable defines the number of shifts in the q-mesh used for the phonon
DOS and for the Eliashberg functions (see [[ph_ngqpt]]). If not given, the
code assumes a Gamma-centered mesh. The shifts are specified by [[ph_qshift]].
@@ -12837,7 +12838,7 @@ Variable(
defaultval="None",
mnemonics="Phonons: Q-PATH",
requires="specified([[ph_nqpath]])",
- text="""
+ text=r"""
This array contains the list of special q-points used to construct the q-path
used to (Fourier) interpolate phonon band structures and phonon linewidths.
See also [[ph_nqpath]] and [[ph_ndivsm]].
@@ -12853,7 +12854,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="PHonons: Q-SHIFTs for mesh.",
requires="[[ph_nqshift]]",
- text="""
+ text=r"""
This array gives the shifts to be used to construct the q-mesh for computing
the phonon DOS and the Eliashberg functions (see also [[ph_nqshift]]).
If not given, a Gamma-centered mesh is used.
@@ -12870,7 +12871,7 @@ Variable(
mnemonics="PHonons: SMEARing factor",
characteristics=['[[ENERGY]]'],
requires="[[ph_intmeth]] == 1",
- text="""
+ text=r"""
The gaussian broadening used for the integration of the phonon DOS and the
Eliashberg function. See also [[ph_intmeth]] and [[ph_ngqpt]].
""",
@@ -12885,7 +12886,7 @@ Variable(
defaultval="0.1 meV",
mnemonics="PHonons: frequency(W) STEP.",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
The step used to generate the (linear) frequency mesh for the phonon DOS and
the Eliashberg function. The extrema of the mesh are automatically computed by the code.
""",
@@ -12900,7 +12901,7 @@ Variable(
defaultval="[[ntypat]]",
mnemonics="Path Integral fictitious MASSes",
requires="[[imgmov]] = 9 or 13",
- text="""
+ text=r"""
Only relevant if [[imgmov]] = 9 or 13 (Path-Integral Molecular Dynamics).
Gives the fictitious masses ( [[cite:Marx1996]]) in atomic mass units for each kind of atom in cell. These masses are the inertial masses used in performing Path Integral Molecular
Dynamics (PIMD), they are different from the true masses ([[amu]]) used to
@@ -12922,7 +12923,7 @@ Variable(
defaultval=0,
mnemonics="Path-Integral Molecular Dynamics: CONSTRAINT to be applied on a reaction coordinate",
requires="[[imgmov]] = 9 or 13",
- text="""
+ text=r"""
Only relevant for Path-Integral Molecular Dynamics.
Selects a constraint to be applied during the PIMD trajectory. The constraint
is holonomic (it is a relation between the position variables). In practice,
@@ -12952,7 +12953,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Path Integral coordinate TRANSFORMation",
- text="""
+ text=r"""
Only relevant if [[imgmov]] = 9 or 13 (Path-Integral Molecular Dynamics).
Coordinate transformation used in the integration of the Path Integral
Molecular Dynamics equations of motion. The transformation, with an
@@ -12978,7 +12979,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions BAND Final",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the upper band to include in the calculation of Wannier functions
""",
@@ -12993,7 +12994,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions BAND Initial",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the lower band to include in the calculation of Wannier functions
""",
),
@@ -13007,7 +13008,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions COMPUTATION",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Activate computation of Projected Local Orbital Wannier functions (PLO
Wannier) and corresponding band structure. Variables [[plowan_bandi]],
@@ -13036,7 +13037,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions, Index of ATOM",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the indices of the [[plowan_natom]] atoms on which the projections will be done.
""",
@@ -13051,7 +13052,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions, Index of Translation.",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Requires [[plowan_realspace]] to be greater than 0 and [[plowan_nt]] to be
greater than 0. Precise a given set of selected real space translation by
using the real space vectors basis. These atoms are used to define Wannier
@@ -13069,7 +13070,7 @@ Variable(
defaultval=-1,
mnemonics="Projected Local Orbital WANnier functions, L values to use for CALCulation",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the [[plowan_nbl]] values of angular momenta for each atom, in the order
of the atoms as given in [[plowan_iatom]].
""",
@@ -13084,7 +13085,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions, Number of ATOMs",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the number of atoms on which the projection will be done
""",
),
@@ -13098,7 +13099,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions, NumBer of L values",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the total number of angular momenta (over all atoms) to compute the projections.
""",
),
@@ -13113,7 +13114,7 @@ Variable(
mnemonics="""Projected Local Orbital WANnier functions, Number of Translation on which the real space values of
energy are computed""",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Requires [[plowan_realspace]] to be greater than 0. Gives a number of selected
atoms. These atoms are used to define Wannier functions in real space. These
real space Wannier functions are used as a basis to compute the Hamiltonian.
@@ -13129,7 +13130,7 @@ Variable(
defaultval=-1,
mnemonics="Projected Local Orbital WANnier functions, PROJectors values to use for CALCulation",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Gives the [[plowan_nbl]] values of projectors for each atom, in the order of
the atoms as given in [[plowan_iatom]]. The index i for the projectors refers
to the ith number on line orbitals of the PAW atomic data file.
@@ -13145,7 +13146,7 @@ Variable(
defaultval=0,
mnemonics="Projected Local Orbital WANnier functions, activate REAL SPACE calculation.",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Can take the following values:
* 0 --> Default value: do not activate calculation of real space Wannier functions.
@@ -13164,7 +13165,7 @@ Variable(
dimensions=[3],
defaultval=MultipleValue(number=3, value=0),
mnemonics="POLarization for CENtrosymmetric geometry",
- text="""
+ text=r"""
When doing a finite electric displacement field calculation, if the structure
is centrosymmetric but the polarization is non-zero (such as for AlAs), this
non-zero polarization should be specified as [[polcen]] (in REDUCED
@@ -13181,7 +13182,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="POSitron computation of DOPPLER broadening",
- text="""
+ text=r"""
Relevant only when [[positron]]/=0.
This input parameter activates the calculation of the Doppler broadening of
the electron-positron annihilation radiation.
@@ -13202,7 +13203,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="POSITRON calculation",
- text="""
+ text=r"""
This input parameter can be positive or negative.
Negative values for [[positron]] are only relevant for PAW calculations.
Electron-positron correlation functional is defined by [[ixcpositron]].
@@ -13339,7 +13340,7 @@ Variable(
dimensions="scalar",
defaultval=50,
mnemonics="POSitron calculation: max. Number of STEPs for the two-component DFT",
- text="""
+ text=r"""
Relevant only when [[positron]]<0.
Sets the maximum number of electronic/positronic iterations that, when
reached, will cause the two-component DFT SCF cycle to stop.
@@ -13358,7 +13359,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="POSitron calculation: OCCupation number for the positron",
- text="""
+ text=r"""
Relevant only when [[positron]]/=0.
Sets the occupation number for the positron. Has to be <=1.
Changing [[posocc]] is only useful for bulk calculation when one wants to
@@ -13377,7 +13378,7 @@ Variable(
defaultval=ValueWithConditions({'[[postoldff]] = 0': 1e-06, 'defaultval': 0.0}),
mnemonics="POSitron calculation: TOLerance on the DiFference of total Energy",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Relevant only when [[positron]]<0.
Sets a tolerance for absolute difference of total energy (of
_ions+electrons+positron_ system) that, when reached, will cause the SCF cycle
@@ -13398,7 +13399,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="POSitron calculation: TOLerance on the DiFference of Forces",
- text="""
+ text=r"""
Relevant only when [[positron]] < 0.
Sets a tolerance for absolute difference of maximum force (in hartree/Bohr) acting on ions (due
to _ions+electrons+positron_ system) that, when reached, will cause the SCF
@@ -13418,7 +13419,7 @@ Variable(
mnemonics="Plasmon Pole Model FReQuency",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
**In plasmon-pole calculations**
Usually only effective if GW corrections are evaluated using the plasmon-pole
@@ -13468,7 +13469,7 @@ Variable(
defaultval=1,
mnemonics="Plasmon Pole MODEL",
requires="[[optdriver]] in [3,4]",
- text="""
+ text=r"""
* [[ppmodel]] = 1: PP model of Godby and Needs [[cite:Godby1989]].
* [[ppmodel]] = 2: PP model of Hybertsen and Louie [[cite:Hybertsen1986]].
* [[ppmodel]] = 3: PP model of W. von der Linden and P. Horsh [[cite:vonderLinden1988]].
@@ -13498,7 +13499,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PREPAre Non-Linear response calculation",
- text="""
+ text=r"""
The computation of third-order derivatives from the 2n+1 theorem requires the
first-order wavefunctions and densities obtained from a linear response
calculation. The standard approach in a linear response calculation is:
@@ -13531,7 +13532,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PREPAre GKK calculation",
- text="""
+ text=r"""
The calculation of electron-phonon coupling quantities requires the presence
of all the perturbations (all atoms in all directions) for the chosen set of
(irreducible) q-points. To impose this and prevent ABINIT from using symmetry
@@ -13549,7 +13550,7 @@ Variable(
defaultval=0,
mnemonics="PREPare Self-Consistent PHONon calculation",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Print PCINFO, PHFREQ, and PHVEC files, for use with self-consistent phonon
runs, after a perturbation calculation. Only prints out files for the present
q-point, and there is presently no tool to symmetrize or merge these files, so
@@ -13566,7 +13567,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT 1-DiMensional potential and density",
- text="""
+ text=r"""
If set >= 1, provide one-dimensional projection of potential and density, for
each of the three axis. This corresponds to averaging the potential or the
density on bi-dimensional slices of the FFT grid.
@@ -13582,7 +13583,7 @@ Variable(
defaultval=0,
mnemonics="PRinT by ATom LIST of ATom",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
This is an array of the numbers associated to the index atoms that the user
want to print in the output or log files, this is useful when you have a large
number of atoms and you are only interested to follow specific atoms, the
@@ -13600,7 +13601,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT Band-By-Band decomposition",
- text="""
+ text=r"""
If [[prtbbb]] is 1, print the band-by-band decomposition of Born effective
charges and localization tensor, in case they are computed. See [[cite:Ghosez2000]].
""",
@@ -13615,7 +13616,7 @@ Variable(
defaultval=0,
mnemonics="PRinT output for BoLTZTRaP code",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Print out geometry _BLZTRP_GEOM and eigenenergy _BLZTRP_EIGEN files for
the [BoltzTraP code](https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/) by Georg Madsen.
""",
@@ -13630,7 +13631,7 @@ Variable(
defaultval=0,
mnemonics="PRinT Crystallographic Information File",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
If set to 1, a CIF file is output with the crystallographic data for the
present run (cell size shape and atomic positions).
""",
@@ -13644,7 +13645,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[nimage]] > 1': 0, 'defaultval': 1}),
mnemonics="PRinT the DENsity",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of electron density in real
space rho(r), in units of electrons/Bohr^3.
If [[ionmov]] == 0, the name of the density file will be the root output name,
@@ -13723,7 +13724,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'defaultval': 1}),
mnemonics="PRinT integral of DENsity inside atomic SPHeres",
- text="""
+ text=r"""
When this flag is activated, values of integral(s) of total density inside
sphere(s) around each atom are printed in output file (for each spin
component). Spheres around atoms are defined by a radius given by [[ratsph]] keyword.
@@ -13751,7 +13752,7 @@ Variable(
defaultval=0,
mnemonics="PRinT DIPOLE",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Print out dipole of unit cell, calculated in real space for the primitive cell
only. Under development.
""",
@@ -13765,7 +13766,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Density Of States",
- text="""
+ text=r"""
Provide output of Density of States if set to 1, 2 or 3. Can either use a
smearing technique ([[prtdos]] = 1), or the tetrahedron method ([[prtdos]] = 2).
If [[prtdos]] = 3, provide output of Local Density of States inside a sphere
@@ -13849,7 +13850,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Density Of States with M decomposition",
- text="""
+ text=r"""
Relevant only when [[prtdos]] = 3.
If set to 1, the m-decomposed LDOS is delivered in DOS file.
Note that [[prtdosm]] computes the M-resolved partial dos for complex
@@ -13870,7 +13871,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[nimage]] > 1': 0, 'defaultval': 1}),
mnemonics="PRinT Electron BANDS",
- text="""
+ text=r"""
This option activates the output of the electron eigenvalues. Possible values:
* 0- Disable the output of the band energies.
@@ -13890,7 +13891,7 @@ Variable(
defaultval=0,
mnemonics="PRint Electric Field Gradient",
requires="[[usepaw]] == 1, [[quadmom]]",
- text="""
+ text=r"""
If nonzero, calculate the electric field gradient at each atomic site in the unit cell.
Using this option requires [[quadmom]] to be set as well.
Values will be written to main output file (search for Electric Field Gradient).
@@ -13914,7 +13915,7 @@ Variable(
defaultval=0,
mnemonics="PRint EFfective MASs data",
requires="[[efmas]] == 1",
- text="""
+ text=r"""
If 1, at the end of an effective mass calculation ([[efmas]] = 1), create a file *_EFMAS, that contains the generalized second-order k-derivatives, see Eq.(66) in [[cite:Laflamme2016]], in view of further processing.
""",
),
@@ -13927,7 +13928,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[nimage]] > 1': 0, 'defaultval': 1}),
mnemonics="PRinT EIGenenergies",
- text="""
+ text=r"""
If set to 1, a file *_EIG, containing the k-points and one-electron eigenvalues is printed.
""",
),
@@ -13940,7 +13941,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT Electron Localization Function (ELF)",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of ELF in real space elf(r).
This is a dimensionless quantity bounded between 0 and 1.
The name of the ELF file will be the root output name, followed by _ELF.
@@ -13974,7 +13975,7 @@ Variable(
defaultval=0,
mnemonics="PRinT Fermi Contact term",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
* If set to 1, print the Fermi contact interaction at each nuclear site, that is, the electron density at each site. The result appears in the main output file (search for FC). Note that this calculation is different than what is done by cut3d, because it also computes the PAW on-site corrections in addition to the contribution from the valence pseudo-wavefunctions.
""",
),
@@ -13987,7 +13988,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT FULL 1st-order WaveFunction",
- text="""
+ text=r"""
If set to 1, the output _1WF files will contain the full 1st-order wavefunctions, for both valence and conduction bands.
Otherwise, the _1WF files are not really 1st-order perturbed wavefunctions, but merely a set of perturbed wavefunctions that yield the correct perturbed density.
This is used when one expect to perform post-processing of the 1st-order wavefunctions.
@@ -14002,7 +14003,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT Fermi SURFace file",
- text="""
+ text=r"""
If set to 1, provide Fermi surface file in the BXSF format (Xcrysden) If
[[prtfsurf]] = 1, a _BXSF file readable by [ XCrySDen ](http://www.xcrysden.org)
will be produced at the end of the calculation. The file contains information
@@ -14026,7 +14027,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Gradient of electron DENsity",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of gradient of electron density
in real space grho(r), in units of Bohr^-(5/2).
The names of the gradient of electron density files will be the root output
@@ -14045,7 +14046,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the GEOmetry analysis",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of geometrical analysis (bond
lengths and bond angles). The value of [[prtgeo]] is taken by the code to be
the maximum coordination number of atoms in the system.
@@ -14074,7 +14075,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the GKK matrix elements file",
- text="""
+ text=r"""
If set to 1, provide output of electron-phonon "gkk" matrix elements, for
further treatment by mrggkk utility or anaddb utility. Note that symmetry will
be disabled for the calculation of the perturbation, forcing the inclusion of
@@ -14091,7 +14092,7 @@ Variable(
dimensions="scalar",
defaultval="prtgsr = 0",
mnemonics="PRinT the GSR file",
- text="""
+ text=r"""
If set to 1, ABINIT will produce a GSR file at the end of the GS calculation.
The GSR file contains the most important GS results (band structure, forces,
stresses, electronic density). The GSR file can be read by AbiPy and used for further post-processing.
@@ -14107,7 +14108,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Kinetic energy DENsity",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of kinetic energy density in
real space tau(r), in units of Bohr^-5.
The name of the kinetic energy density file will be the root output name, followed by _KDEN.
@@ -14128,7 +14129,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the K-PoinTs sets",
- text="""
+ text=r"""
If set /= 0, proceeds to a detailed analysis of different k point grids.
Works only if [[kptopt]] is positive, and neither [[kptrlatt]] nor [[ngkpt]]
are defined. ABINIT will stop after this analysis.
@@ -14165,7 +14166,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the Laplacian of electron DENsity",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of Laplacian of electron density
in real space grho(r), in units of Bohr^-(7/2).
The name of the Laplacian of electron density file will be the root output name, followed by _LDEN.
@@ -14183,7 +14184,7 @@ Variable(
defaultval=0,
mnemonics="PRint NABLA",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
* If set to 1, calculate the matrix elements and write it in file _OPT to be read by the code conducti (see [[cite:Mazevet2010]]).
""",
),
@@ -14197,7 +14198,7 @@ Variable(
defaultval=0,
mnemonics="PRinT NESTing function",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
If set to 1, the nesting function for the k-point grid is printed. For the
moment the path in q space for the nesting function is fixed, but will become
an input as well.
@@ -14212,7 +14213,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="PRinT PHonon BANDS",
- text="""
+ text=r"""
This option activates the output of the phonon frequencies in the EPH code.
Possible values:
@@ -14234,7 +14235,7 @@ Variable(
defaultval=1,
mnemonics="PRinT the PHonon Density Of States",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Print the phonon density of states. It is activated by default when [[optdriver]] == 7.
Note also that this variable activates the computation of the generalized Eliashberg function
@@ -14250,7 +14251,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT PHonon iso-SURFace",
- text="""
+ text=r"""
Print a bxsf file (Xcrysden format) with the (interpolated) phonon frequencies
computed of the q-mesh determined by [[ph_ngqpt]]. The file can be use to
visualize isosurfaces with Xcrysden or other similar tools supporting the bxsf
@@ -14268,7 +14269,7 @@ Variable(
defaultval=0,
mnemonics="PRinT POSCAR file",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Print out VASP-style POSCAR and FORCES files, for use with PHON or frophon
codes for frozen phonon calculations. See the associated script in
{% modal ../scripts/post_processing/phondisp2abi.py %} for further details on
@@ -14284,7 +14285,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT total POTential",
- text="""
+ text=r"""
If set >=1, provide output of the total (Kohn-Sham) potential (sum of local
pseudo-potential, Hartree potential, and xc potential).
@@ -14310,7 +14311,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRint the PSPS file",
- text="""
+ text=r"""
If set to 1, the code produces a netcdf file (PSPS.nc) with the internal
tables used by Abinit to apply the pseudopotential part of the KS Hamiltonian.
The data can be visualized with AbiPy. if prtpsps is set to -1, the code will
@@ -14326,7 +14327,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the SPin CURrent density",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of the current density of
different direction spins (x,y,z) in the whole unit cell. Should require
spinorial wave functions [[nspinor]] = 2. Experimental: this does not work yet.
@@ -14341,7 +14342,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the STM density",
- text="""
+ text=r"""
If set to 1 or a larger value, provide output of the electron density in real
space rho(r), made only from the electrons close to the Fermi energy, in a
range of energy (positive or negative), determined by the (positive or
@@ -14387,7 +14388,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT the SUSCEPtibility file (the irreducible polarizability)",
- text="""
+ text=r"""
If set to 0, no _SUSC file will be produced after the screening calculation,
only the _SCR file will be output.
""",
@@ -14401,7 +14402,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT V CouLoMB",
- text="""
+ text=r"""
If set >= 0 outputs a file with the Coulomb potential, defined as Hartree +
local Pseudopotential.
@@ -14421,7 +14422,7 @@ Variable(
defaultval=0,
mnemonics="PRinT Van Der Waals file",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Print out a NetCDF file containing a vdW-DF kernel.
""",
),
@@ -14434,7 +14435,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT V_HArtree",
- text="""
+ text=r"""
If set >=1, provide output of the Hartree potential.
If [[ionmov]] == 0, the name of the potential file will be the root output name,
@@ -14459,7 +14460,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT V_HXC",
- text="""
+ text=r"""
If set >=1, provide output of the sum of the Hartree potential and xc potential.
If [[ionmov]] == 0, the name of the potential file will be the root output name,
@@ -14484,7 +14485,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT VOLume",
- text="""
+ text=r"""
Control the volume of printed output. In particular, this concerns the
explicit echo of eigenenergies and residuals for all bands and k points in the
main output file. Also, the analysis of the value and location of the maximal
@@ -14526,7 +14527,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT VOLume for IMaGes",
- text="""
+ text=r"""
Control the volume of printed output when an algorithm using images of the
cell is used ([[nimage]] > 1).
When such an algorithm is activated, the printing volume (in output file) can
@@ -14547,7 +14548,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT V_PSeudoPotential",
- text="""
+ text=r"""
If set >=1, provide output of the local pseudo potential.
If [[ionmov]] == 0, the name of the potential file will be the root output name, followed by _VPSP.
@@ -14570,7 +14571,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT V_XC",
- text="""
+ text=r"""
If set >=1, provide output of the exchange-correlation potential.
If [[ionmov]] == 0, the name of the potential file will be the root output name,
@@ -14672,7 +14673,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[nimage]] > 1': 0, 'defaultval': 1}),
mnemonics="PRinT the WaveFunction",
- text="""
+ text=r"""
If [[prtwf]] = 1, provide output of wavefunction and eigenvalue file
The file structure of this unformatted output file is described in [[help:abinit#wfkfile|this section]].
For a standard ground-state calculation, the name of the wavefunction file
@@ -14764,7 +14765,7 @@ Variable(
defaultval=0,
mnemonics="PRinT Wavefunction file on the FULL mesh",
requires="[[prtwf]] == 1",
- text="""
+ text=r"""
If set to 1 in a ground-state calculation, the code will output another WFK
file (with extension FULL_WFK) containing the wavefunctions in the full BZ as
well as a text file with the tables used for the tetrahedron method. Note that
@@ -14783,7 +14784,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="PRinT an XML output",
- text="""
+ text=r"""
Create an XML output with common values. The corresponding DTD is distributed
in sources as extras/post_processing/abinitRun.dtd. All the DTD is not yet
implemented and this one is currently restricted to ground-state computations
@@ -14800,7 +14801,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0),
mnemonics="PoinT CHARGEs",
requires="[[usepaw]] == 1 and [[prtefg]]>=3",
- text="""
+ text=r"""
* Array of point charges, in atomic units, of the nuclei. In the normal computation of electric field gradients (see [[prtefg]]) the ionic contribution is calculated from the core charges of the atomic sites. Thus for example in a PAW data set for oxygen where the core is $1s^{2}$, the core charge is +6 (total nuclear charge minus core electron charge). In point charge models, which are much less accurate than PAW calculations, all atomic sites are treated as ions with charges determined by their valence states. In such a case oxygen almost always would have a point charge of -2. The present variable taken together with [[prtefg]] performs a full PAW computation of the electric field gradient and also a simple point charge computation. The user inputs whatever point charges he/she wishes for each atom type.
""",
),
@@ -14814,7 +14815,7 @@ Variable(
defaultval=0,
mnemonics="PoinT GROUP number for the MAgnetic space group",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable characterizes a Shubnikov type III magnetic space group
(anti-ferromagnetic space group). The user is advised to consult [[cite:Bradley1972]].
A Shubnikov type III magnetic space group might be defined by its Fedorov
@@ -14838,7 +14839,7 @@ Variable(
defaultval=MultipleValue(number=3, value=1.0),
mnemonics="Particle VELocity MAXimum",
requires="[[optdriver]] == 3",
- text="""
+ text=r"""
When [[npvel]] is larger than 0, it performs electronic stopping power
calculations on a velocity grid along the direction determined by [[pvelmax]].
The vector [[pvelmax]] defines both the direction and the maximum velocity.
@@ -14855,7 +14856,7 @@ Variable(
defaultval="40%",
mnemonics="Plane Wave UNBALancing: THRESHold for balancing procedure",
requires="[[paral_kgb]] == 1",
- text="""
+ text=r"""
This parameter (in %) activates a load balancing procedure when the
distribution of plane wave components over MPI processes is not optimal. The
balancing procedure is activated when the ratio between the number of plane
@@ -14872,7 +14873,7 @@ Variable(
dimensions=['[[nnos]]'],
defaultval=MultipleValue(number=None, value=10.0),
mnemonics="Q thermostat MASS",
- text="""
+ text=r"""
This are the masses of the chains of [[nnos]] thermostats to be used when
[[ionmov]] = 13 (Molecular Dynamics) or [[imgmov]] = 13 (Path Integral Molecular
Dynamics).
@@ -14896,7 +14897,7 @@ Variable(
mnemonics="Q-wavevector of the PERTurbation",
characteristics=['[[DEVELOP]]'],
requires="[[vprtrb]]",
- text="""
+ text=r"""
Gives the wavevector, in units of reciprocal lattice primitive translations,
of a perturbing potential of strength [[vprtrb]]. See [[vprtrb]] for more
explanation.
@@ -14912,7 +14913,7 @@ Variable(
defaultval=[0, 0, 0],
mnemonics="Q PoinT",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Only used if [[nqpt]] = 1.
Combined with [[qptnrm]], define the q vector [[qptn]](1:3) in the case
@@ -14932,7 +14933,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0.0),
mnemonics="Q-PoinTs for the Dielectric Matrix",
requires="[[optdriver]] == 3 and [[nqptdm]]!=0",
- text="""
+ text=r"""
[[qptdm]] contains the set of q points used in the screening part of ABINIT,
instead of the automatic generation of the q points when [[nqptdm]] = 0. These q
points are given in terms of reciprocal space primitive translations (**not** in
@@ -14951,7 +14952,7 @@ Variable(
mnemonics="Q-PoinT re-Normalized",
characteristics=['[[INTERNAL_ONLY]]'],
requires="[[nqpt]] == 1",
- text="""
+ text=r"""
Only used if [[nqpt]] = 1.
In ground-state calculation, the vector [[qptn]](1:3) is added to each
@@ -14982,7 +14983,7 @@ Variable(
defaultval=1.0,
mnemonics="Q PoinTs NoRMalization",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Only used if [[nqpt]] = 1 and [[qptopt]] = 0
Provides re-normalization of [[qpt]]. Must be positive, non-zero. The actual q
@@ -14999,7 +15000,7 @@ Variable(
defaultval=0,
mnemonics="QPoinTs OPTion",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Only used if [[nqpt]] = 1.
Controls the set up to generate the Q point [[qptn]](1:3) to be used for the
@@ -15049,7 +15050,7 @@ Variable(
mnemonics="Q - PoinTs grid: Real space LATTice",
characteristics=['[[INPUT_ONLY]]'],
excludes="[[ngqpt]]",
- text="""
+ text=r"""
This input variable is used only when [[qptopt]] is positive. It partially
defines the q point grid. The other piece of information is contained in
[[shiftq]]. [[qptrlatt]] cannot be used together with [[ngqpt]].
@@ -15076,7 +15077,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0),
mnemonics="QUADrupole MOMents",
requires="[[usepaw]] == 1 and [[prtefg]]>=1",
- text="""
+ text=r"""
* Array of quadrupole moments, in barns, of the nuclei. These values are used in conjunction with the electric field gradients computed with [[prtefg]] to calculate the quadrupole couplings in MHz, as well as the asymmetries. Note that the electric field gradient at a nuclear site is independent of the nuclear quadrupole moment, thus the quadrupole moment of a nucleus can be input as 0, and the option [[prtefg]] = 2 used to determine the electric field gradient at the site.
""",
),
@@ -15089,7 +15090,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="RANDOM ATomic POSitions",
- text="""
+ text=r"""
Control the inner coordinates, which can be generated randomly by using 4
different methods depending ont its value
(0) if zero, no random generation and xred are taken as they have been introduced by the user
@@ -15109,7 +15110,7 @@ Variable(
dimensions=['[[ntypat]]'],
defaultval=ValueWithConditions({'[[usepaw]] == 1': '[[AUTO_FROM_PSP]]', 'defaultval': 2.0}),
mnemonics="Radii of the ATomic SPHere(s)",
- text="""
+ text=r"""
Relevant only when [[prtdos]] = 3 or [[prtdensph]] = 1.
When [[prtdos]] = 3:
@@ -15154,7 +15155,7 @@ Variable(
defaultval=ValueWithUnit(units='Bohr', value=2.0),
mnemonics="Radii of the ATomic SPHere(s) in the EXTRA set",
characteristics=['[[LENGTH]]'],
- text="""
+ text=r"""
Radius for extra spheres the DOS is projected into. See [[natsph_extra]] and
[[xredsph_extra]] for the number and positions of the spheres.
""",
@@ -15168,7 +15169,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="Radius of the CUT-off for coulomb interaction",
- text="""
+ text=r"""
Truncation of the Coulomb interaction in real space. The meaning of [[rcut]]
is governed by the cutoff shape option [[icutcoul]].
@@ -15186,7 +15187,7 @@ Variable(
defaultval=0,
mnemonics="RECursion - initial guess of the FERMI Energy",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used in Recursion method ([[tfkinfunc]] = 2). In the first SCF calculation it
fixes the initial guess for the Fermi energy.
""",
@@ -15201,7 +15202,7 @@ Variable(
defaultval=1,
mnemonics="RECursion - Grid RATIO",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used in Recursion method ([[tfkinfunc]] = 2). It represents the ratio of the two
grid step: [[recgratio]] = fine_step/coarse_step and it is bigger or equal than
1. It introduces a double-grid system which permits to compute the electronic
@@ -15222,7 +15223,7 @@ Variable(
defaultval=500,
mnemonics="RECursion - Number of point for PATH integral calculations",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used in Recursion method ([[tfkinfunc]] = 2). Determine the number of
discretisation points to compute some path integral in the recursion method;
those path integrals are used to compute the entropy and the eigenvalues
@@ -15239,7 +15240,7 @@ Variable(
defaultval=10,
mnemonics="RECursion - Number of RECursions",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used in Recursion method ([[tfkinfunc]] = 2). Determine the maximum order of
recursion, that is the dimension of the krylov space we use to compute
density. If the precision set by [[rectolden]] is reached before that order,
@@ -15286,7 +15287,7 @@ Variable(
defaultval=0,
mnemonics="RECursion - CUTing Radius",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used in Recursion method ([[tfkinfunc]] = 2). Used to improve the computational
time in the case of the recursion method in a large cell: the density at a
point will be computed with taking account only of a sphere of radius [[recrcut]].
@@ -15302,7 +15303,7 @@ Variable(
defaultval=0,
mnemonics="RECursion - TEST on Electron Gas",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Used in Recursion method ([[tfkinfunc]] = 2). It is used to test an electron gas
by putting the ion potential equal to zero.
""",
@@ -15318,7 +15319,7 @@ Variable(
mnemonics="RECursion - TOLerance on the difference of electronic DENsity",
characteristics=['[[DEVELOP]]'],
commentdefault="Default value to be changed.",
- text="""
+ text=r"""
Used in Recursion method ([[tfkinfunc]] = 2). Sets a tolerance for differences
of electronic density that, reached TWICE successively, will cause one SCF
cycle to stop. That electronic density difference is computed in the infinity
@@ -15336,7 +15337,7 @@ Variable(
defaultval=MultipleValue(number=3, value=0.0),
mnemonics="REDuced Displacement FIELD",
requires="[[berryopt]] = 16, [[red_efield]]",
- text="""
+ text=r"""
In case [[berryopt]] = 16, a reduced finite electric displacement field
calculation is performed. The value of this displacement field, and its
direction is determined by [[red_dfield]]. It must be given in atomic units.
@@ -15354,7 +15355,7 @@ Variable(
defaultval=MultipleValue(number=3, value=0.0),
mnemonics="REDuced Electric FIELD",
requires="[[berryopt]] = 16",
- text="""
+ text=r"""
In case [[berryopt]] = 16, a reduced finite electric displacement field
calculation is performed. In this case, the parameter [[red_efield]] specifies the
initial electric field used on the first iteration, in atomic units.
@@ -15372,7 +15373,7 @@ Variable(
defaultval=MultipleValue(number=3, value=0.0),
mnemonics="REDuced Electric FIELD BAR",
requires="[[berryopt]] = 14",
- text="""
+ text=r"""
In case [[berryopt]] = 14, a reduced finite electric field calculation is
performed. The magnitude and direction of this electric field are determined
by [[red_efieldbar]]. It must be given in atomic units.
@@ -15389,7 +15390,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="RESTART from (X,F) history",
- text="""
+ text=r"""
Control the restart of a molecular dynamics or structural optimization job.
**restartxf >0 (Deprecated) **:The code reads from the input wf file, the
@@ -15441,7 +15442,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function: 2nd Derivative of wavefunctions with respect to K",
- text="""
+ text=r"""
If is equal to 1, activates computation of second derivatives of wavefunctions with respect to
wavevectors (ipert = natom+10 is activated). This is not strictly a response function but is a needed
auxiliary quantity in the calculations of 3rd-order derivatives of the energy
@@ -15464,7 +15465,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function: mixed 2nd Derivative of wavefunctions with respect to K and electric field",
- text="""
+ text=r"""
If is equal to 1, activates computation of mixed second derivatives of wavefunctions with respect to
wavevector and electric field (ipert = natom+11 is activated). This is not strictly a response function
but is a needed auxiliary quantity in the calculations of 3rd-order derivatives of the energy
@@ -15481,7 +15482,7 @@ Variable(
dimensions=[3],
defaultval=[1, 1, 1],
mnemonics="Response Function (2nd order Sternheimer equation): 1st PERTurbation DIRection",
- text="""
+ text=r"""
Gives the directions of the 1st perturbation to be considered when solving the 2nd order Sternheimer equation.
The three elements corresponds to the three primitive vectors, either in real
space (phonon calculations), or in reciprocal space ($\,d/ \,d k$, homogeneous
@@ -15500,7 +15501,7 @@ Variable(
dimensions=[3],
defaultval=[1, 1, 1],
mnemonics="Response Function (2nd order Sternheimer equation): 2nd PERTurbation DIRection",
- text="""
+ text=r"""
Gives the directions of the 2nd perturbation to be considered when solving the 2nd order Sternheimer equation.
The three elements corresponds to the three primitive vectors, either in real
space (phonon calculations), or in reciprocal space ($\,d/ \,d k$, homogeneous
@@ -15519,7 +15520,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function: Acoustic Sum Rule",
- text="""
+ text=r"""
Control the evaluation of the acoustic sum rule in effective charges and
dynamical matrix at Gamma within a response function calculation (not active
at the level of producing the DDB, but at the level of the phonon
@@ -15545,7 +15546,7 @@ Variable(
dimensions=[2],
defaultval=[1, 1],
mnemonics="Response Function: ATomic POLarisation",
- text="""
+ text=r"""
Control the range of atoms for which displacements will be considered in
phonon calculations (atomic polarizations).
These values are only relevant to phonon response function calculations.
@@ -15573,7 +15574,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function with respect to Derivative with respect to K",
- text="""
+ text=r"""
Activates computation of derivatives of ground state wavefunctions with
respect to wavevectors. This is not strictly a response function but is a
needed auxiliary quantity in the electric field calculations (see [[rfelfd]]).
@@ -15593,7 +15594,7 @@ Variable(
dimensions=[3],
defaultval=[0, 0, 0],
mnemonics="Response Function: DIRections",
- text="""
+ text=r"""
Gives the directions to be considered for response function calculations (also
for the Berry phase computation of the polarization, see the [[berryopt]]
input variable).
@@ -15616,7 +15617,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function with respect to the ELectric FielD",
- text="""
+ text=r"""
Turns on electric field response function calculations. Actually, such
calculations requires first the non-self-consistent calculation of derivatives
with respect to k, independently of the electric field perturbation itself.
@@ -15644,7 +15645,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function with respect to MAGNetic B-field perturbation",
- text="""
+ text=r"""
[[rfmagn]] allows one to run response function calculations with respect to
external magnetic field if set to 1. Currently, orbital magnetism is not taken into
account and the perturbing potential has Zeeman form.
@@ -15659,7 +15660,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="Response Function METHod",
- text="""
+ text=r"""
Selects method used in response function calculations. Presently, only abs([[rfmeth]]) = 1 is
allowed. This corresponds to storing matrix elements of the 2DTE computed using non-stationary expressions,
instead of stationary ones.
@@ -15681,7 +15682,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function with respect to PHONons",
- text="""
+ text=r"""
It must be equal to 1 to run phonon response function calculations.
""",
),
@@ -15694,7 +15695,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function with respect to STRainS",
- text="""
+ text=r"""
Used to run strain response-function calculations (e.g. needed to get elastic
constants). Define, with [[rfdir]], the set of perturbations.
@@ -15715,7 +15716,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Response Function, USER-defined",
- text="""
+ text=r"""
Available to the developpers, to activate the use of ipert=natom+6 and
ipert=natom+7, two sets of perturbations that the developpers can define.
@@ -15745,7 +15746,7 @@ Variable(
dimensions="scalar",
defaultval=1.0,
mnemonics="RHO QuasiParticle MIXing",
- text="""
+ text=r"""
For self-consistent GW runs, [[rhoqpmix]] sets the mixing coefficient between
the new and the previous electronic densities. This mixing damps the spurious
oscillations in the Hartree potential when achieving self-consistency.
@@ -15764,7 +15765,7 @@ Variable(
mnemonics="Real space PRIMitive translations",
characteristics=['[[EVOLVING]]'],
commentdims="Internally, it is represented as rprim(3,3,[[nimage]])",
- text="""
+ text=r"""
Give, in columnwise entry, the three dimensionless primitive translations in
real space, to be rescaled by [[acell]] and [[scalecart]].
It is [[EVOLVING]] only if [[ionmov]] == 2 and [[optcell]]/=0, otherwise it is
@@ -15877,7 +15878,7 @@ Variable(
mnemonics="Real space PRIMitive translations, Dimensional",
characteristics=['[[INTERNAL_ONLY]]', '[[EVOLVING]]'],
commentdims="Internally, it is represented as rprimd(3,3,[[nimage]]).",
- text="""
+ text=r"""
This internal variable gives the dimensional real space primitive vectors,
computed from [[acell]], [[scalecart]], and [[rprim]].
@@ -15898,7 +15899,7 @@ Variable(
defaultval=MultipleValue(number=3, value=1),
mnemonics="SCALE CARTesian coordinates",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the scaling factors of cartesian coordinates by which dimensionless
primitive translations (in "[[rprim]]") are to be multiplied. [[rprim]] input
variable, the [[acell]] input variable, and the associated internal [[rprimd]]
@@ -15919,7 +15920,7 @@ Variable(
dimensions=[3],
defaultval=[1, 1, 1],
mnemonics="Self Consistent PHONon SUPERCELL",
- text="""
+ text=r"""
Give extent, in number of primitive unit cells, of the supercell being used
for a self-consistent phonon calculation. Presumes the phonon frequencies and
eigenvectors have been calculated in the original primitive unit cell, on a
@@ -15937,7 +15938,7 @@ Variable(
defaultval=0.0,
mnemonics="Self Consistent PHONon TEMPerature",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Temperature which is imposed on phonon distribution, in the self-consistent
scheme of [[cite:Souvatzis2008]]. Determines the extent of the
finite displacements used, and consequent anharmonic effects. Experimental.
@@ -15952,7 +15953,7 @@ Variable(
dimensions=[3, '[[nshiftk]]'],
defaultval=ValueWithConditions({'[[nshiftk]]>1': None, 'defaultval': [0.5, 0.5, 0.5]}),
mnemonics="SHIFT for K points",
- text="""
+ text=r"""
It is used only when [[kptopt]] >= 0, and must be defined if [[nshiftk]] is
larger than 1.
[[shiftk]](1:3,1:[[nshiftk]]) defines [[nshiftk]] shifts of the homogeneous
@@ -16029,7 +16030,7 @@ Variable(
defaultval=ValueWithConditions({'[[nshiftq]]>1': None, 'defaultval': [0.5, 0.5, 0.5]}),
mnemonics="SHIFT for Q points",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
It is used only when [[qptopt]] >= 0, and must be defined if [[nshiftq]] is larger than 1.
[[shiftq]](1:3,1:[[nshiftq]]) defines [[nshiftq]] shifts of the homogeneous
grid of q points based on [[ngqpt]] or [[qptrlatt]].
@@ -16047,7 +16048,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="SIGN of PERMutation potential",
- text="""
+ text=r"""
+1 favors alternation of species -1 favors segregation
""",
),
@@ -16149,7 +16150,7 @@ Variable(
dimensions="scalar",
defaultval=[1000],
mnemonics="ScaLapacK matrix RANK Per Process",
- text="""
+ text=r"""
This variable controls how the number of processes to be used in Scalapack diagonalization algorithm: [[np_slk]] will be calculated according to this value.
This value is the matrix rank that each process will hold for the diagonalization.
For a 1000x1000 matrix with default value, scalapack won't be used (Lapack will be used).
@@ -16172,7 +16173,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SMeared DELTA function",
- text="""
+ text=r"""
When [[smdelta]] in non-zero, it will trigger the calculation of the imaginary
part of the second-order electronic eigenvalues, which can be related to the
electronic lifetimes. The delta function is evaluated using:
@@ -16194,7 +16195,7 @@ Variable(
defaultval=MultipleValue(number='[[npsp]]', value=1),
mnemonics="Spin-Orbit treatment for each PSeudoPotential",
requires="[[nspinor]] == 2 and [[usepaw]] == 0",
- text="""
+ text=r"""
For each type of atom (each pseudopotential), specify the treatment of spin-orbit
interaction (if [[nspinor]] == 2 and Norm-conserving pseudopotentials i.e. [[usepaw]] == 0)
For PAW calculations with SOC, please refer to [[pawspnorb]].
@@ -16231,7 +16232,7 @@ Variable(
mnemonics="SPectral BROADening",
characteristics=['[[ENERGY]]'],
requires="[[optdriver]] == 3 and [[spmeth]] == 2",
- text="""
+ text=r"""
When a screening calculation ([[optdriver]] == 3) uses a spectral representation
of the irreducible polarizability in which the delta function is replaced by
the gaussian approximant ([[spmeth]] == 2), the standard deviation of the
@@ -16247,7 +16248,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="SPace Group: AXes ORientation",
- text="""
+ text=r"""
It is taken into account only when [[spgroup]]/=0; it allows one to define the
axes orientation for the specific space groups for which this is needed.
Trigonal groups (number 146,148,155,160,161,166,167):
@@ -16299,7 +16300,7 @@ Variable(
defaultval=1,
mnemonics="SPace Group: ORIGin",
requires="[[spgroup]]!=0",
- text="""
+ text=r"""
Gives the choice of origin for the axes system.
It is defined according to the origin choice in the International Tables of
Crystallography.
@@ -16317,7 +16318,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="SPace GROUP number",
- text="""
+ text=r"""
Gives the number of the space group.
If [[spgroup]] is 0, the code assumes that all the symmetries are input
through the [[symrel]] matrices and the [[tnons]] vectors, or obtained from
@@ -16342,7 +16343,7 @@ Variable(
defaultval=0,
mnemonics="SPace GROUP number defining a MAgnetic space group",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
This input variable might be used to define a Shubnikov magnetic space group
(anti-ferromagnetic space group). The user is advised to consult [[cite:Bradley1972]].
A Shubnikov type IV magnetic space group might be defined by its Fedorov space
@@ -16370,7 +16371,7 @@ Variable(
dimensions=ValueWithConditions({'[[natrd]]<[[natom]]': '[3, [[natrd]] ]', 'defaultval': '[3, [[natom]] ]'}),
defaultval=0.0,
mnemonics="SPIN for AToms",
- text="""
+ text=r"""
Gives the initial electronic spin-magnetization for each atom, in unit of $\hbar/2$.
Note that if [[nspden]] = 2, the z-component must be given for each atom, in
@@ -16413,7 +16414,7 @@ Variable(
dimensions="scalar",
defaultval=-99.99,
mnemonics="SPIN-MAGNetization TARGET",
- text="""
+ text=r"""
This input variable is active only in the [[nsppol]] = 2 case. If
[[spinmagntarget]] is not the "magic" value of -99.99, the spin-
magnetization of the primitive cell will be fixed (or optimized, if it is not
@@ -16492,7 +16493,7 @@ Variable(
defaultval=1.0,
mnemonics="SPin-ORBit SCaLing",
requires="[[usepaw]] == 1 and [[pawspnorb]] >= 1",
- text="""
+ text=r"""
Scaling of the spin-orbit interaction. The default values gives the first-
principles value, while other values are used for the analysis of the effect
of the spin-orbit interaction, but are not expected to correspond to any
@@ -16509,7 +16510,7 @@ Variable(
defaultval=0.0,
mnemonics="Scanning Tunneling Microscopy BIAS voltage",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Gives, in Hartree, the bias of the STM tip, with respect to the sample, in
order to generate the STM density map.
Used with positive [[iscf]], [[occopt]] = 7 (metallic, gaussian), [[nstep]] = 1,
@@ -16532,7 +16533,7 @@ Variable(
dimensions="scalar",
defaultval=100,
mnemonics="STRess FACTor",
- text="""
+ text=r"""
The stresses multiplied by [[strfact]] will be treated like forces in the
process of optimization ([[ionmov]] = 2, non-zero [[optcell]]).
For example, the stopping criterion defined by [[tolmxf]] relates to these
@@ -16548,7 +16549,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="STRING method ALGOrithm",
- text="""
+ text=r"""
Relevant only when [[imgmov]] = 2 (String Method).
Gives the variant of the String Method method used.
Possible values can be:
@@ -16579,7 +16580,7 @@ Variable(
dimensions="scalar",
defaultval=1.0,
mnemonics="STRess PRECONditioner",
- text="""
+ text=r"""
This is a scaling factor to initialize the part of the Hessian related to the
treatment of the stresses (optimisation of the unit cell). In case there is an
instability, decrease the default value, e.g. set it to 0.1.
@@ -16594,7 +16595,7 @@ Variable(
dimensions=[6],
defaultval=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
mnemonics="STRess TARGET",
- text="""
+ text=r"""
The components of the stress tensor must be stored according to: (1,1) -->1;
(2,2) --> 2; (3,3) --> 3; (2,3) --> 4; (3,1) --> 5; (1,2) -->6. The conversion factor
between Ha/Bohr**3 and GPa is: 1 Ha/Bohr**3 = 29421.033d0 GPa.
@@ -16610,7 +16611,7 @@ Variable(
dimensions=['[[nsym]]'],
defaultval=MultipleValue(number='[[nsym]]', value=1),
mnemonics="SYMmetries, Anti-FerroMagnetic characteristics",
- text="""
+ text=r"""
In case the material is magnetic (well, this is only interesting in the case
of antiferromagnetism, collinear or not), additional symmetries might appear,
that change the sign of the magnetization. They have been introduced by
@@ -16642,7 +16643,7 @@ Variable(
mnemonics=r"SYMmetryze $\chi_0$",
characteristics=['[[DEVELOP]]'],
requires="[[optdriver]] == 3",
- text="""
+ text=r"""
The evaluation of the irreducible polarizability for a given q point requires
an integration over the Brillouin zone (BZ) which is approximated by a
discrete sum over k points. In principle the integrand function should be
@@ -16664,7 +16665,7 @@ Variable(
dimensions="scalar",
defaultval=1,
mnemonics="SYMmetrize the DYNamical MATrix",
- text="""
+ text=r"""
If symdynmat is equal to 1, the dynamical matrix is symmetrized before the
diagonalization (same meaning as the corresponding anaddb variable). Note that
[[symdynmat]] == 1 will automatically enable the symmetrization of the electron-
@@ -16681,7 +16682,7 @@ Variable(
defaultval=1,
mnemonics="SYMMORPHIc symmetry operation selection",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
With [[symmorphi]] = 1, symmetry operations with a non-symmorphic vector are
allowed. With [[symmorphi]] = 0, they are not allowed. In the latter case, if
the symmetry operations are specified in the input file, the code will stop
@@ -16705,7 +16706,7 @@ Variable(
dimensions=[3, 3, '[[nsym]]'],
defaultval=ValueWithConditions({'[[nsym]] == 1': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], 'defaultval': None}),
mnemonics="SYMmetry in REaL space",
- text="""
+ text=r"""
Gives "[[nsym]]" 3x3 matrices expressing space group symmetries in terms of
their action on the direct (or real) space primitive translations.
It turns out that these can always be expressed as integers.
@@ -16732,7 +16733,7 @@ Variable(
defaultval=0,
mnemonics="SYMmetrization of SIGMA matrix elements",
requires="[[optdriver]] in [4, 7]",
- text="""
+ text=r"""
This option activates the symmetrization of the self-energy matrix elements ([[symsigma]] = 1).
In this case the BZ integration defining the self-energy
matrix elements is reduced to an appropriate irreducible wedge defined
@@ -16760,7 +16761,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="Time-Dependent dft: MAXimal kohn-sham ENErgy difference",
- text="""
+ text=r"""
The Matrix to be diagonalized in the Casida framework (see [[cite:Casida1995]])
is a NxN matrix, where, by default, N is the product of the number of occupied
states by the number of unoccupied states. The input variable [[td_maxene]]
@@ -16779,7 +16780,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="Time-Dependent dft: Maximal number of EXCITations",
- text="""
+ text=r"""
The Matrix to be diagonalized in the Casida framework (see [[cite:Casida1995]])
is a NxN matrix, where, by default, N is the product of the number of occupied
states by the number of unoccupied states. The input variable [[td_mexcit]]
@@ -16799,7 +16800,7 @@ Variable(
defaultval=0,
mnemonics="Thomas-Fermi KINetic energy FUNCtional",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
* [[tfkinfunc]] = 1: Thomas-Fermi kinetic functional (explicit functional of the density) is used instead of Kohn-Sham kinetic
energy functional (implicit functional of the density through Kohn-Sham wavefunctions). See [[cite:Perrot1979]].
@@ -16850,7 +16851,7 @@ Variable(
mnemonics="Thomas-Fermi-Weizsacker: TOLerance on the DiFference of total Energy, for initialization steps",
characteristics=['[[ENERGY]]'],
requires="[[tfkinfunc]] = 11",
- text="""
+ text=r"""
This input variable has the same definition as [[toldfe]] and is only relevant
when [[tfkinfunc]] = 11.
It sets a tolerance for absolute differences of total energy that, reached
@@ -16870,7 +16871,7 @@ Variable(
defaultval=0,
mnemonics="TIMe 1st order REVersal",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Allowed values are 0 or 1.
If tim1rev is equal to 1, the Sternheimer equation is solved simultaneously at
@@ -16890,7 +16891,7 @@ Variable(
defaultval=ValueWithConditions({'[[SEQUENTIAL]]': 1, 'defaultval': 0}),
mnemonics="TIMing OPTion",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
This input variable allows one to modulate the use of the timing routines.
* If 0 --> as soon as possible, suppresses all calls to timing routines
@@ -16925,7 +16926,7 @@ Variable(
dimensions="scalar",
defaultval=30,
mnemonics="TaiL maximum Number of PReConditionner Conjugate Gradient iterations",
- text="""
+ text=r"""
This variable is similar to [[wvl_nprccg]] but for the preconditionner
iterations during the tail corrections (see [[tl_radius]]).
""",
@@ -16940,7 +16941,7 @@ Variable(
defaultval=0.0,
mnemonics="TaiL expansion RADIUS",
characteristics=['[[LENGTH]]'],
- text="""
+ text=r"""
In the wavelet computation case, the linkage between the grid and the free
boundary conditions can be smoothed using an exponential decay. This means a
correction on the energy at the end on each wavefunction optimisation run. If
@@ -16958,7 +16959,7 @@ Variable(
topics=['crystal_useful'],
dimensions=[3, '[[nsym]]'],
mnemonics="Translation NON-Symmorphic vectors",
- text="""
+ text=r"""
Gives the (nonsymmorphic) translation vectors associated with the symmetries
expressed in "[[symrel]]".
These may all be 0, or may be fractional (nonprimitive) translations expressed
@@ -16981,7 +16982,7 @@ Variable(
characteristics=['[[ENERGY]]'],
commentdefault="The default value implies that this stopping condition is ignored. For the SCF case, one and only one of the input tolerance criteria [[tolwfr]], [[toldff]], [[tolrff]], [[toldfe]] or [[tolvrs]] must differ from zero.",
excludes="[[tolwfr]] or [[toldff]] or [[tolrff]] or [[tolvrs]]",
- text="""
+ text=r"""
Sets a tolerance for absolute differences of total energy that, reached TWICE
successively, will cause one SCF cycle to stop (and ions to be moved).
Can be specified in Ha (the default), Ry, eV or Kelvin, since [[toldfe]] has
@@ -17017,7 +17018,7 @@ Variable(
mnemonics="TOLerance on the DiFference of Forces",
commentdefault="The default value implies that this stopping condition is ignored. For the SCF case, one and only one of the input tolerance criteria [[tolwfr]], [[toldff]], [[tolrff]], [[toldfe]] or [[tolvrs]] must differ from zero.",
excludes="[[tolwfr]] or [[toldfe]] or [[tolrff]] or [[tolvrs]]",
- text="""
+ text=r"""
Sets a tolerance for differences of forces (in hartree/Bohr) that, reached
TWICE successively, will cause one SCF cycle to stop (and ions to be moved).
If set to zero, this stopping condition is ignored.
@@ -17047,7 +17048,7 @@ Variable(
defaultval=5e-05,
mnemonics="TOLerance on the mean total energy for IMaGes",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Sets a maximal absolute energy tolerance (in hartree, averaged over dynamic
images) below which iterations on images (the one governed by the
[[ntimimage]] input variable) will stop.
@@ -17069,7 +17070,7 @@ Variable(
defaultval=0.0,
mnemonics="TOLerance on the MaXimal Difference in Energy",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Sets a maximal difference in energy with respect to the two previous steps
below which BFGS structural relaxation iterations will stop.
A value of about 0.0005 eV/atom or smaller is suggested.
@@ -17086,7 +17087,7 @@ Variable(
dimensions="scalar",
defaultval=5e-05,
mnemonics="TOLerance on the MaXimal Force",
- text="""
+ text=r"""
Sets a maximal absolute force tolerance (in hartree/Bohr) below which BFGS
structural relaxation iterations will stop.
Can also control tolerance on stresses, when [[optcell]] /=0, using the
@@ -17109,7 +17110,7 @@ Variable(
dimensions="scalar",
defaultval=0.005,
mnemonics="TOLerance on the Relative Difference of Eigenenergies",
- text="""
+ text=r"""
Sets a tolerance for the ratio of differences of eigenenergies in the line
minimisation conjugate-gradient algorithm. It compares the decrease of the
eigenenergy due to the last line minimisation, with the one observed for the
@@ -17132,7 +17133,7 @@ Variable(
mnemonics="TOLerance on the Relative diFference of Forces",
commentdefault="The default value implies that this stopping condition is ignored. For the SCF case, one and only one of the input tolerance criteria [[tolwfr]], [[toldff]], [[tolrff]], [[toldfe]] or [[tolvrs]] must differ from zero.",
excludes="[[tolwfr]] or [[toldfe]] or [[toldff]] or [[tolvrs]]'",
- text="""
+ text=r"""
Sets a tolerance for the ratio of differences of forces (in hartree/Bohr) to
maximum force, that, reached TWICE successively, will cause one SCF cycle to
stop (and ions to be moved): diffor < tolrff * maxfor.
@@ -17161,7 +17162,7 @@ Variable(
dimensions="scalar",
defaultval=1e-08,
mnemonics="TOLERANCE for SYMmetries",
- text="""
+ text=r"""
Gives the tolerance on the atomic positions (reduced coordinates), primitive
vectors, or magnetization, to be considered equivalent, thanks to symmetry
operations. This is used in the recognition of the set of symmetries of the
@@ -17188,7 +17189,7 @@ Variable(
mnemonics="TOLerance on the potential V(r) ReSidual",
commentdefault="The default value implies that this stopping condition is ignored. For the SCF case, one and only one of the input tolerance criteria [[tolwfr]], [[toldff]], [[tolrff]], [[toldfe]] or [[tolvrs]] must differ from zero.",
excludes="[[tolwfr]] or [[toldfe]] or [[toldff]] or [[tolrff]]'",
- text="""
+ text=r"""
Sets a tolerance for potential residual that, when reached, will cause one SCF
cycle to stop (and ions to be moved).
If set to zero, this stopping condition is ignored.
@@ -17227,7 +17228,7 @@ Variable(
mnemonics="TOLerance on WaveFunction squared Residual",
commentdefault="The default value implies that this stopping condition is ignored. For the SCF case, one and only one of the input tolerance criteria [[tolwfr]], [[toldff]], [[tolrff]], [[toldfe]] or [[tolvrs]] must differ from zero.",
excludes="[[toldfe]] or [[toldff]] or [[tolrff]] or [[tolvrs]]",
- text="""
+ text=r"""
The signification of this tolerance depends on the basis set. In plane waves,
it gives a convergence tolerance for the largest squared "residual" (defined
below) for any given band. The squared residual is:
@@ -17276,7 +17277,7 @@ Variable(
defaultval=0.0,
mnemonics="Temperature (PHYSical) of the ELectrons",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Gives, in Hartree, the physical temperature of the system, in case
[[occopt]] = 4, 5, 6, or 7.
@@ -17299,7 +17300,7 @@ Variable(
defaultval=0.01,
mnemonics="Temperature of SMEARing",
characteristics=['[[ENERGY]]'],
- text="""
+ text=r"""
Gives the broadening of occupation numbers [[occ]], in the metallic cases
([[occopt]] = 3, 4, 5, 6 and 7). Can be specified in Ha (the default), eV, Ry,
or Kelvin, since [[tsmear]] has the '[[ENERGY]]' characteristics (0.001 Ha =
@@ -17326,7 +17327,7 @@ Variable(
dimensions=ValueWithConditions({'[[natrd]]<[[natom]]': [3, '[[natrd]]'], 'defaultval': [3, '[[natom]]']}),
defaultval=ValueWithConditions({'[[natom]] == 1': 1, 'defaultval': None}),
mnemonics="TYPe of AToms",
- text="""
+ text=r"""
Array giving an integer label to every atom in the unit cell to denote its
type.
The different types of atoms are constructed from the pseudopotential files.
@@ -17358,7 +17359,7 @@ Variable(
defaultval=0,
mnemonics="calculation of the screened interaction U with the Constrained RPA method",
requires="[[nspinor]] == 1",
- text="""
+ text=r"""
When equal to one or two, this variable allows one to calculate U with
the cRPA method. An explicit test is shown in automatic tests
[[test:v7_23]], [[test:v7_24]], [[test:v7_25]], [[test:v7_68]], and [[test:v7_69]].
@@ -17395,7 +17396,7 @@ Variable(
defaultval=[-1, -1],
mnemonics="For the calculation of U with the Constrained RPA method, gives correlated BANDS",
commentdefault="That is, the default includes no band.",
- text="""
+ text=r"""
Gives the first and last correlated bands for the cRPA calculation of the polarisability.
""",
),
@@ -17409,7 +17410,7 @@ Variable(
defaultval=[-1, -1],
mnemonics="For the calculation of U with the Constrained RPA method, gives energy WINDOW",
commentdefault="That is, the energy window is empty by default.",
- text="""
+ text=r"""
Specify a window of energy for the cRPA calculation of the polarisability. The
transition inside this window will not be taken into account in the
constrained polarisabilty calculations.
@@ -17427,7 +17428,7 @@ Variable(
dimensions=[2],
mnemonics="Upper limit on DaTa SETs",
commentdefault="It is not used when it is not defined",
- text="""
+ text=r"""
Used to define the set of indices in the multi-data set mode, when a double
loop is needed (see later).
The values of [[udtset]](1) must be between 1 and 999, the values of
@@ -17461,7 +17462,7 @@ Variable(
mnemonics="value of U for PAW+U",
characteristics=['[[ENERGY]]'],
requires="[[usepaw]] == 1 and [[usepawu]] == 1",
- text="""
+ text=r"""
Gives the value of the screened coulomb interaction between correlated
electrons corresponding to [[lpawu]] for each species.
In the case where [[lpawu]] =-1, the value is not used.
@@ -17503,7 +17504,7 @@ Variable(
mnemonics="USE the GEMM routine for the application of the NON-Local OPerator",
characteristics=['[[DEVELOP]]'],
commentdefault="because it is not usually worth using it unless bandpp is large and it requires additional memory",
- text="""
+ text=r"""
This keyword tells abinit to use a BLAS routine to speed up the computation of
the non-local operator. This requires the pre-computation of a large matrix,
and has a significant memory overhead. In exchange, it provides improved
@@ -17528,7 +17529,7 @@ Variable(
dimensions="scalar",
defaultval=ValueWithConditions({'[[optdriver]] == 0 and [[CUDA]]': 1, 'defaultval': 0}),
mnemonics="activate USE of GPU accelerators with CUDA (nvidia)",
- text="""
+ text=r"""
Only available if ABINIT executable has been compiled with cuda nvcc compiler.
This parameter activates the use of NVidia graphic accelerators (GPU) if
present.
@@ -17553,7 +17554,7 @@ Variable(
mnemonics="USE NON-SCF calculation of GKK matrix elements (electron phonon)",
characteristics=['[[DEVELOP]]'],
commentdefault="Default is 0 for the moment. Do not use non-scf method.",
- text="""
+ text=r"""
When this flag is activated during a phonon calculation with abinit, all of
the perturbations are cycled through, but only the symmetry-irreducible ones
are calculated self-consistently. For the others the perturbed density is
@@ -17584,7 +17585,7 @@ Variable(
defaultval=0,
mnemonics="USE ScaLapacK",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
If set to 1, enable the use of ScaLapack within LOBPCG.
""",
),
@@ -17598,7 +17599,7 @@ Variable(
defaultval=0,
mnemonics="USE of an initial Density MATrix in Paw+U",
requires="[[usepaw]] == 1 and [[usepawu]] == 1",
- text="""
+ text=r"""
When [[usedmatpu]]/=0, an initial density matrix (given by [[dmatpawu]]
keyword) is used and kept fixed during the first ABS([[usedmatpu]]) SCF steps.
This starting value of the density matrix can be useful to find the correct
@@ -17625,7 +17626,7 @@ Variable(
defaultval=0,
mnemonics="USE Dynamical Mean Field Theory",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
If set to 1, enable the use of DFT+DMFT, see in particular the important
variables [[dmft_solv]], [[dmftbandi]], [[dmftbandf]], [[dmft_nwli]],
[[dmft_nwlo]], [[dmft_tollc]], [[dmft_tolfreq]], and [[dmft_iter]].
@@ -17689,7 +17690,7 @@ Variable(
defaultval=0,
mnemonics="USE of EXact EXCHange",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
When [[useexexch]] = 1, the hybrid functional PBE0 is used in PAW, inside PAW
spheres only, and only for correlated orbitals given by [[lexexch]]. To change
the ratio of exact exchange, see also [[exchmix]].
@@ -17705,7 +17706,7 @@ Variable(
defaultval=0,
mnemonics="USE FOCK exact exchange",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable is automatically set to 1 when the value of [[ixc]]
refers to an Hartree-Fock calculation or hybrid functionals.
@@ -17722,7 +17723,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USE Kinetic energy DENsity",
- text="""
+ text=r"""
If [[usekden]] = 1 the kinetic energy density will be computed during
the self-consistent loop, in a way similar to the computation of the density.
This is needed if a meta-GGA is to be used as XC functional. By default
@@ -17740,7 +17741,7 @@ Variable(
defaultval="[[AUTO_FROM_PSP]]",
mnemonics="USE Projector Augmented Waves method",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This variable is determined by the pseudopotentials files. PAW calculations
(see [[tutorial:paw1]]) can only be performed with PAW atomic data input files,
while pseudopotential calculations are performed in ABINIT with norm-conserving
@@ -17837,7 +17838,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USE POTential ZERO",
- text="""
+ text=r"""
Fix the convention for the choice of the average value of the Hartree potential, as described in [[cite:Bruneval2014]].
* [[usepotzero]] = 0, the usual convention: the smooth potential is set to zero average value.
* [[usepotzero]] = 1, the new convention: the all-electron physical potential is set to zero average value.
@@ -17855,7 +17856,7 @@ Variable(
defaultval=0,
mnemonics="USE RECursion",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
This internal variable is set to 1 when the recursion method is activated (see [[tfkinfunc]]).
""",
),
@@ -17868,7 +17869,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USER Integer variable A",
- text="""
+ text=r"""
These are user-definable integers which the user may input and then utilize in
subroutines of his/her own design. They are not used in the official versions
of the ABINIT code, and should ease independent developments (hopefully
@@ -17885,7 +17886,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USER Integer variable B",
- text="""
+ text=r"""
These are user-definable integers which the user may input and then utilize in
subroutines of his/her own design. They are not used in the official versions
of the ABINIT code, and should ease independent developments (hopefully
@@ -17902,7 +17903,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USER Integer variable C",
- text="""
+ text=r"""
These are user-definable integers which the user may input and then utilize in
subroutines of his/her own design. They are not used in the official versions
of the ABINIT code, and should ease independent developments (hopefully
@@ -17919,7 +17920,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USER Integer variable D",
- text="""
+ text=r"""
These are user-definable integers which the user may input and then utilize in
subroutines of his/her own design. They are not used in the official versions
of the ABINIT code, and should ease independent developments (hopefully
@@ -17936,7 +17937,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="USER Integer variable E",
- text="""
+ text=r"""
These are user-definable integers which the user may input and then utilize in
subroutines of his/her own design. They are not used in the official versions
of the ABINIT code, and should ease independent developments (hopefully
@@ -17953,7 +17954,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="USER Real variable A",
- text="""
+ text=r"""
These are user-definable with the same purpose as [[useria]] and cie.
""",
),
@@ -17966,7 +17967,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="USER Real variable B",
- text="""
+ text=r"""
These are user-definable with the same purpose as [[useria]] and cie.
""",
),
@@ -17979,7 +17980,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="USER Real variable C",
- text="""
+ text=r"""
These are user-definable with the same purpose as [[useria]] and cie.
""",
),
@@ -17992,7 +17993,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="USER Real variable D",
- text="""
+ text=r"""
These are user-definable with the same purpose as [[useria]] and cie.
""",
),
@@ -18005,7 +18006,7 @@ Variable(
dimensions="scalar",
defaultval=0.0,
mnemonics="USER Real variable E",
- text="""
+ text=r"""
These are user-definable with the same purpose as [[useria]] and cie.
""",
),
@@ -18019,7 +18020,7 @@ Variable(
defaultval=0,
mnemonics="Use WaVeLet basis set",
commentdefault="use plane-wave basis set",
- text="""
+ text=r"""
Used to define if the calculation is done on a wavelet basis set or not.
The values of [[usewvl]] must be 0 or 1. Putting [[usewvl]] to 1, makes
[[icoulomb]] mandatory to 1. The number of band ([[nband]]) must be set
@@ -18043,7 +18044,7 @@ Variable(
defaultval=-1,
mnemonics="USE eXchange-Correlation with NHAT (compensation charge density)",
requires="[[usepaw]] == 1",
- text="""
+ text=r"""
This flag determines how the exchange-correlation terms are computed for the
pseudo-density.
@@ -18066,7 +18067,7 @@ Variable(
defaultval=ValueWithConditions({'[[tfkinfunc]] == 1': 1, '[[usepaw]] == 1': 1, 'defaultval': 0}),
mnemonics="USE YLM (the spherical harmonics)",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
When this flag is activated, the non-local operator is applied using an
algorithm based on spherical harmonics. Non-local projectors are used with
their usual form:
@@ -18085,7 +18086,7 @@ Variable(
dimensions=['[[vacnum]]'],
mnemonics="VACancies LiST",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the identification number(s) of atoms to be subtracted from the set of
atoms that are obtained after having rotated, translated and repeated the objects.
Useful to created vacancies.
@@ -18100,7 +18101,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="VACancies NUMber",
- text="""
+ text=r"""
Gives the number of atoms to be subtracted from the list of atoms after the
rotations, translations and repetitions have been done. The list of these
atoms is contained in [[vaclst]].
@@ -18115,7 +18116,7 @@ Variable(
dimensions=[3],
mnemonics="VACUUM identification",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Establishes the presence (if [[vacuum]] = 1) or absence (if [[vacuum]] = 0) of a vacuum layer, along the
three possible directions normal to the primitive axes.
@@ -18141,7 +18142,7 @@ Variable(
defaultval=10.0,
mnemonics="VACuum WIDTH",
characteristics=['[[INPUT_ONLY]]', '[[LENGTH]]'],
- text="""
+ text=r"""
Give a minimum "projected" distance between atoms to be found in order to
declare that there is some [[vacuum]] present for each of the three
directions. By default, given in Bohr atomic units (1 Bohr=0.5291772108
@@ -18161,7 +18162,7 @@ Variable(
defaultval=MultipleValue(number=3, value=0.0),
mnemonics="V (potential) CUT-off GEOmetry",
requires="[[icutcoul]] in [1,2]",
- text="""
+ text=r"""
[[vcutgeo]] is used in conjunction with [[icutcoul]] to specify the geometry
used to truncate the Coulomb interaction, as well as the particular approach
to be used. It has a meaning only for the cylindrical symmetry
@@ -18230,7 +18231,7 @@ Variable(
mnemonics="vdW-DF MINimum Angular CUT-off",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build angular meshes for the vdW-DF kernel.
""",
),
@@ -18245,7 +18246,7 @@ Variable(
mnemonics="""vdW-DF Angle RATIO between the highest and lowest angles.""",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build angular meshes for the vdW-DF kernel.
""",
),
@@ -18260,7 +18261,7 @@ Variable(
mnemonics="vdW-DF Delta for Angles, MAXimum",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build angular meshes for the vdW-DF kernel.
""",
),
@@ -18275,7 +18276,7 @@ Variable(
mnemonics="vdW-DF Delta for Angles, MINimum",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build angular meshes for the vdW-DF kernel.
""",
),
@@ -18290,7 +18291,7 @@ Variable(
mnemonics="vdW-DF D-mesh CUT-off",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18306,7 +18307,7 @@ Variable(
lowest D, RATIO.""",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18321,7 +18322,7 @@ Variable(
mnemonics="vdW-DF Distance for SOFTening.",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18336,7 +18337,7 @@ Variable(
mnemonics="vdW-DF G-space CUT-off",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to filter the vdW-DF kernel in reciprocal space.
""",
),
@@ -18351,7 +18352,7 @@ Variable(
mnemonics="vdW-DF Number of D-mesh PoinTS",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18366,7 +18367,7 @@ Variable(
mnemonics="vdW-DF Number of G-mesh PoinTS",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18381,7 +18382,7 @@ Variable(
mnemonics="vdW-DF Number of Q-mesh PoinTS",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18396,7 +18397,7 @@ Variable(
mnemonics="vdW-DF Number of R-PoinTS",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to define the sampling of the vdW-DF-kernel in real-space.
""",
),
@@ -18411,7 +18412,7 @@ Variable(
mnemonics="vdW-DF Number of SMOOTHening iterations",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to exponentially smoothen q near q0.
""",
),
@@ -18426,7 +18427,7 @@ Variable(
mnemonics="vdW-DF PHI value SOFTening.",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18441,7 +18442,7 @@ Variable(
mnemonics="vdW-DF Q-mesh CUT-off",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18456,7 +18457,7 @@ Variable(
mnemonics="vdW-DF, between highest and lowest Q, RATIO.",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0,.
""",
),
@@ -18471,7 +18472,7 @@ Variable(
mnemonics="vdW-DF Real-space CUT-off",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to define the vdW-DF kernel cut-off radius.
""",
),
@@ -18486,7 +18487,7 @@ Variable(
mnemonics="vdW-DF radius SOFTening.",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18501,7 +18502,7 @@ Variable(
mnemonics="vdW-DF energy calculation THRESHOLD",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Sets a threshold for the energy gradient that, when reached, will cause the
vdW-DF interactions to be calculated.
Adjust it to a big value (e.g. 1e12) to enable it all along the SCF
@@ -18520,7 +18521,7 @@ Variable(
mnemonics="vdW-DF global TOLERANCE.",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
""",
),
@@ -18535,7 +18536,7 @@ Variable(
mnemonics="vdW-DF TWEAKS.",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, to build the vdW-DF kernel.
!!! important
@@ -18556,7 +18557,7 @@ Variable(
mnemonics="vdW-DF ZAB parameter",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]]>0",
- text="""
+ text=r"""
Used when [[vdw_xc]]>0, as introduced in [[cite:Dion2004]].
""",
),
@@ -18571,7 +18572,7 @@ Variable(
mnemonics="Van Der Waals Number of interacting FRAGments",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]] in [10,11]",
- text="""
+ text=r"""
The absolute value of vdw_nfrag is the number of vdW interacting fragments in
the unit cell. As wannierization takes place in reciprocal space, the MLWF
center positions could be translated by some lattice vector from the cell
@@ -18592,7 +18593,7 @@ Variable(
mnemonics="Van Der Waals correction from Wannier functions in SUPERCELL",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]] in [10,11]",
- text="""
+ text=r"""
Set of dimensionless positive numbers which define the maximum multiples of
the primitive translations ([[rprimd]]) in the supercell construction. Each
component of vdw_supercell indicates the maximum number of cells along both
@@ -18615,7 +18616,7 @@ Variable(
mnemonics="Van Der Waals TOLerance",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]] == 5",
- text="""
+ text=r"""
The DFT-D methods [[cite:Grimme2010]] dispersion potentials, [[vdw_xc]] == 5 or
6 or 7, include a pair potential. The number of pairs of atoms contributing to
the potential is necessarily limited. To be included in the potential a pair
@@ -18634,7 +18635,7 @@ Variable(
characteristics=['[[DEVELOP]]'],
commentdefault="Do include the 3-body term in the correction",
requires="[[vdw_xc]] == 6",
- text="""
+ text=r"""
Control the computation of the 3-body correction inside DFT-D3 dispersion
correction (Grimme approach) to the total energy:
@@ -18667,7 +18668,7 @@ Variable(
mnemonics="Van Der Waals TYPe of FRAGment",
characteristics=['[[DEVELOP]]'],
requires="[[vdw_xc]] in [10,11]",
- text="""
+ text=r"""
This array defines the interacting fragments by assigning to each atom an
integer index from 1 to **vdw_nfrag**. The ordering of [[vdw_typfrag]] is the
same as [[typat]] or [[xcart]]. Internally each MLWF is assigned to a given
@@ -18686,7 +18687,7 @@ Variable(
defaultval=0,
mnemonics="Van Der Waals eXchange-Correlation functional",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
Selects a van-der-Waals density functional to apply the corresponding
correction to the exchange-correlation energy. If set to zero, no correction
will be applied.
@@ -18718,7 +18719,7 @@ Variable(
characteristics=['[[EVOLVING]]'],
commentdims="It is represented internally as [[vel]](3,[[natom]],[[nimage]])",
requires="[[ionmov]] > 0",
- text="""
+ text=r"""
Gives the starting velocities of atoms, in cartesian coordinates, in
Bohr/atomic time units (atomic time units given where [[dtion]] is described).
For [[ionmov]] = 8 (Nose thermostat), if [[vel]] is not initialized, a random
@@ -18742,7 +18743,7 @@ Variable(
commentdims="It is represented internally as [[vel_cell]](3,3,[[nimage]])",
requires="""[[imgmov]] in [9,13] and [[optcell]] > 0
(Path-Integral Molecular Dynamics with NPT algorithm)""",
- text="""
+ text=r"""
Irrelevant unless [[imgmov]] = 9 or 13 and [[optcell]]>0 (Path-Integral
Molecular Dynamics with NPT algorithm).
Gives the starting velocities of the dimensional cell parameters in
@@ -18785,7 +18786,7 @@ Variable(
mnemonics="potential -V- for the PeRTuRBation",
characteristics=['[[DEVELOP]]', '[[ENERGY]]'],
requires="[[qprtrb]]",
- text="""
+ text=r"""
Gives the real and imaginary parts of a scalar potential perturbation. Can be
specified in Ha (the default), Ry, eV or Kelvin, since [[vprtrb]] has the
'[[ENERGY]]' characteristics.
@@ -18806,7 +18807,7 @@ Variable(
defaultval=1,
mnemonics="Wannier90- INItial PROJections",
requires="[[prtwant]] == 2 or [[prtwant]] == 3",
- text="""
+ text=r"""
In order to find the Maximally Localized Wannier Functions, the user has to
provide an initial guess. A set of localized trial orbitals is chosen
corresponding to some rough initial guess at the Wannier Functions, and these
@@ -18834,7 +18835,7 @@ Variable(
mnemonics="Wannier90- PRINT UNKp.s file",
commentdefault="""The default is set to zero because UNKp.s files occupy a lot of memory.""",
requires="[[prtwant]] == 2 or [[prtwant]] == 3",
- text="""
+ text=r"""
Defines whether or not the UNKp.s file will be printed.
* [[w90prtunk]] = 0: Do not print the UNKp.s files
@@ -18887,7 +18888,7 @@ Variable(
defaultval=1.0,
mnemonics="WaveFunctions MIXing factor",
requires="[[usefock]] > 0 and [[nnsclohf]] >0 and [[fockoptmix]]/100 > 0",
- text="""
+ text=r"""
When the wavefunctions are determined using a SCF double loop (hybrid
functionals), [[wfmix]] provides the mixing factor to obtain the new input
wavefunctions by the combination of the earlier input wavefunctions and
@@ -18911,7 +18912,7 @@ Variable(
mnemonics="WaveFunction OPTimisation ALGorithm",
characteristics=['[[DEVELOP]]'],
commentdefault="0 when [[usepaw]] = 0 (norm-conserving pseudopotentials), 10 when [[usepaw]] = 1 (PAW); 114 if [[paral_kgb]] = 1.",
- text="""
+ text=r"""
Allows one to choose the algorithm for the optimisation of the wavefunctions.
The different possibilities are:
@@ -18985,7 +18986,7 @@ Variable(
defaultval=MultipleValue(number='[[nkpt]]', value=1.0),
mnemonics="WeighTs for K points",
commentdefault="Except when [[kptopt]]/=0",
- text="""
+ text=r"""
Gives the k point weights.
The k point weights will have their sum (re)normalized to 1 (unless
[[occopt]] = 2 and [[kptopt]] = 0; see description of [[occopt]]) within the
@@ -19004,7 +19005,7 @@ Variable(
defaultval=1,
mnemonics="WeighTs for the current Q-points",
commentdefault="Except when [[qptopt]]/=0",
- text="""
+ text=r"""
Gives the current q-point weight.
""",
),
@@ -19017,7 +19018,7 @@ Variable(
dimensions="scalar",
defaultval=0,
mnemonics="WaVeLet BIGDFT Comparison",
- text="""
+ text=r"""
This variable is used for the wavelets capabilities of ABINIT (see [[usewvl]]).
It is used to compare the results obtained with ABINIT with those obtained
with BigDFT stand-alone. When it is set to 1, ABINIT will follow the workflow
@@ -19033,7 +19034,7 @@ Variable(
dimensions="scalar",
defaultval=6.0,
mnemonics="WaVeLet Coarse grid Radius MULTiplier",
- text="""
+ text=r"""
This factor is used to define the expansion of the coarse resolution grid in
the case of wavelets (see [[usewvl]]). The grid is made of points inside
spheres centered on atoms. The radius of these spheres are the product between
@@ -19050,7 +19051,7 @@ Variable(
dimensions="scalar",
defaultval=10.0,
mnemonics="WaVeLet Fine grid Radius MULTiplier",
- text="""
+ text=r"""
This factor is used to define the expansion of the fine resolution grid in
the case of wavelets (see [[usewvl]]). This fine resolution grid has the same
grid step than the coarse one (see [[wvl_crmult]] ), but on each point, 8
@@ -19071,7 +19072,7 @@ Variable(
defaultval=0.5,
mnemonics="WaVeLet H step GRID",
characteristics=['[[LENGTH]]'],
- text="""
+ text=r"""
It gives the step size in real space for the grid resolution in the wavelet
basis set. This value is highly responsible for the memory occupation in the
wavelet computation. The value is a length in atomic units.
@@ -19086,7 +19087,7 @@ Variable(
dimensions=[2],
defaultval=[1, 100],
mnemonics="WaVeLet Number of GAUSSians",
- text="""
+ text=r"""
In the wavelet-PAW computation case, projectors may be fitted to a sum of
complex Gaussians. The fit is done for [[wvl_ngauss]](1), [[wvl_ngauss]](1)+1... up
to [[wvl_ngauss]](2) Gaussians.
@@ -19101,7 +19102,7 @@ Variable(
dimensions="scalar",
defaultval=5,
mnemonics="WaVeLet maximum Number of PReConditionner Conjugate Gradient iterations",
- text="""
+ text=r"""
In the wavelet computation case, the wavefunctions are directly minimised
using a real-space preconditionner. This preconditionner has internally some
conjugate gradient iterations. This value defines a boundary for the number of
@@ -19117,7 +19118,7 @@ Variable(
dimensions=[3, 'min([[natom]],[[natrd]])'],
mnemonics="vectors (X) of atom positions in cartesian coordinates -length in ANGSTrom-",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the cartesian coordinates of atoms within unit cell, in angstrom. This
information is redundant with that supplied by array [[xred]] or [[xcart]].
If [[xred]] and [[xangst]] are ABSENT from the input file and [[xcart]] is
@@ -19141,7 +19142,7 @@ Variable(
defaultval=1e-14,
mnemonics="eXchange-Correlation - DENsity POSitivity value",
characteristics=['[[DEVELOP]]'],
- text="""
+ text=r"""
For the evaluation of the exchange-correlation functionals, the density cannot
be negative, or even too small (e.g. the LDA exchange kernel behaves like the
density at power -(2/3), and the density is used at the denominator of
@@ -19203,7 +19204,7 @@ Variable(
dimensions=[3, 'min([[natom]],[[natrd]])'],
mnemonics="vectors (X) of atom positions in CARTesian coordinates",
characteristics=['[[EVOLVING]]', '[[LENGTH]]'],
- text="""
+ text=r"""
Gives the cartesian coordinates of atoms within unit cell. This information is
redundant with that supplied by array [[xred]] or [[xangst]]. By default,
[[xcart]] is given in Bohr atomic units (1 Bohr=0.5291772108 Angstroms),
@@ -19227,7 +19228,7 @@ Variable(
defaultval=0,
mnemonics="eXchange Correlation functional LEVEL",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
Automatically determined from the value of [[ixc]].
* 0 --> No XC contribution.
@@ -19274,7 +19275,7 @@ Variable(
defaultval=MultipleValue(number=None, value=0.0),
mnemonics="X(position) in REDuced coordinates of the SPHeres for dos projection in the EXTRA set",
requires="[[natsph_extra]] > 0",
- text="""
+ text=r"""
The positions in reduced coordinates of extra spheres used in the DOS
projection, simulating an STS signal. See [[natsph_extra]] for a more complete description.
""",
@@ -19288,7 +19289,7 @@ Variable(
dimensions="scalar",
mnemonics="XYZ FILE input for geometry",
characteristics=['[[INPUT_ONLY]]'],
- text="""
+ text=r"""
Gives the name of a xyz format file, to take [[natom]], [[ntypat]], [[typat]],
[[znucl]], and [[xangst]] from. This input can not be mixed with normal atom
specifications for other datasets.
@@ -19311,7 +19312,7 @@ Variable(
characteristics=['[[ENERGY]]'],
commentdefault="0.0036749326 Ha = 0.1 eV",
requires="[[optdriver]] in [3,4,99]",
- text="""
+ text=r"""
It is meant to avoid some divergences that might occur during the evaluation
of the Adler-Wiser expression of the irreducible polarizability
([[optdriver]] = 3) or during the numerical treatment of the integrals defining
@@ -19340,7 +19341,7 @@ Variable(
defaultval=0,
mnemonics="ZEEMAN FIELD",
characteristics=['[[MAGNETIC_FIELD]]'],
- text="""
+ text=r"""
Give the value of the Zeeman field, $H$, acting on the spinorial wavefunctions.
Note that Tesla are admitted. This sets the magnitude of $\mu_0H$, in Tesla,
with H in Amperes/metre.
@@ -19356,7 +19357,7 @@ Variable(
defaultval="[[AUTO_FROM_PSP]]",
mnemonics="Z (charge) of the IONs for the different TYPes of AToms",
characteristics=['[[INTERNAL_ONLY]]'],
- text="""
+ text=r"""
Charge of the pseudo-ion (=number of valence electrons that are needed to
screen exactly the pseudopotential).
""",
@@ -19370,7 +19371,7 @@ Variable(
dimensions=['[[npsp]]'],
mnemonics="charge -Z- of the NUCLeus",
characteristics=['[[NO_MULTI]]'],
- text="""
+ text=r"""
Gives nuclear charge for each type of pseudopotential, in order.
If [[znucl]] does not agree with nuclear charge, as given in pseudopotential
files, the program writes an error message and stops.
@@ -19391,7 +19392,7 @@ Variable(
defaultval=[5.0, 59.0, 6.0],
dimensions=[3],
mnemonics="Temperature MESH",
- text="""
+ text=r"""
This variable defines the linear mesh of temperatures used in the EPH code ([[optdriver]] = 7).
The first entry gives the initial temperature in Kelvin, the second entry the linear step in Kelvin,
the third entry is the number of points in the mesh. The default value corresponds to 6 points between 5 K and 300 K.
@@ -19430,7 +19431,7 @@ Variable(
topics=['SelfEnergy_useful'],
vartype="integer",
defaultval=0,
- dimensions="[3]",
+ dimensions=[3],
requires="[[optdriver]] in [4, 7]",
mnemonics="SIGMA: Number of Grid points for K PoinTs generation",
text=r"""
@@ -19457,7 +19458,7 @@ Variable(
dimensions="scalar",
requires="[[optdriver]] in [4, 7]",
mnemonics="SIGMA: Number of SHIFTs for K point grids",
- text="""
+ text=r"""
The number of shifts in [[sigma_shiftk]].
""",
),
diff --git a/abimkdocs/variables_aim.py b/abimkdocs/variables_aim.py
index d287b1b385..8e917793ad 100644
--- a/abimkdocs/variables_aim.py
+++ b/abimkdocs/variables_aim.py
@@ -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]]
diff --git a/abimkdocs/variables_anaddb.py b/abimkdocs/variables_anaddb.py
index a248fe2c65..b69f1fef9e 100644
--- a/abimkdocs/variables_anaddb.py
+++ b/abimkdocs/variables_anaddb.py
@@ -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
diff --git a/abimkdocs/variables_multibinit.py b/abimkdocs/variables_multibinit.py
index d5b484384c..d0fb153251 100644
--- a/abimkdocs/variables_multibinit.py
+++ b/abimkdocs/variables_multibinit.py
@@ -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.
""",
),
diff --git a/abimkdocs/variables_optic.py b/abimkdocs/variables_optic.py
index 8273e1258f..d3c8547233 100644
--- a/abimkdocs/variables_optic.py
+++ b/abimkdocs/variables_optic.py
@@ -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
diff --git a/abimkdocs_tests/test_variables.py b/abimkdocs_tests/test_variables.py
index 9b9dcecad2..4c3824b6d8 100644
--- a/abimkdocs_tests/test_variables.py
+++ b/abimkdocs_tests/test_variables.py
@@ -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
diff --git a/mksite.py b/mksite.py
index bedbaa1241..77a2c302ed 100755
--- a/mksite.py
+++ b/mksite.py
@@ -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)