▼ bigdft-lp-master | |

▼ doc | Contains some documentations about BigDFT |

README | README about the documentation of BigDFT and especially the main rules to develop it |

▼ flib | This directory contains the flib library (memory allocation, dictionaries, ...) |

► src | Directory source of the flib library |

callbacks.f90 | Contains definition of callback mechanisms for BigDFT |

deallocate-multiple-inc-ptr.f90 | Include fortran file for deallocation template, multiple freeing of homogeneous and inhomogeneous kinds |

dictionaries.f90 | Module defining a dictionary |

dictionaries_base.f90 | Module defining a dictionary |

dynamic_memory.f90 | Manage dynamic memory allocation |

error_handling.f90 | Module defining handling of errors In the spirit of this module each error message is handled separately. The user of this module is able to define the stopping routine, the new error and the error codes |

f_lib_highlev.f90 | High level routines which needs more medium-level modules of the f_lib. They should be external, in the sense that no interface should be needed to call them |

f_malloc.f90 | Manage dynamic memory allocation control structures |

flush.f90 | Routine to flush a unit file |

getadd.f90 | Routines to deal with the address of objects or external functions |

mem_profiling.f90 | Memory profiling module (flib) |

razero.f90 | Routines to initialize to zero arrays |

time.f90 | Define routines for timing |

yaml_output.f90 | Define the modules (yaml_strings and yaml_output) and the methods to write yaml output yaml: Yet Another Markup Language -> Y Ain't a Markup Language (Human readable ML) |

yaml_parse.f90 | Module to parse the yaml (flib library) |

yaml_strings.f90 | Define the modules (yaml_strings and yaml_output) and the methods to write yaml output yaml: Yet Another Markeup Language (ML for Human) |

► tests | Contains some tests for the flib library |

dicts.f90 | Test the dictionaries of flib |

dynmem.f90 | Test the dynamic memory allocation of the flib library |

errs.f90 | Test the error handling part of flib |

yaml_invoice.f90 | Test yaml output module |

yaml_test.f90 | Test yaml_output module |

yamlout.f90 | Routine to tests yaml_output module |

README | README of the flib library |

▼ PSolver | Directory containing the PSolver library |

► src | Directory containing the source of the PSolver library |

Build_Kernel.f90 | Routines to build the kernel used by the Poisson solver |

conv_check_fft.f90 | Check convolutions on GPU |

conv_check_fftw.f90 | Program test for the convolution in GPU |

createKernel.f90 | Routines to create the kernel for Poisson solver |

Poisson_Solver.f90 | Define the module for Poisson Solver |

PSolver_Base_new.f90 | New routines for Poisson solver |

PSolver_Main.f90 | Main routine to perform Poisson solver calculation |

scaling_function.f90 | Routines which define and use scaling functions |

wofz.f90 | Routines to calculate the Faddeeva-function |

► tests | Contains some tests for the PSolver library |

INSTALL | Installation of the PSolver library |

PS_Check.f90 | Performs a check of the Poisson Solver suite by running with different regimes and for different choices of the XC functionals |

PS_Exercise.f90 | Exercise using the Poisson solver |

PS_Program.f90 | Program test for Poisson Laplacian V = 4pi rho May work either in parallel or in serial case And for different geometries |

README | Tests for the Poisson Solver package |

README | README of the source directory of the PSolver library |

▼ src | |

► modules | |

ao_inguess.f90 | Medium-level routines associated to the generation of Atomic Orbitals inputguess wavefunctions |

atoms_data.f90 | Routines associated to the generation of data for atoms of the system |

base.f90 | Module base of BigDFT package |

BigDFT_API.f90 | Define main module for BigDFT API |

communications.f90 | File defining the structures and the routines for the communication between processes |

communications_base.f90 | File defining the structures and the routines for the communication between processes |

communications_init.f90 | File defining the routines to initialize the communications between processes |

constrained_dft.f90 | Constrained DFT (based on linear version) |

defs.f90 | File defining parameters for BigDFT package (processed by the build system) |

diis_module.f90 | DIIS and Steepest descent routines |

fermi_level.f90 | BigDFT package performing ab initio calculation based on wavelets |

foe_base.f90 | |

fragments.f90 | Module to handle the fragments of a system |

gaussians.f90 | Define operations over gaussian functions |

input.f90 | Modules to handle input variables |

input_dicts.f90 | Modules which contains all the interfaces to parse input dictionary |

input_keys.f90 | Module to store all dictionary keys of the input files |

interfaces.f90 | Define the module module_interfaces containing all interfaces |

internal_coordinates.f90 | Handle Internal coordinates |

locregs.f90 | Datatypes and associated methods relative to the localization regions |

op2p_module.f90 | File to define information used for the overlap point to point between wavefunctions |

private_api.f90 | Define interface for private API |

psp_projectors.f90 | Datatypes and associated methods relativ s to the nonlocal projectors |

sparsematrix.f90 | File defining the structures to deal with the sparse matrices |

sparsematrix_base.f90 | File defining the structures to deal with the sparse matrices |

sparsematrix_init.f90 | File defining the structures to deal with the sparse matrices |

types.f90 | Define the fortran types |

vdwcorrection.f90 | Routines to do Van der Waals correction |

xc.f90 | Wrapper around XC library routines (both ABINIT and LibXC) |

external.f90 | External routines of the BigDFT library |

▼ tests | Contains all non-regression tests for BigDFT |

► DFT | Contains all tests related to the ground-state calculations |

► cubic | Contains the non-regression test for the cubic version (ground-state calculations) |

► PAW | |

README | |

README | README of the non-regression tests for the cubic version (ground-state calculations) |

► linear | Contains the non-regression tests for the linear version (ground-state calculations) |

README | README of the non-regression tests for the linear version (ground-state calculations) |

► postSCF | Contains the non-regression tests for the features after converging the wavefunctions |

README | README of the non-regression tests for features after converging wavefunctions |

README | README of the non-regression tests devoted to ground-state calculation capabilities |

► libs | Directory of the tests for internal libraries |

► coordinatetransform | |

driver.f90 | |

► dsygv | Tests for the routine dsygv (symmetric matrices) |

dsygv_init_matrices.f90 | Initialize the matrices for the test of dsygv |

dsygv_interfaces.f90 | Module for the dsygv test |

dsygv_test.f90 | Program to test the dsygv routine |

dsygv_wrappers.f90 | Routines to wrap the dsygv call for the test of dsygv (Lapack or Scalapak) |

► fft | Performs some tests on FFT library in serial |

fft_cache.f90 | Calculate the optimal cache parameter for the FFT routine |

fft_check.f90 | Check the FFT routine |

README | README of the FFT tests |

► ftypes | Contains some tests about the bindings of BigDFT with python |

README | Readme of the ftypes tests |

► IO-wf | Tests writing and reading wavefunctions with NetCDF file format |

check_lib.f90 | Check the input/output routines for the wavefunctions |

README | README of the Input/output wavefunction tests |

► OP2P | |

example.f90 | Test of the overlap point to point |

kpts_check.f90 | Test the kpoints in OP2P |

mpi_check.f90 | Test of the overlap point to point (mpi) |

mpi_layer.f90 | Module for the test OP2P (overlap point to point) |

► overlapgeneral | |

driver.f90 | Test program |

► psp | Tests the pseudoptentials inside BigDFT (pspconf.f90) |

check_psp.f90 | Check pseudopotentials |

► xc | |

test_xc.f90 | Test of the libxc library |

► xcPSolver | |

fisf.f90 | Fourier transform coefficient of the interpolating scaling function |

gaussian.f90 | Use integral form for Poisson solver |

PS_Check.f90 | Performs a check of the Poisson Solver suite by running with different regimes and for different choices of the XC functionals |

PS_Integral.f90 | Use integral form for Poisson solver |

README | README of the non-regression tests for the internal libraries |

► overDFT | Directory for the tests about functionalities on top of KS calculations |

README | README of the non-regression tests for the functionalities on top of KS calculations |

► tutorials | Contains the BigDFT tutorials |

► dev | |

toy_model.f90 | Toy program to use BigDFT API |

README | README of the directory containg the tutorials of BigDFT |

README | README of the non-regression tests of BigDFT |

AUTHORS | List of the contributors for the different versions of BigDFT |

COPYING | BigDFT License (see GNU GENERAL PUBLIC LICENSE) |

INSTALL | Installation of BigDFT |

NEWS | News of the BigDFT project |

README | README of the src directory for the project BigDFT |