KIDS  ver-0.0.1
KIDS : Kernel Integrated Dynamics Simulator
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Kernel_Elec.h
Go to the documentation of this file.
1#ifndef Kernel_Elec_H
2#define Kernel_Elec_H
3
4#include "kids/Kernel.h"
5
6namespace PROJECT_NS {
7
11class Kernel_Elec final : public Kernel {
12 public:
13 virtual const std::string getName();
14
15 virtual int getType() const;
16
20 static int ker_from_c(kids_complex *ker, kids_complex *c, kids_real xi, kids_real gamma, int fdim);
21
25 static int ker_from_rho(kids_complex *ker, kids_complex *rho, kids_real xi, kids_real gamma, int fdim,
26 bool quantize = false, int occ = -1);
27
31 static int occ0;
32
39 static kids_complex *U;
40 static kids_complex *c, *c_init;
43 static kids_real * T, *T_init;
44
48 static int * occ_nuc;
50
54 static kids_complex *w;
61 static kids_complex *w_AA, *w_AD, *w_DD, *w_CC, *w_CP, *w_PP;
62 static kids_complex *K0;
63 static kids_complex *K1;
64 static kids_complex *K2;
73
74 static kids_complex *OpA, *OpB;
76
77 private:
78 void setInputParam_impl(std::shared_ptr<Param> &PM);
79
80 void setInputDataSet_impl(std::shared_ptr<DataSet> &DS);
81
83
85};
86
87}; // namespace PROJECT_NS
88
89#endif // Kernel_Elec_H
this file provide Kernel class
this class implements calculation/utils for electronic DOFs:
Definition Kernel_Elec.h:11
static kids_complex * U
dynamics variables for electronic DOFs
Definition Kernel_Elec.h:39
static kids_complex * rho_dual_init
electronic density
Definition Kernel_Elec.h:42
static kids_complex * OpA
Definition Kernel_Elec.h:74
static kids_complex * TrK1A
Definition Kernel_Elec.h:75
static int ker_from_rho(kids_complex *ker, kids_complex *rho, kids_real xi, kids_real gamma, int fdim, bool quantize=false, int occ=-1)
convert c (electonic amplititude) to kernel (affine map of the density)
static kids_complex * w_DD
Definition Kernel_Elec.h:61
Status & executeKernel_impl(Status &stat)
Virtual function to execute the kernel implementation.
static kids_complex * ww_A_init
Definition Kernel_Elec.h:59
static kids_complex * rho_dual
Definition Kernel_Elec.h:42
static int * occ_nuc
weighting density for nuclear force
Definition Kernel_Elec.h:48
static kids_complex * w_PP
Definition Kernel_Elec.h:61
static kids_complex * w_AA
Definition Kernel_Elec.h:61
static kids_complex * K1QA
Simplex Quantization.
Definition Kernel_Elec.h:65
static kids_complex * ww_D_init
Definition Kernel_Elec.h:60
static kids_real * T_init
Definition Kernel_Elec.h:43
static kids_real * T
Definition Kernel_Elec.h:43
static kids_complex * rho_ele
Definition Kernel_Elec.h:41
static kids_complex * rho_nuc_init
Definition Kernel_Elec.h:49
static kids_complex * TrK2B
Definition Kernel_Elec.h:75
static kids_complex * K1QD
Simplex Quantization.
Definition Kernel_Elec.h:69
void setInputParam_impl(std::shared_ptr< Param > &PM)
Virtual function to set input parameters for the kernel implementation.
static kids_complex * rho_nuc
Definition Kernel_Elec.h:49
Status & initializeKernel_impl(Status &stat)
Virtual function to initialize the kernel implementation.
static kids_complex * c
Definition Kernel_Elec.h:40
void setInputDataSet_impl(std::shared_ptr< DataSet > &DS)
Virtual function to set input data set for the kernel implementation.
static kids_complex * K2QA
Heaviside Quantization.
Definition Kernel_Elec.h:66
static kids_complex * K2QD
Heaviside Quantization.
Definition Kernel_Elec.h:70
static int ker_from_c(kids_complex *ker, kids_complex *c, kids_real xi, kids_real gamma, int fdim)
convert c (electonic amplititude) to kernel (affine map of the density)
static kids_complex * ww_D
Definition Kernel_Elec.h:58
static kids_complex * w_AD
Definition Kernel_Elec.h:61
static kids_complex * c_init
electronic vector
Definition Kernel_Elec.h:40
static kids_complex * K2
partial version of K2
Definition Kernel_Elec.h:64
static kids_complex * ww_A
Definition Kernel_Elec.h:57
static int occ0
read parameters
Definition Kernel_Elec.h:31
static kids_complex * K1DD
Definition Kernel_Elec.h:71
static kids_complex * K2DD
Definition Kernel_Elec.h:72
virtual const std::string getName()
Get the name of the kernel.
static kids_complex * K1DA
Definition Kernel_Elec.h:67
static kids_complex * wz_A
Definition Kernel_Elec.h:55
static kids_complex * rho_ele_init
electronic density
Definition Kernel_Elec.h:41
static kids_complex * K1
partial version of K1
Definition Kernel_Elec.h:63
static kids_complex * K0
partial version of K0
Definition Kernel_Elec.h:62
static kids_complex * K2DA
Definition Kernel_Elec.h:68
static kids_complex * OpB
Definition Kernel_Elec.h:74
static kids_complex * w_CC
Definition Kernel_Elec.h:61
static kids_complex * w_CP
Definition Kernel_Elec.h:61
static kids_complex * w
kernels for time correlation function
Definition Kernel_Elec.h:54
virtual int getType() const
Get the type of the kernel.
static kids_complex * wz_D
Definition Kernel_Elec.h:56
this class provides the container and implementation of algorithms
Definition Kernel.h:60
< http://warp.povusers.org/FunctionParser/fparser.html
Definition Context.h:39
double kids_real
Alias for real number type.
Definition Types.h:59
std::complex< double > kids_complex
Alias for complex number type.
Definition Types.h:60