source/scf/SCF_unrestricted.cc File Reference
Class for self-consistent field (SCF) procedure; spin-unrestricted case.
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#include <sstream>
#include "SCF_unrestricted.h"
#include "output.h"
#include "scf_utils.h"
#include "utilities.h"
#include "diis_unrestricted.h"
#include "density_projection.h"
#include "densfromf_full.h"
#include "density_description_file.h"
#include "densitymanager.h"
#include "matrix_utilities.h"
#include "units.h"
#include "atom_labels.h"
#include "dipole_moment.h"
Detailed Description
Class for self-consistent field (SCF) procedure; spin-unrestricted case.
- Author:
- : Elias Rudberg responsible.
Function Documentation
static void output_orbital_coeffs_in_gabedit_order |
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const BasisInfoStruct & |
basisInfo, |
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std::vector< int > const & |
shellIdxList, |
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std::ofstream & |
ff, |
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std::vector< ergo_real > const & |
orbital_vec | |
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) |
| | [static] |
static void prep_matrix_description_struct |
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matrix_description_struct & |
mat, |
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int |
nvalues, |
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std::vector< int > & |
rowind, |
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std::vector< int > & |
colind, |
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std::vector< ergo_real > & |
values | |
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) |
| | [static] |
template<typename T >
static void printMat |
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const T & |
m, |
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const char * |
msg, |
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int |
nbast | |
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) |
| | [inline, static] |