xc_matrix_sparse.cc File Reference

The sparse XC matrix evaluator. More...

#include <pthread.h>
#include "aos.h"
#include "integrator.h"
#include "sparse_matrix.h"
#include "xc_matrix_sparse.h"
#include "dft_common.h"
#include "grid_reader.h"
#include "output.h"
#include "utilities.h"
#include "xc_evaluators.hpp"
#include "grid_hicu.h"

Classes

class  XCEvaluator
class  XCEvaluatorRestricted
struct  XcData
class  XCEvaluatorUnrestricted

Defines

#define _XOPEN_SOURCE   500
#define _XOPEN_SOURCE_EXTENDED   1
#define WITH_PTHREAD   1
#define restrict

Functions

static void * xcWorker (void *data)
real getXC_mt (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &dens, symmMatrix &xcm, real *xcEnergy, std::vector< int > const &permutationHML)
real getXC_seq (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &dens, symmMatrix &xcm, real *xcEnergy, std::vector< int > const &permutationHML)
real getUXC_seq (const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)

Variables

static pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER
static pthread_mutex_t dft_hicu_grid_init_mutex = PTHREAD_MUTEX_INITIALIZER


Detailed Description

The sparse XC matrix evaluator.

(c) Pawel Salek, pawsa@theochem.kth.se. 2002.04.05

This module evaluates DFT contribution KS matrix.


Define Documentation

#define _XOPEN_SOURCE   500

#define _XOPEN_SOURCE_EXTENDED   1

#define restrict

#define WITH_PTHREAD   1


Function Documentation

real getUXC_seq ( const BasisInfoStruct bis,
const IntegralInfo integralInfo,
const Molecule mol,
const Dft::GridParams gss,
int  nElectrons,
const symmMatrix densA,
const symmMatrix densB,
symmMatrix xcA,
symmMatrix xcB,
real xcEnergy,
std::vector< int > const &  permutationHML 
)

real getXC_mt ( const BasisInfoStruct bis,
const IntegralInfo integralInfo,
const Molecule mol,
const Dft::GridParams gss,
int  nElectrons,
const symmMatrix dens,
symmMatrix xcm,
real xcEnergy,
std::vector< int > const &  permutationHML 
)

real getXC_seq ( const BasisInfoStruct bis,
const IntegralInfo integralInfo,
const Molecule mol,
const Dft::GridParams gss,
int  nElectrons,
const symmMatrix dens,
symmMatrix xcm,
real xcEnergy,
std::vector< int > const &  permutationHML 
)

static void* xcWorker ( void *  data  )  [static]


Variable Documentation

pthread_mutex_t dft_hicu_grid_init_mutex = PTHREAD_MUTEX_INITIALIZER [static]

pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER [static]


Generated on Wed Nov 21 09:32:39 2012 for ergo by  doxygen 1.4.7