Skip to content

Commit a1437b7

Browse files
hongriTianqihongriTianqi
authored
Test: add unitcell_test_r for UnitCell reading pp (#2009)
* Test: add unitcell_test_r for UnitCell reading pp * Fix bug * remove two redundant functions bcast_unitcell_pseudo(2) --------- Co-authored-by: root <hongriTianqi>
1 parent be7ba1a commit a1437b7

File tree

11 files changed

+5367
-255
lines changed

11 files changed

+5367
-255
lines changed

‎source/module_cell/read_cell_pseudopots.cpp‎

Lines changed: 0 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -135,21 +135,3 @@ void UnitCell::print_unitcell_pseudo(const std::string &fn)
135135
ofs.close();
136136
return;
137137
}
138-
139-
140-
#ifdef __MPI
141-
void UnitCell::bcast_unitcell_pseudo(void)
142-
{
143-
Parallel_Common::bcast_int( meshx );
144-
Parallel_Common::bcast_int( natomwfc );
145-
Parallel_Common::bcast_int( lmax );
146-
Parallel_Common::bcast_int( lmax_ppwf );
147-
148-
bcast_unitcell();
149-
}
150-
151-
void UnitCell::bcast_unitcell_pseudo2(void)
152-
{
153-
bcast_unitcell2();
154-
}
155-
#endif

‎source/module_cell/test/CMakeLists.txt‎

Lines changed: 10 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -81,18 +81,26 @@ add_test(NAME cell_parallel_kpoints_test
8181
)
8282

8383
AddTest(
84-
TARGET cell_unitcell_test_f
84+
TARGET cell_unitcell_test_f # TEST_F
8585
LIBS ${math_libs} base device
8686
SOURCES unitcell_test_f.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
8787
../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
8888
../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
8989
)
9090

9191
AddTest(
92-
TARGET cell_unitcell_test_p
92+
TARGET cell_unitcell_test_p # TEST_P
9393
LIBS ${math_libs} base device
9494
SOURCES unitcell_test_p.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
9595
../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
9696
../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
9797
)
9898

99+
AddTest(
100+
TARGET cell_unitcell_test_r # r for reading pp
101+
LIBS ${math_libs} base device
102+
SOURCES unitcell_test_r.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
103+
../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
104+
../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
105+
)
106+

‎source/module_cell/test/atom_spec_test.cpp‎

Lines changed: 21 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -89,26 +89,37 @@ TEST_F(AtomSpecTest, SetIndex)
8989
if(GlobalV::MY_RANK==0)
9090
{
9191
#endif
92-
ifs.open("./support/C.upf");
93-
GlobalV::PSEUDORCUT = 15.0;
94-
upf.read_pseudo_upf201(ifs);
95-
atom.ncpp.set_pseudo_nc(upf);
96-
ifs.close();
97-
EXPECT_TRUE(atom.ncpp.has_so);
9892
atom.nw = 0;
9993
atom.nwl = 1;
10094
delete[] atom.l_nchi;
10195
atom.l_nchi = new int[atom.nwl+1];
102-
atom.l_nchi[0] = 2;
103-
atom.nw += atom.l_nchi[0];
104-
atom.l_nchi[1] = 4;
105-
atom.nw += 3*atom.l_nchi[1];
96+
atom.l_nchi[0] = 2; // l:0, N:2 (arbitrary)
97+
atom.nw += 1*atom.l_nchi[0]; // m = 2*0+1 = 1
98+
atom.l_nchi[1] = 4; // l:1, N:4 (arbitrary)
99+
atom.nw += 3*atom.l_nchi[1]; // m = 2*1+1 = 3
106100
atom.set_index();
107101
EXPECT_EQ(atom.iw2l[13],1);
108102
EXPECT_EQ(atom.iw2n[13],3);
109103
EXPECT_EQ(atom.iw2m[13],2);
110104
EXPECT_EQ(atom.iw2_ylm[13],3);
111105
EXPECT_TRUE(atom.iw2_new[11]);
106+
// here is the table:
107+
// nw = 2 + 3*4 = 14
108+
// L N m L*L+m
109+
// 0 0 0 0 0
110+
// 1 0 1 0 0
111+
// 2 1 0 0 1
112+
// 3 1 0 1 2
113+
// 4 1 0 2 3
114+
// 5 1 1 0 1
115+
// 6 1 1 1 2
116+
// 7 1 1 2 3
117+
// 8 1 2 0 1
118+
// 9 1 2 1 2
119+
// 10 1 2 2 3
120+
// 11 1 3 0 1
121+
// 12 1 3 1 2
122+
// 13 1 3 2 3
112123
#ifdef __MPI
113124
}
114125
#endif

‎source/module_cell/test/parallel_kpoints_test.sh‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -8,6 +8,6 @@ for i in 4;do
88
continue
99
fi
1010
echo "TEST in parallel, nprocs=$i"
11-
mpirun -np $i ./Cell_ParaKpoints
11+
mpirun -np $i ./cell_ParaKpoints
1212
break
1313
done

‎source/module_cell/test/prepare_unitcell.h‎

Lines changed: 223 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,223 @@
1+
#ifndef PREPARE_UNITCELL_H
2+
#define PREPARE_UNITCELL_H
3+
4+
class UcellTestPrepare
5+
{
6+
public:
7+
UcellTestPrepare(std::string system_name_in,
8+
std::string latname_in,
9+
int lmaxmax_in,
10+
bool init_vel_in,
11+
bool selective_dynamics_in,
12+
bool relax_new_in,
13+
std::string fixed_axes_in,
14+
double lat0_in,
15+
std::valarray<double> latvec_in,
16+
std::vector<std::string> elements_in,
17+
std::vector<std::string> pp_files_in,
18+
std::vector<std::string> pp_types_in,
19+
std::vector<std::string> orb_files_in,
20+
std::valarray<int> natom_in,
21+
std::vector<double> atomic_mass_in,
22+
std::string coor_type_in,
23+
std::valarray<double> coordinates_in,
24+
std::valarray<double> mbl_in = {0},
25+
std::valarray<double> velocity_in = {0}
26+
):
27+
system_name(system_name_in),
28+
latname(latname_in),
29+
lmaxmax(lmaxmax_in),
30+
init_vel(init_vel_in),
31+
selective_dynamics(selective_dynamics_in),
32+
relax_new(relax_new_in),
33+
fixed_axes(fixed_axes_in),
34+
lat0(lat0_in),
35+
latvec(latvec_in),
36+
elements(elements_in),
37+
pp_files(pp_files_in),
38+
pp_types(pp_types_in),
39+
orb_files(orb_files_in),
40+
natom(natom_in),
41+
atomic_mass(atomic_mass_in),
42+
coor_type(coor_type_in),
43+
coordinates(coordinates_in),
44+
mbl(mbl_in),
45+
velocity(velocity_in) // velocity assume the existence of mbl in print_stru_file()
46+
{}
47+
std::string system_name;
48+
std::string latname;
49+
int lmaxmax;
50+
bool init_vel;
51+
bool selective_dynamics;
52+
bool relax_new;
53+
std::string fixed_axes;
54+
double lat0;
55+
std::valarray<double> latvec;
56+
std::vector<std::string> elements;
57+
std::vector<std::string> pp_files;
58+
std::vector<std::string> pp_types;
59+
std::vector<std::string> orb_files;
60+
std::valarray<int> natom;
61+
std::vector<double> atomic_mass;
62+
std::string coor_type;
63+
std::valarray<double> coordinates;
64+
std::valarray<double> mbl;
65+
std::valarray<double> velocity;
66+
// ntype
67+
int ntype;
68+
int atomic_index;
69+
70+
std::unique_ptr<UnitCell> SetUcellInfo()
71+
{
72+
//basic info
73+
this->ntype = this->elements.size();
74+
std::unique_ptr<UnitCell> ucell(new UnitCell);
75+
ucell->setup(this->latname,
76+
this->ntype,
77+
this->lmaxmax,
78+
this->init_vel,
79+
this->fixed_axes);
80+
delete[] ucell->atom_label;
81+
delete[] ucell->atom_mass;
82+
delete[] ucell->pseudo_fn;
83+
delete[] ucell->pseudo_type;
84+
delete[] ucell->orbital_fn;
85+
delete[] ucell->magnet.start_magnetization; //mag set here
86+
ucell->atom_label = new std::string[ucell->ntype];
87+
ucell->atom_mass = new double[ucell->ntype];
88+
ucell->pseudo_fn = new std::string[ucell->ntype];
89+
ucell->pseudo_type = new std::string[ucell->ntype];
90+
ucell->orbital_fn = new std::string[ucell->ntype];
91+
ucell->magnet.start_magnetization = new double[ucell->ntype]; //mag set here
92+
ucell->magnet.ux_[0] = 0.0; // ux_ set here
93+
ucell->magnet.ux_[1] = 0.0;
94+
ucell->magnet.ux_[2] = 0.0;
95+
for(int it=0;it<ucell->ntype;++it)
96+
{
97+
ucell->atom_label[it] = this->elements[it];
98+
ucell->atom_mass[it] = this->atomic_mass[it];
99+
ucell->pseudo_fn[it] = this->pp_files[it];
100+
ucell->pseudo_type[it] = this->pp_types[it];
101+
ucell->orbital_fn[it] = this->orb_files[it];
102+
ucell->magnet.start_magnetization[it] = 0.0; //mag set here
103+
}
104+
//lattice info
105+
ucell->lat0 = this->lat0;
106+
ucell->lat0_angstrom = ucell->lat0 * 0.529177;
107+
ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
108+
ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
109+
ucell->latvec.e11 = this->latvec[0];
110+
ucell->latvec.e12 = this->latvec[1];
111+
ucell->latvec.e13 = this->latvec[2];
112+
ucell->latvec.e21 = this->latvec[3];
113+
ucell->latvec.e22 = this->latvec[4];
114+
ucell->latvec.e23 = this->latvec[5];
115+
ucell->latvec.e31 = this->latvec[6];
116+
ucell->latvec.e32 = this->latvec[7];
117+
ucell->latvec.e33 = this->latvec[8];
118+
ucell->a1.x = ucell->latvec.e11;
119+
ucell->a1.y = ucell->latvec.e12;
120+
ucell->a1.z = ucell->latvec.e13;
121+
ucell->a2.x = ucell->latvec.e21;
122+
ucell->a2.y = ucell->latvec.e22;
123+
ucell->a2.z = ucell->latvec.e23;
124+
ucell->a3.x = ucell->latvec.e31;
125+
ucell->a3.y = ucell->latvec.e32;
126+
ucell->a3.z = ucell->latvec.e33;
127+
ucell->GT = ucell->latvec.Inverse();
128+
ucell->G = ucell->GT.Transpose();
129+
ucell->GGT = ucell->G*ucell->GT;
130+
ucell->invGGT = ucell->GGT.Inverse();
131+
ucell->omega = abs(ucell->latvec.Det())*(ucell->lat0)*(ucell->lat0)*(ucell->lat0);
132+
//atomic info
133+
ucell->Coordinate = this->coor_type;
134+
ucell->atoms = new Atom[ucell->ntype];
135+
ucell->set_atom_flag = true;
136+
this->atomic_index = 0;
137+
for(int it=0;it<ucell->ntype;++it)
138+
{
139+
ucell->atoms[it].label = this->elements[it];
140+
ucell->atoms[it].nw = 0;
141+
ucell->atoms[it].nwl = 2;
142+
delete[] ucell->atoms[it].l_nchi;
143+
ucell->atoms[it].l_nchi = new int[ ucell->atoms[it].nwl+1];
144+
for(int L=0; L<ucell->atoms[it].nwl+1; L++)
145+
{
146+
ucell->atoms[it].l_nchi[L] = 1;
147+
ucell->atoms[it].nw += (2*L + 1) * ucell->atoms[it].l_nchi[L];
148+
}
149+
ucell->atoms[it].na = this->natom[it];
150+
//coordinates and related physical quantities
151+
delete[] ucell->atoms[it].tau;
152+
delete[] ucell->atoms[it].tau_original;
153+
delete[] ucell->atoms[it].taud;
154+
delete[] ucell->atoms[it].vel;
155+
delete[] ucell->atoms[it].mag;
156+
delete[] ucell->atoms[it].angle1;
157+
delete[] ucell->atoms[it].angle2;
158+
delete[] ucell->atoms[it].m_loc_;
159+
delete[] ucell->atoms[it].mbl;
160+
ucell->atoms[it].tau = new ModuleBase::Vector3<double>[ucell->atoms[it].na];
161+
ucell->atoms[it].tau_original = new ModuleBase::Vector3<double>[ucell->atoms[it].na];
162+
ucell->atoms[it].taud = new ModuleBase::Vector3<double>[ucell->atoms[it].na];
163+
ucell->atoms[it].vel = new ModuleBase::Vector3<double>[ucell->atoms[it].na];
164+
ucell->atoms[it].mag = new double[ucell->atoms[it].na];
165+
ucell->atoms[it].angle1 = new double[ucell->atoms[it].na];
166+
ucell->atoms[it].angle2 = new double[ucell->atoms[it].na];
167+
ucell->atoms[it].m_loc_ = new ModuleBase::Vector3<double>[ucell->atoms[it].na];
168+
ucell->atoms[it].mbl = new ModuleBase::Vector3<int>[ucell->atoms[it].na];
169+
ucell->atoms[it].mass = ucell->atom_mass[it]; // mass set here
170+
for(int ia=0; ia<ucell->atoms[it].na; ++ia)
171+
{
172+
if (ucell->Coordinate == "Direct")
173+
{
174+
ucell->atoms[it].taud[ia].x = this->coordinates[this->atomic_index*3+0];
175+
ucell->atoms[it].taud[ia].y = this->coordinates[this->atomic_index*3+1];
176+
ucell->atoms[it].taud[ia].z = this->coordinates[this->atomic_index*3+2];
177+
ucell->atoms[it].tau[ia] = ucell->atoms[it].taud[ia]*ucell->latvec;
178+
}
179+
else if (ucell->Coordinate == "Cartesian")
180+
{
181+
ucell->atoms[it].tau[ia].x = this->coordinates[this->atomic_index*3+0];
182+
ucell->atoms[it].tau[ia].y = this->coordinates[this->atomic_index*3+1];
183+
ucell->atoms[it].tau[ia].z = this->coordinates[this->atomic_index*3+2];
184+
ModuleBase::Mathzone::Cartesian_to_Direct(
185+
ucell->atoms[it].tau[ia].x, ucell->atoms[it].tau[ia].y, ucell->atoms[it].tau[ia].z,
186+
ucell->latvec.e11, ucell->latvec.e12, ucell->latvec.e13,
187+
ucell->latvec.e21, ucell->latvec.e22, ucell->latvec.e23,
188+
ucell->latvec.e31, ucell->latvec.e32, ucell->latvec.e33,
189+
ucell->atoms[it].taud[ia].x, ucell->atoms[it].taud[ia].y, ucell->atoms[it].taud[ia].z);
190+
}
191+
ucell->atoms[it].tau_original[ia] = ucell->atoms[it].tau[ia];
192+
if(this->init_vel)
193+
{
194+
ucell->atoms[it].vel[ia].x = this->velocity[this->atomic_index*3+0];
195+
ucell->atoms[it].vel[ia].y = this->velocity[this->atomic_index*3+1];
196+
ucell->atoms[it].vel[ia].z = this->velocity[this->atomic_index*3+2];
197+
}
198+
else
199+
{
200+
ucell->atoms[it].vel[ia].set(0,0,0);
201+
}
202+
ucell->atoms[it].m_loc_[ia].set(0,0,0);
203+
ucell->atoms[it].angle1[ia] = 0;
204+
ucell->atoms[it].angle2[ia] = 0;
205+
if(this->selective_dynamics)
206+
{
207+
ucell->atoms[it].mbl[ia].x = this->mbl[this->atomic_index*3+0];
208+
ucell->atoms[it].mbl[ia].y = this->mbl[this->atomic_index*3+1];
209+
ucell->atoms[it].mbl[ia].z = this->mbl[this->atomic_index*3+2];
210+
}
211+
else
212+
{
213+
ucell->atoms[it].mbl[ia] = {1,1,1};
214+
}
215+
++(this->atomic_index);
216+
}
217+
}
218+
ucell->nat = this->natom.sum();
219+
return ucell;
220+
}
221+
};
222+
223+
#endif

0 commit comments

Comments
 (0)