1 #ifndef MADNESS_APPS_DF_H_INCLUDED
2 #define MADNESS_APPS_DF_H_INCLUDED
57 double pop(std::vector<double> &
v);
67 const char* input_file);
71 std::shared_ptr<std::istream> input);
75 print(
"The DIRAC code computes Dirac-Fock energies");
79 print(
"no parameter help is available for the dirac code");
80 print(
"\nYou need a dft-block and a DiracFock-block in an input file named 'input'");
99 void saveDF(
World& world);
117 bool iterate(
World& world,
real_function_3d&
V,
real_convolution_3d&
op,
real_function_3d& JandV, std::vector<Fcwf>& Kpsis,
XNonlinearSolver<std::vector<Fcwf>, std::complex<double>,
Fcwf_vector_allocator>& kainsolver,
double& tolerance,
int& iteration_number,
double& nuclear_repulsion_energy);
124 void solve_occupied(
World & world);
127 void make_density_lineplots(
World& world,
const char*
filename,
int npt,
double endpnt);
130 void make_component_lineplots(
World& world,
const char* filename1,
const char* filename2,
int npt,
double endpnt);
133 void orthogonalize_inplace(
World& world);
136 void make_component_logplots(
World& world,
const char* filename1,
const char* filename2,
int npt,
int startpnt,
int endpnt);
139 void print_sizes(
World& world,
bool individual);
double potential(const coord_3d &r)
Definition: 3dharmonic.cc:132
Given a molecule and nonrelativistic ground state orbitals, solve the Dirac-Hartree-Fock equations.
Definition: DF.h:25
Tensor< double > energies
Definition: DF.h:40
DFParameters DFparams
Definition: DF.h:30
void make_fermi_potential(World &world, real_convolution_3d &op, real_function_3d &potential)
bool closed_shell
Definition: DF.h:49
static void print_parameters()
Definition: DF.h:78
std::vector< double > sss
Definition: DF.h:37
std::vector< Fcwf > occupieds
Definition: DF.h:43
InitParameters Init_params
Definition: DF.h:34
static void help()
Definition: DF.h:73
double total_energy
Definition: DF.h:46
A parallel world class.
Definition: world.h:132
Generalized version of NonlinearSolver not limited to a single madness function.
Definition: nonlinsol.h:202
Defines common mathematical and physical constants.
void print_molecule(World &world, const GroundStateCalculation &g_params)
double psi(const Vector< double, 3 > &r)
Definition: hatom_energy.cc:78
static const double v
Definition: hatom_sf_dirac.cc:20
void solve(World &world, real_function_6d &pair, double &energy, long maxiter, double dcut)
Definition: helium_mp2.cc:663
Tensor< double > op(const Tensor< double > &x)
Definition: kain.cc:508
Main include file for MADNESS and defines Function interface.
File holds all helper structures necessary for the CC_Operator and CC2 class.
Definition: DFParameters.h:10
static const char * filename
Definition: legendre.cc:96
void print_header2(const std::string &s)
medium section heading
Definition: print.cc:54
static double pop(std::vector< double > &v)
Definition: SCF.cc:113
void print(const T &t, const Ts &... ts)
Print items to std::cout (items separated by spaces) and terminate with a new line.
Definition: print.h:225
static std::vector< double > ttt
Definition: SCF.cc:105
void start_timer(madness::World &world)
Definition: timer.cc:17
void end_timer(madness::World &world, const char *msg)
Definition: timer.cc:23
Implementation of Krylov-subspace nonlinear equation solver.
Implements most functionality of separated operators.
real_function_3d iterate(World &world, const real_function_3d &V, const real_function_3d &psi, double &eps)
Definition: rk.cc:392
Definition: DFParameters.h:12
Definition: InitParameters.h:19
static double V(const coordT &r)
Definition: tdse.cc:288