radial.cpp File Reference

#include <algorithm>
#include <complex>
#include <cmath>
#include <cstdio>
#include <cstring>
#include "hex-arrays.h"
#include "hex-csrmatrix.h"
#include "hex-hdffile.h"
#include "hex-special.h"
#include "hex-symbandmatrix.h"
#include "bspline.h"
#include "gauss.h"
#include "parallel.h"
#include "radial.h"

Include dependency graph for radial.cpp:

Macros
#define	SetupOneElectronIntegrals(AXIS)

Macro Definition Documentation

SetupOneElectronIntegrals

#define SetupOneElectronIntegrals

(

AXIS

)

Value:

std::size_t hash_##AXIS = bspline_##AXIS##_.hash(); \
        \
        D_##AXIS##_     .hdflink(format("rad-D-%.4lx.hdf",      hash_##AXIS)); \
        S_##AXIS##_     .hdflink(format("rad-S-%.4lx.hdf",      hash_##AXIS)); \
        Mm1_##AXIS##_   .hdflink(format("rad-Mm1-%.4lx.hdf",    hash_##AXIS)); \
        Mm2_##AXIS##_   .hdflink(format("rad-Mm2-%.4lx.hdf",    hash_##AXIS)); \
        \
        D_##AXIS##_     .populate([=](int m, int n) -> Complex { return computeD(bspline_##AXIS##_, g_##AXIS##_,     m, n); }); \
        S_##AXIS##_     .populate([=](int m, int n) -> Complex { return computeM(bspline_##AXIS##_, g_##AXIS##_,  0, m, n, bspline_##AXIS##_.Rmin(), bspline_##AXIS##_.Rmax(), false); }); \
        Mm1_##AXIS##_   .populate([=](int m, int n) -> Complex { return computeM(bspline_##AXIS##_, g_##AXIS##_, -1, m, n, r##AXIS##min_,            r##AXIS##max_,            false); }); \
        Mm2_##AXIS##_   .populate([=](int m, int n) -> Complex { return computeM(bspline_##AXIS##_, g_##AXIS##_, -2, m, n, bspline_##AXIS##_.Rmin(), bspline_##AXIS##_.Rmax(), false); }); \
        \
        if (not shared_scratch or IamMaster) \
        { \
            D_##AXIS##_     .hdfsave(); \
            S_##AXIS##_     .hdfsave(); \
            Mm1_##AXIS##_   .hdfsave(); \
            Mm2_##AXIS##_   .hdfsave(); \
        }