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Atomic-orbital Based Ab-initio Computation at UStc
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source
source_lcao
module_gint
temp_gint
gint_vl_metagga_nspin4.h
Go to the documentation of this file.
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#pragma once
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#include <memory>
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#include <vector>
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#include "
source_lcao/module_hcontainer/hcontainer.h
"
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#include "
gint.h
"
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#include "
gint_info.h
"
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namespace
ModuleGint
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{
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class
Gint_vl_metagga_nspin4
:
public
Gint
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{
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public
:
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Gint_vl_metagga_nspin4
(
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std::vector<const double*> vr_eff,
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std::vector<const double*> vofk,
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HContainer
<std::complex<double>>* hR)
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:
vr_eff_
(vr_eff),
vofk_
(vofk),
hR_
(hR),
dr3_
(
gint_info_
->get_mgrid_volume()) {}
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void
cal_gint
();
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private
:
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void
init_hr_gint_
();
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void
cal_hr_gint_
();
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// input
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std::vector<const double*>
vr_eff_
;
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std::vector<const double*>
vofk_
;
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// output
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HContainer<std::complex<double>
>*
hR_
;
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// Intermediate variables
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const
double
dr3_
;
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const
int
nspin_
= 4;
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std::vector<HContainer<double>>
hr_gint_part_
;
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HContainer<std::complex<double>
>
hr_gint_full_
;
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};
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}
ModuleGint::Gint_vl_metagga_nspin4
Definition
gint_vl_metagga_nspin4.h:13
ModuleGint::Gint_vl_metagga_nspin4::hr_gint_part_
std::vector< HContainer< double > > hr_gint_part_
Definition
gint_vl_metagga_nspin4.h:39
ModuleGint::Gint_vl_metagga_nspin4::hr_gint_full_
HContainer< std::complex< double > > hr_gint_full_
Definition
gint_vl_metagga_nspin4.h:40
ModuleGint::Gint_vl_metagga_nspin4::nspin_
const int nspin_
Definition
gint_vl_metagga_nspin4.h:37
ModuleGint::Gint_vl_metagga_nspin4::cal_hr_gint_
void cal_hr_gint_()
Definition
gint_vl_metagga_nspin4.cpp:33
ModuleGint::Gint_vl_metagga_nspin4::Gint_vl_metagga_nspin4
Gint_vl_metagga_nspin4(std::vector< const double * > vr_eff, std::vector< const double * > vofk, HContainer< std::complex< double > > *hR)
Definition
gint_vl_metagga_nspin4.h:15
ModuleGint::Gint_vl_metagga_nspin4::cal_gint
void cal_gint()
Definition
gint_vl_metagga_nspin4.cpp:11
ModuleGint::Gint_vl_metagga_nspin4::hR_
HContainer< std::complex< double > > * hR_
Definition
gint_vl_metagga_nspin4.h:32
ModuleGint::Gint_vl_metagga_nspin4::vr_eff_
std::vector< const double * > vr_eff_
Definition
gint_vl_metagga_nspin4.h:29
ModuleGint::Gint_vl_metagga_nspin4::vofk_
std::vector< const double * > vofk_
Definition
gint_vl_metagga_nspin4.h:30
ModuleGint::Gint_vl_metagga_nspin4::init_hr_gint_
void init_hr_gint_()
Definition
gint_vl_metagga_nspin4.cpp:22
ModuleGint::Gint_vl_metagga_nspin4::dr3_
const double dr3_
Definition
gint_vl_metagga_nspin4.h:35
ModuleGint::Gint
Definition
gint.h:10
ModuleGint::Gint::gint_info_
static GintInfo * gint_info_
Definition
gint.h:23
hamilt::HContainer
Definition
hcontainer.h:144
gint_info.h
hcontainer.h
ModuleGint
Definition
batch_biggrid.cpp:4
gint.h
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