Skip to content

Commit 99d62be

Browse files
A-006A-006
committed
change ucell in module_io/to_wannier90_lcao.cpp
1 parent 435a7b6 commit 99d62be

File tree

3 files changed

+67
-62
lines changed

3 files changed

+67
-62
lines changed

‎source/module_esolver/esolver_ks_lcao.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1252,7 +1252,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
12521252
PARAM.inp.wannier_spin,
12531253
orb_);
12541254

1255-
myWannier.calculate(this->pelec->ekb, this->kv, *(this->psi), &(this->pv));
1255+
myWannier.calculate(ucell,this->pelec->ekb, this->kv, *(this->psi), &(this->pv));
12561256
}
12571257
std::cout << FmtCore::format(" >> Finish %s.\n * * * * * *\n", "Wave function to Wannier90");
12581258
}

‎source/module_io/to_wannier90_lcao.cpp‎

Lines changed: 54 additions & 52 deletions
Original file line numberDiff line numberDiff line change
@@ -38,7 +38,8 @@ toWannier90_LCAO::~toWannier90_LCAO()
3838
{
3939
}
4040

41-
void toWannier90_LCAO::calculate(const ModuleBase::matrix& ekb,
41+
void toWannier90_LCAO::calculate(const UnitCell& ucell,
42+
const ModuleBase::matrix& ekb,
4243
const K_Vectors& kv,
4344
const psi::Psi<std::complex<double>>& psi,
4445
const Parallel_Orbitals* pv)
@@ -74,11 +75,11 @@ void toWannier90_LCAO::calculate(const ModuleBase::matrix& ekb,
7475

7576
std::map<size_t, std::map<size_t, std::map<size_t, size_t>>> temp_orb_index;
7677
int count = 0;
77-
for (int it = 0; it < GlobalC::ucell.ntype; it++)
78+
for (int it = 0; it < ucell.ntype; it++)
7879
{
79-
for (int iL = 0; iL < GlobalC::ucell.atoms[it].nwl + 1; iL++)
80+
for (int iL = 0; iL < ucell.atoms[it].nwl + 1; iL++)
8081
{
81-
for (int iN = 0; iN < GlobalC::ucell.atoms[it].l_nchi[iL]; iN++)
82+
for (int iN = 0; iN < ucell.atoms[it].l_nchi[iL]; iN++)
8283
{
8384
temp_orb_index[it][iL][iN] = count;
8485
count++;
@@ -87,13 +88,13 @@ void toWannier90_LCAO::calculate(const ModuleBase::matrix& ekb,
8788
}
8889

8990
int iw = 0;
90-
for (int it = 0; it < GlobalC::ucell.ntype; it++)
91+
for (int it = 0; it < ucell.ntype; it++)
9192
{
92-
for (int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
93+
for (int ia = 0; ia < ucell.atoms[it].na; ia++)
9394
{
94-
for (int iL = 0; iL < GlobalC::ucell.atoms[it].nwl + 1; iL++)
95+
for (int iL = 0; iL < ucell.atoms[it].nwl + 1; iL++)
9596
{
96-
for (int iN = 0; iN < GlobalC::ucell.atoms[it].l_nchi[iL]; iN++)
97+
for (int iN = 0; iN < ucell.atoms[it].l_nchi[iL]; iN++)
9798
{
9899
for (int im = 0; im < (2 * iL + 1); im++)
99100
{
@@ -111,10 +112,10 @@ void toWannier90_LCAO::calculate(const ModuleBase::matrix& ekb,
111112
}
112113
}
113114

114-
initialize_orb_table();
115+
initialize_orb_table(ucell);
115116
produce_basis_orb();
116-
set_R_coor();
117-
count_delta_k(kv);
117+
set_R_coor(ucell);
118+
count_delta_k(ucell,kv);
118119
}
119120

120121
if (out_wannier_eig)
@@ -137,16 +138,16 @@ void toWannier90_LCAO::calculate(const ModuleBase::matrix& ekb,
137138
return exp_idkr;
138139
};
139140

140-
FR[i].set_parameters(fr_ptr[i], &GlobalC::ucell, &orb_, &GlobalC::GridD, ParaV, 140, 110);
141+
FR[i].set_parameters(fr_ptr[i], &ucell, &orb_, &GlobalC::GridD, ParaV, 140, 110);
141142
FR[i].calculate_FR();
142143
}
143144

144-
cal_Mmn(kv, psi);
145+
cal_Mmn(ucell,kv, psi);
145146
}
146147

147148
if (out_wannier_amn)
148149
{
149-
cal_Amn(kv, psi);
150+
cal_Amn(ucell,kv, psi);
150151
}
151152

152153
if (out_wannier_unk)
@@ -155,7 +156,7 @@ void toWannier90_LCAO::calculate(const ModuleBase::matrix& ekb,
155156
}
156157
}
157158

158-
void toWannier90_LCAO::cal_Mmn(const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi)
159+
void toWannier90_LCAO::cal_Mmn(const UnitCell& ucell, const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi)
159160
{
160161
// write .mmn file
161162
std::ofstream mmn_file;
@@ -180,7 +181,7 @@ void toWannier90_LCAO::cal_Mmn(const K_Vectors& kv, const psi::Psi<std::complex<
180181

181182
int cal_ik = ik + start_k_index;
182183
int cal_ikb = ikb + start_k_index;
183-
unkdotkb(kv, psi, cal_ik, cal_ikb, phase_G, Mmn);
184+
unkdotkb(ucell,kv, psi, cal_ik, cal_ikb, phase_G, Mmn);
184185

185186
if (GlobalV::MY_RANK == 0)
186187
{
@@ -209,11 +210,11 @@ void toWannier90_LCAO::cal_Mmn(const K_Vectors& kv, const psi::Psi<std::complex<
209210
}
210211
}
211212

212-
void toWannier90_LCAO::cal_Amn(const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi)
213+
void toWannier90_LCAO::cal_Amn(const UnitCell& ucell, const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi)
213214
{
214215
produce_trial_in_lcao();
215216
construct_overlap_table_project();
216-
cal_orbA_overlap_R();
217+
cal_orbA_overlap_R(ucell);
217218

218219
// write .amn file
219220
std::ofstream Amn_file;
@@ -261,7 +262,7 @@ void toWannier90_LCAO::out_unk(const psi::Psi<std::complex<double>>& psi)
261262
{
262263
}
263264

264-
void toWannier90_LCAO::initialize_orb_table()
265+
void toWannier90_LCAO::initialize_orb_table(const UnitCell& ucell)
265266
{
266267
int Lmax_used = 0;
267268
int Lmax = 0;
@@ -276,7 +277,7 @@ void toWannier90_LCAO::initialize_orb_table()
276277
for (int it = 0; it < ntype; it++)
277278
{
278279
lmax_orb = std::max(lmax_orb, orb_.Phi[it].getLmax());
279-
lmax_beta = std::max(lmax_beta, GlobalC::ucell.infoNL.Beta[it].getLmax());
280+
lmax_beta = std::max(lmax_beta, ucell.infoNL.Beta[it].getLmax());
280281
}
281282
const double dr = orb_.get_dR();
282283
const double dk = orb_.get_dk();
@@ -302,7 +303,7 @@ void toWannier90_LCAO::initialize_orb_table()
302303
#endif
303304
}
304305

305-
void toWannier90_LCAO::set_R_coor()
306+
void toWannier90_LCAO::set_R_coor(const UnitCell& ucell)
306307
{
307308
int R_minX = int(GlobalC::GridD.getD_minX());
308309
int R_minY = int(GlobalC::GridD.getD_minY());
@@ -323,14 +324,14 @@ void toWannier90_LCAO::set_R_coor()
323324
for (int iz = 0; iz < R_z; iz++)
324325
{
325326
ModuleBase::Vector3<double> tmpR(ix + R_minX, iy + R_minY, iz + R_minZ);
326-
R_coor_car[count] = tmpR * GlobalC::ucell.latvec;
327+
R_coor_car[count] = tmpR * ucell.latvec;
327328
count++;
328329
}
329330
}
330331
}
331332
}
332333

333-
void toWannier90_LCAO::count_delta_k(const K_Vectors& kv)
334+
void toWannier90_LCAO::count_delta_k(const UnitCell& ucell, const K_Vectors& kv)
334335
{
335336
std::set<Coordinate_3D> delta_k_all_tmp;
336337
for (int ik = 0; ik < cal_num_kpts; ik++)
@@ -344,8 +345,8 @@ void toWannier90_LCAO::count_delta_k(const K_Vectors& kv)
344345
int cal_ikb = ikb + start_k_index;
345346

346347
ModuleBase::Vector3<double> ik_car = kv.kvec_c[ik];
347-
ModuleBase::Vector3<double> ikb_car = kv.kvec_c[ikb] + G * GlobalC::ucell.G;
348-
Abfs::Vector3_Order<double> dk = (ikb_car - ik_car) * GlobalC::ucell.tpiba;
348+
ModuleBase::Vector3<double> ikb_car = kv.kvec_c[ikb] + G * ucell.G;
349+
Abfs::Vector3_Order<double> dk = (ikb_car - ik_car) * ucell.tpiba;
349350
Coordinate_3D temp_dk(dk.x, dk.y, dk.z);
350351
delta_k_all_tmp.insert(temp_dk);
351352
}
@@ -362,7 +363,8 @@ void toWannier90_LCAO::count_delta_k(const K_Vectors& kv)
362363
}
363364
}
364365

365-
void toWannier90_LCAO::unkdotkb(const K_Vectors& kv,
366+
void toWannier90_LCAO::unkdotkb(const UnitCell& ucell,
367+
const K_Vectors& kv,
366368
const psi::Psi<std::complex<double>>& psi_in,
367369
const int& ik,
368370
const int& ikb,
@@ -379,8 +381,8 @@ void toWannier90_LCAO::unkdotkb(const K_Vectors& kv,
379381

380382
int R_num = R_coor_car.size();
381383
ModuleBase::Vector3<double> ik_car = kv.kvec_c[ik];
382-
ModuleBase::Vector3<double> ikb_car = kv.kvec_c[ikb] + G * GlobalC::ucell.G;
383-
Abfs::Vector3_Order<double> dk = (ikb_car - ik_car) * GlobalC::ucell.tpiba;
384+
ModuleBase::Vector3<double> ikb_car = kv.kvec_c[ikb] + G * ucell.G;
385+
Abfs::Vector3_Order<double> dk = (ikb_car - ik_car) * ucell.tpiba;
384386
Coordinate_3D temp_dk(dk.x, dk.y, dk.z);
385387
int delta_k_index = delta_k_all_index[temp_dk];
386388

@@ -401,7 +403,7 @@ void toWannier90_LCAO::unkdotkb(const K_Vectors& kv,
401403
auto& matrix = tmp_FR_container->get_atom_pair(iap).get_HR_values(iR);
402404
const ModuleBase::Vector3<int> r_index = tmp_FR_container->get_atom_pair(iap).get_R_index(iR);
403405
ModuleBase::Vector3<double> dR
404-
= ModuleBase::Vector3<double>(r_index.x, r_index.y, r_index.z) * GlobalC::ucell.latvec;
406+
= ModuleBase::Vector3<double>(r_index.x, r_index.y, r_index.z) * ucell.latvec;
405407
double phase = ikb_car * dR * ModuleBase::TWO_PI;
406408
std::complex<double> kRn_phase = std::exp(ModuleBase::IMAG_UNIT * phase);
407409
for (int i = 0; i < row_size; ++i)
@@ -741,7 +743,7 @@ void toWannier90_LCAO::construct_overlap_table_project()
741743
}
742744
}
743745

744-
void toWannier90_LCAO::cal_orbA_overlap_R()
746+
void toWannier90_LCAO::cal_orbA_overlap_R(const UnitCell& ucell)
745747
{
746748
int row = this->ParaV->get_row_size();
747749
int R_num = R_coor_car.size();
@@ -781,8 +783,8 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
781783
{
782784
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
783785
ModuleBase::Vector3<double> orb_center
784-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
785-
ModuleBase::Vector3<double> project_orb_center = R_centre[wannier_index] * GlobalC::ucell.lat0;
786+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
787+
ModuleBase::Vector3<double> project_orb_center = R_centre[wannier_index] * ucell.lat0;
786788

787789
double overlap_o
788790
= center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(orb_center,
@@ -808,8 +810,8 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
808810
{
809811
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
810812
ModuleBase::Vector3<double> orb_center
811-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
812-
ModuleBase::Vector3<double> project_orb_center = R_centre[wannier_index] * GlobalC::ucell.lat0;
813+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
814+
ModuleBase::Vector3<double> project_orb_center = R_centre[wannier_index] * ucell.lat0;
813815

814816
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
815817
orb_center,
@@ -838,9 +840,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
838840
{
839841
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
840842
ModuleBase::Vector3<double> orb_center
841-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
843+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
842844
ModuleBase::Vector3<double> project_orb_center
843-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
845+
= R_centre[wannier_index] * ucell.lat0;
844846

845847
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
846848
orb_center,
@@ -863,9 +865,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
863865
{
864866
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
865867
ModuleBase::Vector3<double> orb_center
866-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
868+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
867869
ModuleBase::Vector3<double> project_orb_center
868-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
870+
= R_centre[wannier_index] * ucell.lat0;
869871

870872
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
871873
orb_center,
@@ -906,8 +908,8 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
906908
{
907909
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
908910
ModuleBase::Vector3<double> orb_center
909-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
910-
ModuleBase::Vector3<double> project_orb_center = R_centre[wannier_index] * GlobalC::ucell.lat0;
911+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
912+
ModuleBase::Vector3<double> project_orb_center = R_centre[wannier_index] * ucell.lat0;
911913

912914
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
913915
orb_center,
@@ -947,9 +949,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
947949
{
948950
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
949951
ModuleBase::Vector3<double> orb_center
950-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
952+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
951953
ModuleBase::Vector3<double> project_orb_center
952-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
954+
= R_centre[wannier_index] * ucell.lat0;
953955

954956
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
955957
orb_center,
@@ -972,9 +974,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
972974
{
973975
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
974976
ModuleBase::Vector3<double> orb_center
975-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
977+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
976978
ModuleBase::Vector3<double> project_orb_center
977-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
979+
= R_centre[wannier_index] * ucell.lat0;
978980

979981
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
980982
orb_center,
@@ -998,9 +1000,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
9981000
{
9991001
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
10001002
ModuleBase::Vector3<double> orb_center
1001-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
1003+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
10021004
ModuleBase::Vector3<double> project_orb_center
1003-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
1005+
= R_centre[wannier_index] * ucell.lat0;
10041006

10051007
double overlap_pz = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index]
10061008
.at(1)
@@ -1030,9 +1032,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
10301032
{
10311033
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
10321034
ModuleBase::Vector3<double> orb_center
1033-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
1035+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
10341036
ModuleBase::Vector3<double> project_orb_center
1035-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
1037+
= R_centre[wannier_index] * ucell.lat0;
10361038

10371039
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
10381040
orb_center,
@@ -1067,9 +1069,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
10671069
{
10681070
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
10691071
ModuleBase::Vector3<double> orb_center
1070-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
1072+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
10711073
ModuleBase::Vector3<double> project_orb_center
1072-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
1074+
= R_centre[wannier_index] * ucell.lat0;
10731075

10741076
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
10751077
orb_center,
@@ -1101,9 +1103,9 @@ void toWannier90_LCAO::cal_orbA_overlap_R()
11011103
{
11021104
ModuleBase::Vector3<double> R_car = R_coor_car[iR];
11031105
ModuleBase::Vector3<double> orb_center
1104-
= (GlobalC::ucell.atoms[it1].tau[ia1] + R_car) * GlobalC::ucell.lat0;
1106+
= (ucell.atoms[it1].tau[ia1] + R_car) * ucell.lat0;
11051107
ModuleBase::Vector3<double> project_orb_center
1106-
= R_centre[wannier_index] * GlobalC::ucell.lat0;
1108+
= R_centre[wannier_index] * ucell.lat0;
11071109

11081110
double overlap_s = center2_orb11_A[iw2iorb[orb_index_row]][wannier_index].at(0).cal_overlap(
11091111
orb_center,

‎source/module_io/to_wannier90_lcao.h‎

Lines changed: 12 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -79,21 +79,23 @@ class toWannier90_LCAO : public toWannier90
7979
);
8080
~toWannier90_LCAO();
8181

82-
void calculate(const ModuleBase::matrix& ekb,
82+
void calculate(const UnitCell& ucell,
83+
const ModuleBase::matrix& ekb,
8384
const K_Vectors& kv,
8485
const psi::Psi<std::complex<double>>& psi,
8586
const Parallel_Orbitals* pv);
8687

87-
void calculate(const ModuleBase::matrix& ekb,
88+
void calculate(const UnitCell& ucell,
89+
const ModuleBase::matrix& ekb,
8890
const K_Vectors& kv,
8991
const psi::Psi<double>& psi,
9092
const Parallel_Orbitals* pv)
9193
{
9294
throw std::logic_error("The wave function of toWannier90_LCAO_IN_PW is generally a std::complex<double> type.");
9395
}
9496

95-
void cal_Amn(const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi);
96-
void cal_Mmn(const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi);
97+
void cal_Amn(const UnitCell& ucell, const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi);
98+
void cal_Mmn(const UnitCell& ucell, const K_Vectors& kv, const psi::Psi<std::complex<double>>& psi);
9799
void out_unk(const psi::Psi<std::complex<double>>& psi);
98100

99101
protected:
@@ -127,15 +129,16 @@ class toWannier90_LCAO : public toWannier90
127129

128130
const Parallel_Orbitals* ParaV;
129131

130-
void initialize_orb_table();
132+
void initialize_orb_table(const UnitCell& ucell);
131133
void produce_basis_orb();
132-
void set_R_coor();
133-
void count_delta_k(const K_Vectors& kv);
134+
void set_R_coor(const UnitCell& ucell);
135+
void count_delta_k(const UnitCell& ucell, const K_Vectors& kv);
134136

135137
std::vector<Coordinate_3D> delta_k_all;
136138
std::map<Coordinate_3D, int> delta_k_all_index;
137139

138-
void unkdotkb(const K_Vectors& kv,
140+
void unkdotkb(const UnitCell& ucell,
141+
const K_Vectors& kv,
139142
const psi::Psi<std::complex<double>>& psi_in,
140143
const int& ik,
141144
const int& ikb,
@@ -144,7 +147,7 @@ class toWannier90_LCAO : public toWannier90
144147

145148
void produce_trial_in_lcao();
146149
void construct_overlap_table_project();
147-
void cal_orbA_overlap_R();
150+
void cal_orbA_overlap_R(const UnitCell& ucell);
148151

149152
void unkdotA(const K_Vectors& kv,
150153
const psi::Psi<std::complex<double>>& psi_in,

0 commit comments

Comments
 (0)