ergo
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.h"
#include "grid_hicu.h"

Classes

class  XCEvaluator
 
class  XCEvaluatorRestricted
 
struct  XcData
 
class  XCEvaluatorUnrestricted
 

Macros

#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.

Author
: Pawel Salek responsible

(c) Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se. 2002.04.05

This module evaluates DFT contribution KS matrix.

Macro Definition Documentation

◆ restrict

#define restrict

◆ WITH_PTHREAD

#define WITH_PTHREAD   1

Function Documentation

◆ getUXC_seq()

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 
)

◆ getXC_mt()

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 
)

◆ getXC_seq()

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 
)

◆ xcWorker()

Variable Documentation

◆ dft_hicu_grid_init_mutex

pthread_mutex_t dft_hicu_grid_init_mutex = PTHREAD_MUTEX_INITIALIZER
static

◆ dft_prop_mutex

pthread_mutex_t dft_prop_mutex = PTHREAD_MUTEX_INITIALIZER
static