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Atomic-orbital Based Ab-initio Computation at UStc
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source
source_lcao
module_gint
temp_gint
gint_fvl_meta.h
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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 "
source_base/matrix.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_fvl_meta
:
public
Gint
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{
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public
:
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Gint_fvl_meta
(
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const
int
nspin,
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const
std::vector<const double*>& vr_eff,
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const
std::vector<const double*>& vofk,
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const
std::vector<
HContainer<double>
*>& dm_vec,
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const
bool
isforce,
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const
bool
isstress,
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ModuleBase::matrix
* fvl,
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ModuleBase::matrix
* svl)
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:
nspin_
(nspin),
vr_eff_
(vr_eff),
vofk_
(vofk),
dm_vec_
(dm_vec),
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isforce_
(isforce),
isstress_
(isstress),
fvl_
(fvl),
svl_
(svl),
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dr3_
(
gint_info_
->get_mgrid_volume()) {}
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void
cal_gint
();
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private
:
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void
init_dm_gint_
();
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void
cal_fvl_svl_
();
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// input
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const
int
nspin_
;
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std::vector<const double*>
vr_eff_
;
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std::vector<const double*>
vofk_
;
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std::vector<HContainer<double>*>
dm_vec_
;
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const
bool
isforce_
;
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const
bool
isstress_
;
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// output
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ModuleBase::matrix
*
fvl_
;
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ModuleBase::matrix
*
svl_
;
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// intermediate variables
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std::vector<HContainer<double>>
dm_gint_vec_
;
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double
dr3_
;
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};
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}
// namespace ModuleGint
ModuleBase::matrix
Definition
matrix.h:19
ModuleGint::Gint_fvl_meta
Definition
gint_fvl_meta.h:13
ModuleGint::Gint_fvl_meta::dm_gint_vec_
std::vector< HContainer< double > > dm_gint_vec_
Definition
gint_fvl_meta.h:48
ModuleGint::Gint_fvl_meta::isstress_
const bool isstress_
Definition
gint_fvl_meta.h:41
ModuleGint::Gint_fvl_meta::Gint_fvl_meta
Gint_fvl_meta(const int nspin, const std::vector< const double * > &vr_eff, const std::vector< const double * > &vofk, const std::vector< HContainer< double > * > &dm_vec, const bool isforce, const bool isstress, ModuleBase::matrix *fvl, ModuleBase::matrix *svl)
Definition
gint_fvl_meta.h:15
ModuleGint::Gint_fvl_meta::vofk_
std::vector< const double * > vofk_
Definition
gint_fvl_meta.h:38
ModuleGint::Gint_fvl_meta::fvl_
ModuleBase::matrix * fvl_
Definition
gint_fvl_meta.h:44
ModuleGint::Gint_fvl_meta::cal_fvl_svl_
void cal_fvl_svl_()
Definition
gint_fvl_meta.cpp:28
ModuleGint::Gint_fvl_meta::dr3_
double dr3_
Definition
gint_fvl_meta.h:50
ModuleGint::Gint_fvl_meta::svl_
ModuleBase::matrix * svl_
Definition
gint_fvl_meta.h:45
ModuleGint::Gint_fvl_meta::nspin_
const int nspin_
Definition
gint_fvl_meta.h:36
ModuleGint::Gint_fvl_meta::isforce_
const bool isforce_
Definition
gint_fvl_meta.h:40
ModuleGint::Gint_fvl_meta::dm_vec_
std::vector< HContainer< double > * > dm_vec_
Definition
gint_fvl_meta.h:39
ModuleGint::Gint_fvl_meta::cal_gint
void cal_gint()
Definition
gint_fvl_meta.cpp:9
ModuleGint::Gint_fvl_meta::vr_eff_
std::vector< const double * > vr_eff_
Definition
gint_fvl_meta.h:37
ModuleGint::Gint_fvl_meta::init_dm_gint_
void init_dm_gint_()
Definition
gint_fvl_meta.cpp:19
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
matrix.h
ModuleGint
Definition
batch_biggrid.cpp:4
gint.h
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