6 #ifndef MADNESS_APPS_GROUNDPARAMS_H_INCLUDED
7 #define MADNESS_APPS_GROUNDPARAMS_H_INCLUDED
11 #include "../chem/molecule.h"
27 std::string inFile{
"../moldft.restartdata"};
28 bool spinrestricted{
true};
30 unsigned int num_orbitals{};
36 std::vector<real_function_3d> g_orbitals{};
38 std::string localize_method{};
45 : inFile{input_file} {
77 unsigned int dummyversion;
79 std::vector<int> dummy2;
84 input &spinrestricted;
89 input &localize_method;
96 if (k < 1 or k > 30) {
97 if (world.
rank() == 0)
98 print(
"\n ***PLEASE NOTE***\n Invalid wavelet order read from "
99 "archive, setting to 8.\n This seems to happen when the default "
100 "wavelet order is used in moldft.");
112 for (
unsigned int i = 0; i < num_orbitals; i++) {
115 g_orbitals.push_back(reader);
Operators for the molecular HF and DFT code.
Definition: ground_parameters.h:25
std::string get_localize_method() const
Definition: ground_parameters.h:69
GroundStateCalculation(World &world)
Definition: ground_parameters.h:42
double get_L() const
Definition: ground_parameters.h:62
std::string get_xc() const
Definition: ground_parameters.h:68
vector_real_function_3d & orbitals()
Definition: ground_parameters.h:66
Tensor< double > get_occ() const
Definition: ground_parameters.h:58
GroundStateCalculation(World &world, const std::string &input_file)
Definition: ground_parameters.h:44
unsigned int n_orbitals() const
Definition: ground_parameters.h:54
void print_params() const
Definition: ground_parameters.h:125
bool is_spinrestricted() const
Definition: ground_parameters.h:52
int get_k() const
Definition: ground_parameters.h:64
void read(World &world)
Definition: ground_parameters.h:74
Tensor< double > get_energies() const
Definition: ground_parameters.h:56
Molecule molecule() const
Definition: ground_parameters.h:60
GroundStateCalculation(const GroundStateCalculation &other)=default
std::string get_archive() const
Definition: ground_parameters.h:71
static void set_k(int value)
Sets the default wavelet order.
Definition: funcdefaults.h:273
Definition: molecule.h:124
void fence(bool debug=false)
Synchronizes all processes in communicator AND globally ensures no pending AM or tasks.
Definition: worldgop.cc:161
A parallel world class.
Definition: world.h:132
ProcessID rank() const
Returns the process rank in this World (same as MPI_Comm_rank()).
Definition: world.h:318
WorldGopInterface & gop
Global operations.
Definition: world.h:205
Provides FunctionDefaults and utilities for coordinate transformation.
Provides typedefs to hide use of templates and to increase interoperability.
File holds all helper structures necessary for the CC_Operator and CC2 class.
Definition: DFParameters.h:10
void truncate(World &world, response_space &v, double tol, bool fence)
Definition: basic_operators.cc:30
std::vector< real_function_3d > vector_real_function_3d
Definition: functypedefs.h:79
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
XCfunctional xc
Definition: newsolver_lda.cc:53
static const double L
Definition: rk.cc:46
static const long k
Definition: rk.cc:44
Defines and implements most of Tensor.