39 #define WST_PI madness::constants::pi
76 template<
typename Q,
int NDIM>
81 Tensor<double> coeff, expnt;
83 bsh_fit(0.0, lo, 100.0*L[0], eps/(4.0 *
WST_PI), &coeff, &expnt,
false);
86 std::vector< std::shared_ptr< Convolution1D<Q> > > ops;
87 for (
int i=0; i < coeff.dim(0); ++i)
89 if (expnt[i]*L[0]*L[0] > acut1e_6)
91 double c = pow(4 *
WST_PI * coeff[i], 1.0/
double(
NDIM));
101 template<
typename Q,
int NDIM>
106 Tensor<double> coeff, expnt;
108 bsh_fit(0.0, lo, 100.0*L[0], eps/(4.0 *
WST_PI), &coeff, &expnt,
false);
111 std::vector< std::shared_ptr< Convolution1D<Q> > > ops;
112 for (
int i=0; i < coeff.dim(0); ++i)
114 if (expnt[i]*L[0]*L[0] > acut1e_6)
116 double c = pow(4 *
WST_PI * coeff[i], 1.0/
double(
NDIM));
126 template<
typename Q,
int NDIM>
131 Tensor<double> coeff, expnt;
133 bsh_fit(mu, lo, 10.0*L[0], eps, &coeff, &expnt,
false);
136 std::vector< std::shared_ptr< Convolution1D<Q> > > ops;
137 for (
int i=0; (i < coeff.dim(0)); ++i)
139 double c = pow(coeff[i], 1.0/
double(
NDIM));
148 template<
typename Q,
int NDIM>
153 Tensor<double> coeff, expnt;
155 bsh_fit(mu, lo, 10.0*L[0], eps, &coeff, &expnt,
false);
158 std::vector< std::shared_ptr< Convolution1D<Q> > > ops;
159 for (
int i=0; (i < coeff.dim(0)); ++i)
161 double c = pow(coeff[i], 1.0/
double(
NDIM));
SeparatedConvolution< Q, NDIM > * PeriodicBSHOpPtr(World &world, double mu, long k, double lo, double eps, Tensor< double > L)
Definition: poperator.h:149
Definition: shared_ptr_bits.h:38
1D convolution with (derivative) Gaussian; coeff and expnt given in simulation coordinates [0...
Definition: convolution1d.h:671
const int NDIM
Definition: tdse1.cc:44
Defines common mathematical and physical constants.
Convolutions in separated form (including Gaussian)
Definition: operator.h:117
Provides the common functionality/interface of all 1D convolutions.
Definition: convolution1d.h:247
Implements most functionality of separated operators.
#define WST_PI
Definition: poperator.h:39
const double acut1e_6
Definition: poperator.h:45
Namespace for mathematical applications.
Definition: muParser.cpp:47
A parallel world with full functionality wrapping an MPI communicator.
Definition: worldfwd.h:416
SeparatedConvolution< Q, NDIM > PeriodicBSHOp(World &world, double mu, long k, double lo, double eps, Tensor< double > L)
Definition: poperator.h:127
SeparatedConvolution< Q, NDIM > PeriodicCoulombOp(World &world, long k, double lo, double eps, Tensor< double > L)
Definition: poperator.h:77
SeparatedConvolution< Q, NDIM > * PeriodicCoulombOpPtr(World &world, long k, double lo, double eps, Tensor< double > L)
Definition: poperator.h:102
Holds machinery to set up Functions/FuncImpls using various Factories and Interfaces.
Definition: chem/atomutil.cc:45
const double c
Definition: gfit.cc:200