DFT-FE 1.3.0-pre
Density Functional Theory With Finite-Elements
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exchangeCorrelationFunctionalEvaluator.h File Reference
#include <MemoryStorage.h>
#include <cmath>
#include <XCfunctionalDefs/xc_params.h>
#include <exchangeCorrelationFunctionalEvaluation.def>

Go to the source code of this file.

Namespaces

namespace  dftfe
 

Macros

#define DFTFE_FUNCTIONALEVALUATOR_LDA_X(NAME, BODY)
 
#define DFTFE_FUNCTIONALEVALUATOR_LDA_C(NAME, BODY)
 
#define DFTFE_FUNCTIONALEVALUATOR_GGA_X(NAME, BODY)
 
#define DFTFE_FUNCTIONALEVALUATOR_GGA_C(NAME, BODY)
 
#define DFTFE_FUNCTIONALEVALUATOR_MGGA_X(NAME, BODY)
 
#define DFTFE_FUNCTIONALEVALUATOR_MGGA_C(NAME, BODY)
 
#define LDA_X_SLATER
 
#define LDA_C_PW
 
#define LDA_C_PZ
 
#define LDA_C_VWN
 
#define GGA_X_PBE
 
#define GGA_C_PBE
 
#define GGA_X_RPBE
 
#define MGGA_X_R2SCAN
 
#define MGGA_C_R2SCAN
 
#define MGGA_X_SCAN
 
#define MGGA_C_SCAN
 
#define UTILS
 
#define M_SQRTPI   1.772453850905516027298167483341145182798
 
#define M_CBRTPI   1.464591887561523263020142527263790391739
 
#define M_SQRT3   1.732050807568877293527446341505872366943
 
#define M_CBRT2   1.259921049894873164767210607278228350570
 
#define M_CBRT3   1.442249570307408382321638310780109588392
 
#define M_CBRT4   1.587401051968199474751705639272308260391
 
#define M_CBRT5   1.709975946676696989353108872543860109868
 
#define M_CBRT6   1.817120592832139658891211756327260502428
 
#define M_CBRT7   1.912931182772389101199116839548760282862
 
#define M_CBRT9   2.080083823051904114530056824357885386338
 
#define M_PI   3.14159265358979323846
 
#define POW_1_3(x)
 
#define POW_3_2(x)
 
#define POW_1_4(x)
 
#define LOG_DBL_MIN   (std::log(DBL_MIN))
 
#define LOG_DBL_MAX   (std::log(DBL_MAX))
 
#define SQRT_DBL_EPSILON   (std::sqrt(DBL_EPSILON))
 
#define DBL_EPSILON   2.2204460492503131e-16
 
#define my_piecewise3(c, x1, x2)
 
#define my_piecewise5(c1, x1, c2, x2, x3)
 
#define m_min(x, y)
 
#define m_max(x, y)
 
#define DFTFE_KERNEL_ARGUMENT(...)
 

Macro Definition Documentation

◆ DBL_EPSILON

#define DBL_EPSILON   2.2204460492503131e-16

◆ DFTFE_FUNCTIONALEVALUATOR_GGA_C

#define DFTFE_FUNCTIONALEVALUATOR_GGA_C ( NAME,
BODY )
Value:
template <dftfe::utils::MemorySpace memorySpace> \
void GGAC_##NAME( \
dftfe::uInt numPoints, \
const dftfe::utils::MemoryStorage<double, memorySpace> &densityValues, \
const dftfe::utils::MemoryStorage<double, memorySpace> &sigmaValues, \
dftfe::utils::MemoryStorage<double, memorySpace> &corrEnergyOut, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdecDensity, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdecSigma);
dftfe::utils::MemoryStorage
Definition MemoryStorage.h:33
dftfe::uInt
std::uint32_t uInt
Definition TypeConfig.h:10

◆ DFTFE_FUNCTIONALEVALUATOR_GGA_X

#define DFTFE_FUNCTIONALEVALUATOR_GGA_X ( NAME,
BODY )
Value:
template <dftfe::utils::MemorySpace memorySpace> \
void GGAX_##NAME( \
dftfe::uInt numPoints, \
const dftfe::utils::MemoryStorage<double, memorySpace> &densityValues, \
const dftfe::utils::MemoryStorage<double, memorySpace> &sigmaValues, \
dftfe::utils::MemoryStorage<double, memorySpace> &exEnergyOut, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdexDensity, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdexSigma);

◆ DFTFE_FUNCTIONALEVALUATOR_LDA_C

#define DFTFE_FUNCTIONALEVALUATOR_LDA_C ( NAME,
BODY )
Value:
template <dftfe::utils::MemorySpace memorySpace> \
void LDAC_##NAME( \
dftfe::uInt numPoints, \
const dftfe::utils::MemoryStorage<double, memorySpace> &densityValues, \
dftfe::utils::MemoryStorage<double, memorySpace> &corrEnergyOut, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdecDensity);

◆ DFTFE_FUNCTIONALEVALUATOR_LDA_X

#define DFTFE_FUNCTIONALEVALUATOR_LDA_X ( NAME,
BODY )
Value:
template <dftfe::utils::MemorySpace memorySpace> \
void LDAX_##NAME( \
dftfe::uInt numPoints, \
const dftfe::utils::MemoryStorage<double, memorySpace> &densityValues, \
dftfe::utils::MemoryStorage<double, memorySpace> &exEnergyOut, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdexDensity);

◆ DFTFE_FUNCTIONALEVALUATOR_MGGA_C

#define DFTFE_FUNCTIONALEVALUATOR_MGGA_C ( NAME,
BODY )
Value:
template <dftfe::utils::MemorySpace memorySpace> \
void MGGAC_##NAME( \
dftfe::uInt numPoints, \
const dftfe::utils::MemoryStorage<double, memorySpace> &densityValues, \
const dftfe::utils::MemoryStorage<double, memorySpace> &sigmaValues, \
const dftfe::utils::MemoryStorage<double, memorySpace> &tauValues, \
dftfe::utils::MemoryStorage<double, memorySpace> &corrEnergyOut, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdecDensity, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdecSigma, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdecTau, \
bool tauNeededC, \
bool enforceFHCC);

◆ DFTFE_FUNCTIONALEVALUATOR_MGGA_X

#define DFTFE_FUNCTIONALEVALUATOR_MGGA_X ( NAME,
BODY )
Value:
template <dftfe::utils::MemorySpace memorySpace> \
void MGGAX_##NAME( \
dftfe::uInt numPoints, \
const dftfe::utils::MemoryStorage<double, memorySpace> &densityValues, \
const dftfe::utils::MemoryStorage<double, memorySpace> &sigmaValues, \
const dftfe::utils::MemoryStorage<double, memorySpace> &tauValues, \
dftfe::utils::MemoryStorage<double, memorySpace> &exEnergyOut, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdexDensity, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdexSigma, \
dftfe::utils::MemoryStorage<double, memorySpace> &pdexTau, \
bool tauNeededX, \
bool enforceFHCX);

◆ DFTFE_KERNEL_ARGUMENT

#define DFTFE_KERNEL_ARGUMENT ( ...)
Value:
__VA_ARGS__

◆ GGA_C_PBE

#define GGA_C_PBE

◆ GGA_X_PBE

#define GGA_X_PBE

◆ GGA_X_RPBE

#define GGA_X_RPBE

◆ LDA_C_PW

#define LDA_C_PW

◆ LDA_C_PZ

#define LDA_C_PZ

◆ LDA_C_VWN

#define LDA_C_VWN

◆ LDA_X_SLATER

#define LDA_X_SLATER

◆ LOG_DBL_MAX

#define LOG_DBL_MAX   (std::log(DBL_MAX))

◆ LOG_DBL_MIN

#define LOG_DBL_MIN   (std::log(DBL_MIN))

◆ M_CBRT2

#define M_CBRT2   1.259921049894873164767210607278228350570

◆ M_CBRT3

#define M_CBRT3   1.442249570307408382321638310780109588392

◆ M_CBRT4

#define M_CBRT4   1.587401051968199474751705639272308260391

◆ M_CBRT5

#define M_CBRT5   1.709975946676696989353108872543860109868

◆ M_CBRT6

#define M_CBRT6   1.817120592832139658891211756327260502428

◆ M_CBRT7

#define M_CBRT7   1.912931182772389101199116839548760282862

◆ M_CBRT9

#define M_CBRT9   2.080083823051904114530056824357885386338

◆ M_CBRTPI

#define M_CBRTPI   1.464591887561523263020142527263790391739

◆ m_max

#define m_max ( x,
y )
Value:
(((x)>(y)) ? (x) : (y))

◆ m_min

#define m_min ( x,
y )
Value:
(((x)<(y)) ? (x) : (y))

◆ M_PI

#define M_PI   3.14159265358979323846

◆ M_SQRT3

#define M_SQRT3   1.732050807568877293527446341505872366943

◆ M_SQRTPI

#define M_SQRTPI   1.772453850905516027298167483341145182798

◆ MGGA_C_R2SCAN

#define MGGA_C_R2SCAN

◆ MGGA_C_SCAN

#define MGGA_C_SCAN

◆ MGGA_X_R2SCAN

#define MGGA_X_R2SCAN

◆ MGGA_X_SCAN

#define MGGA_X_SCAN

◆ my_piecewise3

#define my_piecewise3 ( c,
x1,
x2 )
Value:
((c) ? (x1) : (x2))

◆ my_piecewise5

#define my_piecewise5 ( c1,
x1,
c2,
x2,
x3 )
Value:
((c1) ? (x1) : ((c2) ? (x2) : (x3)))

◆ POW_1_3

#define POW_1_3 ( x)
Value:
pow((x), 1.0/3.0)

◆ POW_1_4

#define POW_1_4 ( x)
Value:
pow((x), 1.0/4.0)

◆ POW_3_2

#define POW_3_2 ( x)
Value:
pow((x), 3.0/2.0)

◆ SQRT_DBL_EPSILON

#define SQRT_DBL_EPSILON   (std::sqrt(DBL_EPSILON))

◆ UTILS

#define UTILS
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