IPCC  1.0
 All Classes Files Functions Variables Typedefs Enumerations Enumerator Friends Macros
KNTBMS_Solver.h
Go to the documentation of this file.
1 
7 #pragma once
8 #include "KNCommandFileParser.h"
9 #include "KNMatrixOperation.h"
10 #include "CKNAtomMapInfo.h"
11 #include "KNGeometricShape.h"
12 #include "KNLanczosMethod.h"
13 
20 class CKNTBMS_Solver
21 {
22 public:
23  CKNTBMS_Solver();
24  ~CKNTBMS_Solver();
25 
26  static unsigned int Launching_TBMS_Solver(char *pszInputCommnadFileName, bool bMPI, bool bShowMsg, bool bRemovePrevResult = true);
27 
28 private:
29  static void getCurrentTime(char *pszBuffer);
30  static bool InitMPIEnv(bool &bMPI, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam);
31  static void FinalEvn(CKNMatrixOperation::CKNCSR *lpResult, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, double *pKValue[3], NEIGHBOR_MAP_INFO *lpMapInfo, CKNGeometricShape *pGeometricShape, bool bMPI);
32  static void GetKValues(CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, double *pKValue[3]);
33  static CKNMatrixOperation::CKNCSR* AllocateCSR(unsigned int &nRtn, NEIGHBOR_MAP_INFO *lpMapInfo, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, CKNGeometricShape *pGeometricShape, bool bMPI);
34  static void ApplyPhPotential(double *impurity_position, CKNMatrixOperation::CKNCSR *matrix, NEIGHBOR_MAP_INFO mapInfo, bool bUseSplitVector);
35 
36 };
CKNTBMS_Solver::~CKNTBMS_Solver
~CKNTBMS_Solver()
CKNTBMS_Solver::CKNTBMS_Solver
CKNTBMS_Solver()
KNLanczosMethod.h
Show message and debugging variable.
CKNMatrixOperation::CKNCSR
Data and operation representation of CSR(Compressed Sparse Row)
Definition: KNMatrixOperation.h:164
KNCommandFileParser.h
This class for parsing input command file.
CKNTBMS_Solver
This class for launching calculation module.
Definition: KNTBMS_Solver.h:20
CKNGeometricShape
Class for Geometric shape.
Definition: KNGeometricShape.h:27
CKNCommandFileParser::INPUT_CMD_PARAM
Structure for save input command file parsing result.
Definition: KNCommandFileParser.h:26
KNMatrixOperation.h
Collection of vector and matrix operation.
CKNTBMS_Solver::AllocateCSR
static CKNMatrixOperation::CKNCSR * AllocateCSR(unsigned int &nRtn, NEIGHBOR_MAP_INFO *lpMapInfo, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, CKNGeometricShape *pGeometricShape, bool bMPI)
Allocating CSR memory sapce.
Definition: KNTBMS_Solver.cpp:128
KNGeometricShape.h
Class for Geometric shape.
CKNAtomMapInfo.h
Structure for neighbor information.
CKNTBMS_Solver::getCurrentTime
static void getCurrentTime(char *pszBuffer)
Get Current time from system.
Definition: KNTBMS_Solver.cpp:37
CKNTBMS_Solver::GetKValues
static void GetKValues(CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, double *pKValue[3])
Calculate K value with K points.
Definition: KNTBMS_Solver.cpp:52
CKNTBMS_Solver::Launching_TBMS_Solver
static unsigned int Launching_TBMS_Solver(char *pszInputCommnadFileName, bool bMPI, bool bShowMsg, bool bRemovePrevResult=true)
Launching Geomentric construction and Lancsoz method.
Definition: KNTBMS_Solver.cpp:163
CKNTBMS_Solver::ApplyPhPotential
static void ApplyPhPotential(double *impurity_position, CKNMatrixOperation::CKNCSR *matrix, NEIGHBOR_MAP_INFO mapInfo, bool bUseSplitVector)
Applying impurity potential.
Definition: KNTBMS_Solver.cpp:437
CKNTBMS_Solver::InitMPIEnv
static bool InitMPIEnv(bool &bMPI, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam)
Initialization of MPI environment.
Definition: KNTBMS_Solver.cpp:75
CKNTBMS_Solver::FinalEvn
static void FinalEvn(CKNMatrixOperation::CKNCSR *lpResult, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, double *pKValue[3], NEIGHBOR_MAP_INFO *lpMapInfo, CKNGeometricShape *pGeometricShape, bool bMPI)
Finalization of enviroment and variables.
Definition: KNTBMS_Solver.cpp:102
NEIGHBOR_MAP_INFO
Structure for neighbor information.
Definition: CKNAtomMapInfo.h:16