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abacus-develop/source/source_esolver/esolver.cpp at develop · pplab/abacus-develop · GitHub
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#
include
"
esolver.h
"
#
include
"
esolver_ks_pw.h
"
#
include
"
esolver_sdft_pw.h
"
#
include
"
source_base/module_device/device.h
"
#
include
"
source_io/module_parameter/parameter.h
"
#
ifdef
__LCAO
#
include
"
esolver_dm2rho.h
"
#
include
"
esolver_gets.h
"
#
include
"
esolver_ks_lcao.h
"
#
include
"
esolver_ks_lcao_tddft.h
"
#
include
"
esolver_ks_lcaopw.h
"
#
include
"
source_lcao/module_lr/esolver_lrtd_lcao.h
"
extern
"
C
"
{
#
include
"
source_base/module_external/blacs_connector.h
"
}
#
endif
#
include
"
esolver_dp.h
"
#
include
"
esolver_lj.h
"
#
include
"
esolver_of.h
"
#
include
"
source_io/module_parameter/md_parameter.h
"
#
include
<
stdexcept
>
namespace
ModuleESolver
{
std::string
determine_type
()
{
std::string esolver_type =
"
none
"
;
if
(
PARAM
.
inp
.
basis_type
==
"
pw
"
)
{
if
(
PARAM
.
inp
.
esolver_type
==
"
sdft
"
)
{
esolver_type =
"
sdft_pw
"
;
}
else
if
(
PARAM
.
inp
.
esolver_type
==
"
ofdft
"
)
{
esolver_type =
"
ofdft
"
;
}
else
if
(
PARAM
.
inp
.
esolver_type
==
"
ksdft
"
)
{
esolver_type =
"
ksdft_pw
"
;
}
}
else
if
(
PARAM
.
inp
.
basis_type
==
"
lcao_in_pw
"
)
{
#
ifdef
__LCAO
if
(
PARAM
.
inp
.
esolver_type
==
"
sdft
"
)
{
esolver_type =
"
sdft_pw
"
;
}
else
if
(
PARAM
.
inp
.
esolver_type
==
"
ksdft
"
)
{
esolver_type =
"
ksdft_lip
"
;
}
#
else
ModuleBase::WARNING_QUIT
(
"
ESolver
"
,
"
Calculation involving numerical orbitals must be compiled with __LCAO
"
);
#
endif
}
else
if
(
PARAM
.
inp
.
basis_type
==
"
lcao
"
)
{
#
ifdef
__LCAO
if
(
PARAM
.
inp
.
esolver_type
==
"
tddft
"
)
{
esolver_type =
"
ksdft_lcao_tddft
"
;
}
else
if
(
PARAM
.
inp
.
esolver_type
==
"
ksdft
"
)
{
esolver_type =
"
ksdft_lcao
"
;
}
else
if
(
PARAM
.
inp
.
esolver_type
==
"
ks-lr
"
)
{
esolver_type =
"
ksdft_lr_lcao
"
;
}
else
if
(
PARAM
.
inp
.
esolver_type
==
"
lr
"
)
{
esolver_type =
"
lr_lcao
"
;
}
#
else
ModuleBase::WARNING_QUIT
(
"
ESolver
"
,
"
Calculation involving numerical orbitals must be compiled with __LCAO
"
);
#
endif
}
if
(
PARAM
.
inp
.
esolver_type
==
"
lj
"
)
{
esolver_type =
"
lj_pot
"
;
}
else
if
(
PARAM
.
inp
.
esolver_type
==
"
dp
"
)
{
esolver_type =
"
dp_pot
"
;
}
else
if
(esolver_type ==
"
none
"
)
{
ModuleBase::WARNING_QUIT
(
"
ESolver
"
,
"
No such esolver_type combined with basis_type
"
);
}
GlobalV::ofs_running <<
"
\n
#ENERGY SOLVER#
"
<< esolver_type << std::endl;
auto
device_info =
PARAM
.
inp
.
device
;
for
(
char
& c: device_info)
{
if
(
std::islower
(c))
{
c =
std::toupper
(c);
}
}
if
(GlobalV::
MY_RANK
==
0
)
{
std::cout <<
"
RUNNING WITH DEVICE :
"
<< device_info <<
"
/
"
<<
base_device::information::get_device_info
(
PARAM
.
inp
.
device
) << std::endl;
}
GlobalV::ofs_running <<
"
\n
RUNNING WITH DEVICE :
"
<< device_info <<
"
/
"
<<
base_device::information::get_device_info
(
PARAM
.
inp
.
device
) << std::endl;
/*
**auto end_time = std::chrono::high_resolution_clock::now();
auto duration = std::chrono::duration_cast<std::chrono::duration<double>>(end_time - start_time);
std::cout << "hipGetDeviceInfo took " << duration.count() << " seconds" << std::endl;**
*/
return
esolver_type;
}
//
Some API to operate E_Solver
ESolver*
init_esolver
(
const
Input_para& inp, UnitCell& ucell)
{
//
determine type of esolver based on INPUT information
const
std::string esolver_type =
determine_type
();
//
initialize the corresponding Esolver child class
if
(esolver_type ==
"
ksdft_pw
"
)
{
#
if
((defined __CUDA) || (defined __ROCM))
if
(
PARAM
.
inp
.
device
==
"
gpu
"
)
{
if
(
PARAM
.
inp
.
precision
==
"
single
"
)
{
return
new
ESolver_KS_PW<std::
complex
<
float
>, base_device::
DEVICE_GPU
>();
}
else
{
return
new
ESolver_KS_PW<std::
complex
<
double
>, base_device::
DEVICE_GPU
>();
}
}
#
endif
if
(
PARAM
.
inp
.
precision
==
"
single
"
)
{
return
new
ESolver_KS_PW<std::
complex
<
float
>, base_device::
DEVICE_CPU
>();
}
else
{
return
new
ESolver_KS_PW<std::
complex
<
double
>, base_device::
DEVICE_CPU
>();
}
}
else
if
(esolver_type ==
"
sdft_pw
"
)
{
#
if
((defined __CUDA) || (defined __ROCM))
if
(
PARAM
.
inp
.
device
==
"
gpu
"
)
{
//
if (PARAM.inp.precision == "single")
//
{
//
return new ESolver_SDFT_PW<std::complex<float>, base_device::DEVICE_GPU>();
//
}
//
else
//
{
return
new
ESolver_SDFT_PW<std::
complex
<
double
>, base_device::
DEVICE_GPU
>();
//
}
}
#
endif
//
if (PARAM.inp.precision == "single")
//
{
//
return new ESolver_SDFT_PW<std::complex<float>, base_device::DEVICE_CPU>();
//
}
//
else
//
{
return
new
ESolver_SDFT_PW<std::
complex
<
double
>, base_device::
DEVICE_CPU
>();
//
}
}
#
ifdef
__LCAO
else
if
(esolver_type ==
"
ksdft_lip
"
)
{
if
(
PARAM
.
inp
.
precision
==
"
single
"
)
{
return
new
ESolver_KS_LIP<std::
complex
<
float
>>();
}
else
{
return
new
ESolver_KS_LIP<std::
complex
<
double
>>();
}
}
else
if
(esolver_type ==
"
ksdft_lcao
"
)
{
if
(
PARAM
.
inp
.
calculation
==
"
get_s
"
)
{
if
(
PARAM
.
globalv
.
gamma_only_local
)
{
ModuleBase::WARNING_QUIT
(
"
ESolver
"
,
"
get_s is not implemented for gamma_only
"
);
}
else
{
return
new
ESolver_GetS
();
}
}
if
(
PARAM
.
globalv
.
gamma_only_local
)
{
return
new
ESolver_KS_LCAO<
double
,
double
>();
}
else
if
(
PARAM
.
inp
.
nspin
<
4
)
{
if
(
PARAM
.
inp
.
dm_to_rho
)
{
return
new
ESolver_DM2rho<std::
complex
<
double
>,
double
>();
}
else
{
return
new
ESolver_KS_LCAO<std::
complex
<
double
>,
double
>();
}
}
else
{
if
(
PARAM
.
inp
.
dm_to_rho
)
{
return
new
ESolver_DM2rho<std::
complex
<
double
>, std::
complex
<
double
>>();
}
else
{
return
new
ESolver_KS_LCAO<std::
complex
<
double
>, std::
complex
<
double
>>();
}
}
}
else
if
(esolver_type ==
"
ksdft_lcao_tddft
"
)
{
if
(
PARAM
.
inp
.
nspin
<
4
)
{
#
if
((defined __CUDA)
/*
|| (defined __ROCM)
*/
)
if
(
PARAM
.
inp
.
device
==
"
gpu
"
)
{
return
new
ESolver_KS_LCAO_TDDFT<
double
, base_device::
DEVICE_GPU
>();
}
#
endif
return
new
ESolver_KS_LCAO_TDDFT<
double
, base_device::
DEVICE_CPU
>();
}
else
{
#
if
((defined __CUDA)
/*
|| (defined __ROCM)
*/
)
if
(
PARAM
.
inp
.
device
==
"
gpu
"
)
{
return
new
ESolver_KS_LCAO_TDDFT<std::
complex
<
double
>, base_device::
DEVICE_GPU
>();
}
#
endif
return
new
ESolver_KS_LCAO_TDDFT<std::
complex
<
double
>, base_device::
DEVICE_CPU
>();
}
}
else
if
(esolver_type ==
"
lr_lcao
"
)
{
//
use constructor rather than Init function to initialize reference (instead of pointers) to ucell
if
(
PARAM
.
globalv
.
gamma_only_local
)
{
return
new
LR
::ESolver_LR<
double
,
double
>(inp, ucell);
}
else
{
return
new
LR
::ESolver_LR<std::
complex
<
double
>,
double
>(inp, ucell);
}
}
else
if
(esolver_type ==
"
ksdft_lr_lcao
"
)
{
//
initialize the 1st ESolver_KS
ModuleESolver::ESolver* p_esolver =
nullptr
;
if
(
PARAM
.
globalv
.
gamma_only_local
)
{
p_esolver =
new
ESolver_KS_LCAO<
double
,
double
>();
}
else
if
(
PARAM
.
inp
.
nspin
<
4
)
{
p_esolver =
new
ESolver_KS_LCAO<std::
complex
<
double
>,
double
>();
}
else
{
p_esolver =
new
ESolver_KS_LCAO<std::
complex
<
double
>, std::
complex
<
double
>>();
}
p_esolver->
before_all_runners
(ucell, inp);
p_esolver->
runner
(ucell,
0
);
//
scf-only
//
force and stress is not needed currently,
//
they will be supported after the analytical gradient
//
of LR-TDDFT is implemented.
std::cout <<
"
PREPARING FOR EXCITED STATES.
"
<< std::endl;
//
initialize the 2nd ESolver_LR at the temporary pointer
ModuleESolver::ESolver* p_esolver_lr =
nullptr
;
if
(
PARAM
.
globalv
.
gamma_only_local
)
{
p_esolver_lr =
new
LR
::ESolver_LR<
double
,
double
>(
std::move
(*
dynamic_cast
<ModuleESolver::ESolver_KS_LCAO<
double
,
double
>*>(p_esolver)),
inp,
ucell);
}
else
{
p_esolver_lr =
new
LR
::ESolver_LR<std::
complex
<
double
>,
double
>(
std::move
(*
dynamic_cast
<ModuleESolver::ESolver_KS_LCAO<std::
complex
<
double
>,
double
>*>(p_esolver)),
inp,
ucell);
}
//
clean the 1st ESolver_KS and swap the pointer
ModuleESolver::clean_esolver
(p_esolver,
false
);
//
do not call Cblacs_exit, remain it for the 2nd ESolver
return
p_esolver_lr;
}
#
endif
else
if
(esolver_type ==
"
ofdft
"
)
{
return
new
ESolver_OF
();
}
else
if
(esolver_type ==
"
lj_pot
"
)
{
return
new
ESolver_LJ
();
}
else
if
(esolver_type ==
"
dp_pot
"
)
{
return
new
ESolver_DP
(
PARAM
.
mdp
.
pot_file
);
}
throw
std::invalid_argument
(
"
esolver_type =
"
+
std::string
(esolver_type) +
"
. Wrong in
"
+
std::string
(__FILE__)
+
"
line
"
+
std::to_string
(__LINE__));
}
void
clean_esolver
(ESolver*& pesolver,
const
bool
lcao_cblacs_exit)
{
//
Zhang Xiaoyang modified in 2024/7/6:
//
Note: because of the init method of serial lcao hsolver
//
it needs no release step for it, or this [delete] will cause Segmentation Fault
//
Probably it will be modified later.
#
ifdef
__MPI
delete
pesolver;
#
ifdef
__LCAO
if
(lcao_cblacs_exit)
{
Cblacs_exit
(
1
);
}
#
endif
#
endif
}
}
//
namespace ModuleESolver
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