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Test: simplify unitcell ut files #2015

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Mar 8, 2023
Merged

Test: simplify unitcell ut files #2015

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6cce668
Test: simplify unitcell ut files
Mar 7, 2023
c13cc61
remove redundent lines
Mar 7, 2023
4f1c595
Merge branch 'develop' into ucell_s
hongriTianqi Mar 7, 2023
42b6e53
Merge branch 'develop' into ucell_s
hongriTianqi Mar 7, 2023
2614272
update unitcell ut
Mar 7, 2023
3583007
Merge branch 'develop' into ucell_s
hongriTianqi Mar 7, 2023
e46d011
add more tests
Mar 7, 2023
90470e8
add a death test
Mar 7, 2023
5fd3afa
fix bug
Mar 7, 2023
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12 changes: 6 additions & 6 deletions source/module_cell/test/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -81,25 +81,25 @@ add_test(NAME cell_parallel_kpoints_test
)

AddTest(
TARGET cell_unitcell_test_f # TEST_F
TARGET cell_unitcell_test
LIBS ${math_libs} base device
SOURCES unitcell_test_f.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
SOURCES unitcell_test.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
)

AddTest(
TARGET cell_unitcell_test_p # TEST_P
TARGET cell_unitcell_test_readpp
LIBS ${math_libs} base device
SOURCES unitcell_test_p.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
SOURCES unitcell_test_readpp.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
)

AddTest(
TARGET cell_unitcell_test_r # r for reading pp
TARGET cell_unitcell_test_para
LIBS ${math_libs} base device
SOURCES unitcell_test_r.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
SOURCES unitcell_test_para.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
)
Expand Down
332 changes: 291 additions & 41 deletions source/module_cell/test/prepare_unitcell.h
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Original file line number Diff line number Diff line change
@@ -1,50 +1,48 @@
#ifndef PREPARE_UNITCELL_H
#define PREPARE_UNITCELL_H
#include<map>
#include<string>

class UcellTestPrepare
{
public:
UcellTestPrepare(std::string system_name_in,
std::string latname_in,
int lmaxmax_in,
bool init_vel_in,
bool selective_dynamics_in,
bool relax_new_in,
std::string fixed_axes_in,
double lat0_in,
std::valarray<double> latvec_in,
std::vector<std::string> elements_in,
std::vector<std::string> pp_files_in,
std::vector<std::string> pp_types_in,
std::vector<std::string> orb_files_in,
std::valarray<int> natom_in,
std::vector<double> atomic_mass_in,
std::string coor_type_in,
std::valarray<double> coordinates_in,
std::valarray<double> mbl_in = {0},
std::valarray<double> velocity_in = {0}
):
system_name(system_name_in),
latname(latname_in),
lmaxmax(lmaxmax_in),
init_vel(init_vel_in),
selective_dynamics(selective_dynamics_in),
relax_new(relax_new_in),
fixed_axes(fixed_axes_in),
lat0(lat0_in),
latvec(latvec_in),
elements(elements_in),
pp_files(pp_files_in),
pp_types(pp_types_in),
orb_files(orb_files_in),
natom(natom_in),
atomic_mass(atomic_mass_in),
coor_type(coor_type_in),
coordinates(coordinates_in),
mbl(mbl_in),
velocity(velocity_in) // velocity assume the existence of mbl in print_stru_file()
{}
std::string system_name;
UcellTestPrepare()=default;
UcellTestPrepare(std::string latname_in,
int lmaxmax_in,
bool init_vel_in,
bool selective_dynamics_in,
bool relax_new_in,
std::string fixed_axes_in,
double lat0_in,
std::valarray<double> latvec_in,
std::vector<std::string> elements_in,
std::vector<std::string> pp_files_in,
std::vector<std::string> pp_types_in,
std::vector<std::string> orb_files_in,
std::valarray<int> natom_in,
std::vector<double> atomic_mass_in,
std::string coor_type_in,
std::valarray<double> coordinates_in);
UcellTestPrepare(std::string latname_in,
int lmaxmax_in,
bool init_vel_in,
bool selective_dynamics_in,
bool relax_new_in,
std::string fixed_axes_in,
double lat0_in,
std::valarray<double> latvec_in,
std::vector<std::string> elements_in,
std::vector<std::string> pp_files_in,
std::vector<std::string> pp_types_in,
std::vector<std::string> orb_files_in,
std::valarray<int> natom_in,
std::vector<double> atomic_mass_in,
std::string coor_type_in,
std::valarray<double> coordinates_in,
std::valarray<double> mbl_in,
std::valarray<double> velocity_in);
UcellTestPrepare(const UcellTestPrepare &utp);

std::string latname;
int lmaxmax;
bool init_vel;
Expand Down Expand Up @@ -220,4 +218,256 @@ class UcellTestPrepare
}
};

UcellTestPrepare::UcellTestPrepare(std::string latname_in,
int lmaxmax_in,
bool init_vel_in,
bool selective_dynamics_in,
bool relax_new_in,
std::string fixed_axes_in,
double lat0_in,
std::valarray<double> latvec_in,
std::vector<std::string> elements_in,
std::vector<std::string> pp_files_in,
std::vector<std::string> pp_types_in,
std::vector<std::string> orb_files_in,
std::valarray<int> natom_in,
std::vector<double> atomic_mass_in,
std::string coor_type_in,
std::valarray<double> coordinates_in):
latname(latname_in),
lmaxmax(lmaxmax_in),
init_vel(init_vel_in),
selective_dynamics(selective_dynamics_in),
relax_new(relax_new_in),
fixed_axes(fixed_axes_in),
lat0(lat0_in),
latvec(latvec_in),
elements(elements_in),
pp_files(pp_files_in),
pp_types(pp_types_in),
orb_files(orb_files_in),
natom(natom_in),
atomic_mass(atomic_mass_in),
coor_type(coor_type_in),
coordinates(coordinates_in)
{
mbl = {0};
velocity = {0};
}

UcellTestPrepare::UcellTestPrepare(std::string latname_in,
int lmaxmax_in,
bool init_vel_in,
bool selective_dynamics_in,
bool relax_new_in,
std::string fixed_axes_in,
double lat0_in,
std::valarray<double> latvec_in,
std::vector<std::string> elements_in,
std::vector<std::string> pp_files_in,
std::vector<std::string> pp_types_in,
std::vector<std::string> orb_files_in,
std::valarray<int> natom_in,
std::vector<double> atomic_mass_in,
std::string coor_type_in,
std::valarray<double> coordinates_in,
std::valarray<double> mbl_in,
std::valarray<double> velocity_in):
latname(latname_in),
lmaxmax(lmaxmax_in),
init_vel(init_vel_in),
selective_dynamics(selective_dynamics_in),
relax_new(relax_new_in),
fixed_axes(fixed_axes_in),
lat0(lat0_in),
latvec(latvec_in),
elements(elements_in),
pp_files(pp_files_in),
pp_types(pp_types_in),
orb_files(orb_files_in),
natom(natom_in),
atomic_mass(atomic_mass_in),
coor_type(coor_type_in),
coordinates(coordinates_in),
mbl(mbl_in),
velocity(velocity_in) // velocity assume the existence of mbl in print_stru_file()
{}

UcellTestPrepare::UcellTestPrepare(const UcellTestPrepare &utp):
latname(utp.latname),
lmaxmax(utp.lmaxmax),
init_vel(utp.init_vel),
selective_dynamics(utp.selective_dynamics),
relax_new(utp.relax_new),
fixed_axes(utp.fixed_axes),
lat0(utp.lat0),
latvec(utp.latvec),
elements(utp.elements),
pp_files(utp.pp_files),
pp_types(utp.pp_types),
orb_files(utp.orb_files),
natom(utp.natom),
atomic_mass(utp.atomic_mass),
coor_type(utp.coor_type),
coordinates(utp.coordinates),
mbl(utp.mbl),
velocity(utp.velocity) // velocity assume the existence of mbl in print_stru_file()
{}

std::map<std::string,UcellTestPrepare> UcellTestLib
{
{"C1H2-Index", UcellTestPrepare(
"bcc", //latname
2, //lmaxmax
true, //init_vel
true, //selective_dyanmics
true, //relax_new
"volume", //fixed_axes
1.8897261254578281, //lat0
{10.0,0.0,0.0, //latvec
0.0,10.0,0.0,
0.0,0.0,10.0},
{"C","H"}, //elements
{"C.upf","H.upf"}, //upf file
{"upf201","upf201"}, //upf types
{"C.orb","H.orb"}, //orb file
{1,2}, //number of each elements
{12.0,1.0}, //atomic mass
"Direct", //coordination type
{0.1,0.1,0.1, //atomic coordinates
0.15,0.15,0.15,
0.05,0.05,0.05},
{1,1,1, //if atom can move: mbl
0,0,0,
0,0,1},
{0.1,0.1,0.1, //velocity: vel
0.1,0.1,0.1,
0.1,0.1,0.1})},
{"C1H2-Cartesian", UcellTestPrepare(
"bcc", //latname
2, //lmaxmax
true, //init_vel
true, //selective_dyanmics
true, //relax_new
"volume", //fixed_axes
1.8897261254578281, //lat0
{10.0,0.0,0.0, //latvec
0.0,10.0,0.0,
0.0,0.0,10.0},
{"C","H"}, //elements
{"C.upf","H.upf"}, //upf file
{"upf201","upf201"}, //upf types
{"C.orb","H.orb"}, //orb file
{1,2}, //number of each elements
{12.0,1.0}, //atomic mass
"Cartesian", //coordination type
{1,1,1, //atomic coordinates
1.5,1.5,1.5,
0.5,0.5,0.5})},
{"C1H2-CheckDTau", UcellTestPrepare(
"bcc", //latname
2, //lmaxmax
false, //init_vel
false, //selective_dyanmics
true, //relax_new
"volume", //fixed_axes
1.8897261254578281, //lat0
{0.1,0.1,0.1, //latvec
0.15,0.15,0.15,
0.05,0.05,0.05},
{"C","H"}, //elements
{"C.upf","H.upf"}, //upf file
{"upf201","upf201"}, //upf types
{"C.orb","H.orb"}, //orb file
{1,2}, //number of each elements
{12.0,1.0}, //atomic mass
"Direct", //coordination type
{1.6,2.5,3.8, //atomic coordinates
-0.15,1.0,-0.15,
-3.05,-2.8,0.0})},
{"C1H2-CheckTau", UcellTestPrepare(
"bcc", //latname
2, //lmaxmax
false, //init_vel
false, //selective_dyanmics
true, //relax_new
"volume", //fixed_axes
1.8897261254578281, //lat0
{0.1,0.1,0.1, //latvec
0.15,0.15,0.15,
0.05,0.05,0.05},
{"C","H"}, //elements
{"C.upf","H.upf"}, //upf file
{"upf201","upf201"}, //upf types
{"C.orb","H.orb"}, //orb file
{1,2}, //number of each elements
{12.0,1.0}, //atomic mass
"Direct", //coordination type
{0.0,0.0,0.0, //atomic coordinates
0.00001,0.00001,0.00001,
-3.05,-2.8,0.0})},
{"C1H2-SD", UcellTestPrepare(
"bcc", //latname
2, //lmaxmax
false, //init_vel
false, //selective_dyanmics
true, //relax_new
"volume", //fixed_axes
1.8897261254578281, //lat0
{0.1,0.1,0.1, //latvec
0.15,0.15,0.15,
0.05,0.05,0.05},
{"C","H"}, //elements
{"C.upf","H.upf"}, //upf file
{"upf201","upf201"}, //upf types
{"C.orb","H.orb"}, //orb file
{1,2}, //number of each elements
{12.0,1.0}, //atomic mass
"Direct", //coordination type
{0.1,0.1,0.1, //atomic coordinates
0.15,0.15,0.15,
0.05,0.05,0.05})},
{"C1H2-PBA", UcellTestPrepare(
"bcc", //latname
2, //lmaxmax
false, //init_vel
false, //selective_dyanmics
true, //relax_new
"volume", //fixed_axes
1.8897261254578281, //lat0
{0.1,0.1,0.1, //latvec
0.15,0.15,0.15,
0.05,0.05,0.05},
{"C","H"}, //elements
{"C.upf","H.upf"}, //upf file
{"upf201","upf201"}, //upf types
{"C.orb","H.orb"}, //orb file
{1,2}, //number of each elements
{12.0,1.0}, //atomic mass
"Direct", //coordination type
{-0.1,-0.1,-0.1, //atomic coordinates
1.2,1.2,1.2,
-3.05,-2.8,0.0})},
{"C1H2-Read", UcellTestPrepare(
"bcc", //latname
2, //lmaxmax
true, //init_vel
true, //selective_dyanmics
true, //relax_new
"volume", //fixed_axes
1.8897261254578281, //lat0
{10.0,0.0,0.0, //latvec
0.0,10.0,0.0,
0.0,0.0,10.0},
{"C","H"}, //elements
{"C.upf","H.upf"}, //upf file
{"upf201","upf201"}, //upf types
{"C.orb","H.orb"}, //orb file
{1,2}, //number of each elements
{12.0,1.0}, //atomic mass
"Direct", //coordination type
{0.1,0.1,0.1, //atomic coordinates
0.12,0.12,0.12,
0.08,0.08,0.08})}
};
#endif
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