named parameter. The data type of the parameter can be any atomic
data, e.g., int, double, fixed-length vector. Any datatype which
implements io operators (<< and >> in C++) is valid.
ID of the parameter.
Reference to other parameter
Name of the parameter in the application. The parameters are
extensively used to set the simulation parameters with default
values. The parammeters with the same names are accepted and the
last value is used.
generic attribute of an object which is a collection of atomic
components. For example, particleset consists of 1 to any number of
particles and each particle has attributes, e.g., position, id,
velocity etc. The particles that belong to a particleset have the
same number of attributes.
Name of the attribute type.
Data type of the attribType.
True if the values are in the unit. An example is posArray which
can be in the unit of a supercell or Cartesian unit.
The size of this attribute.
Class to encapsulate array types. Attributes are used to define the
dimensionality and the datatype of the array.
Type of the array elements. Intrisic data types of C++ and user
classes which implement the basic I/O operators, e.g. TinyVector
of a fixed dimension of any type.
The dimension of an array. The dimensions of a multi-dimensional
array are given by integers separated by commas.
Link to an external data source, e.g., the full path of a hdf5
dataset.
A group to which any number of components of an object belong.
Common properties of the elements in this group. The reserved
names of the parameters are charge, valencecharge, and mass.
Attributes of the elements of this group. The reserved names are
position, id, and ionid.
descriptins of the application including the version of an
application and special features of the application.
Define a project.
Title of the project.
Serial number to manage multiple runs of a project.
random generator.
hdf5 file
unit cell of a simulation.
1.0
13.66536560e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 13.66536560e+00 0.0000000000e+00
0.0000000000e+00 0.0000000000e+00 13.66536560e+00
p p p
10
]]>
Define a set of particles. Typically used to give an input
configuration. UnitCell is optional.
Define the unit cell of a simulation.
Define distinct groups of the particles in this particleset.
Add generic particle attributes. The number of data per attribute
is defined by num of ParticleSetType. Reserved names are position,
id and ionid.
The number of particles contained in a ParticleSet. If it is
non-zero integer, ohmms assumes that the input attributes
(attribType) contain the same number of data.
Keyword/enumeration to describe a particleset.
Hamiltonian
Operators that make up a Hamiltonian
Pseudopotential for a species
Define a basisGroup for each channel. The number of basisGroupType
elements is related to the size of a bsis set.
basisSet associated with an atom or any object identified a
coordinate.
Dirac determinant.
general basis set.
Slater determinant
elementary scaling functor for Jastrow function
Jastrow correlation function
Set of Slater Determinants
Many-body trial wave function
Any number of correlation functions
Generic one-dimensional function with respect to an origin
One-dimensional grid
First value of the grid
Last value of the grid
Grid type
Number of grid points where the data are defined. The valid range
of the indices depends on closed attribute.
If closed="yes", the data are defined on [ri,rf]. If closed="no",
on [ri,rf).
occuation number
Complex type defining a system for a QMC simulation.
Define a simulation cell for the particlesets within this
qmcsystem declaration.
Common attributes for qmc drivers
A title of this qmc secton.
Update mode of a qmc driver. pbyp: particle-by-particle update
walker: walker-by-walker update
If yes, the section is appended to a preceeding qmc section.
Attributes for umbrella sampling
reference to a set of particleset, wavefunction and hamiltonian for
correlated sampling
The name of wavefunction.
The name of hamiltonian.
QMC section
A loop of QMC sections to execute multiple times with the same
simulation parameters.
Maximum number of iterations of this loop. The state, parameters
and execution orders are preserved within a loop. project/@series
is automatically increted whenever a loop is completed.
root of qmc simulation
Describe a project. id and series are used to group the runs.
Comments on the application used for a run.
Set the seeds for the random number generators. Default is to
assign parallel random numbers based on the date and time of a
run.
Define a particleset.
Define a trial wavefunction.
Define a hamiltonian.
A composite class which can have particlesets, wavefunction and
hamiltonian.
Interface to include an external xml file.
Execute a qmc section.
Execute the enclosed qmc sections multiple times.
Root of external xml documents to define a QMC system. In general,
tools generate a xml file which contains particlesets and
wavefunctions extracted from the outputs of DFT/QC packages.