Overview of package pw

Real-Space and Plane-Wave Grids

cp_linked_list_pw
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cube_utils
for a given dr()/dh(r) this will provide the bounds to be used if one wants to go over a sphere-subregion of given radius
dct
the type I Discrete Cosine Transfrom (DCT-I)
dg_rho0_types
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dg_types
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dgs
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dielectric_methods
methods for evaluating the dielectric constant
dielectric_types
dielectric constant data type
dirichlet_bc_methods
subroutines for defining and creating Dirichlet type subdomains
dirichlet_bc_types
Dirichlet boundary condition data types
fft_tools
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lazy
Filters for interpolating scaling functions .
lgrid_types
Scratch space for multiple threads writing to rs grids (see qs_collocate_density.F for an example)
mt_util
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ps_implicit_methods
The implicit (generalized) Poisson solver
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver
ps_wavelet_base
Creates the wavelet kernel for the wavelet based poisson solver.
ps_wavelet_fft3d
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ps_wavelet_kernel
Creates the wavelet kernel for the wavelet based poisson solver.
ps_wavelet_methods
Definition and initialisation of the ps_wavelet data type.
ps_wavelet_scaling_function
Creates the wavelet kernel for the wavelet based poisson solver.
ps_wavelet_types
Definition and initialisation of the ps_wavelet data type.
ps_wavelet_util
Performs a wavelet based solution of the Poisson equation.
pw_cuda
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pw_grid_info
This module returns additional info on PW grids
pw_grid_types
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pw_grids
This module defines the grid data type and some basic operations on it
pw_methods
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pw_poisson_methods
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pw_poisson_types
functions related to the poisson solver on regular grids
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate grids that are never given back.
pw_spline_utils
different utils that are useful to manipulate splines on the regular grid of a pw
pw_types
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realspace_grid_cube
Generate Gaussian cube files
realspace_grid_types
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rs_methods
numerical operations on real-space grid