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Commit a368650

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author
dyzheng
committed
Fix: add namespace
1 parent 118485b commit a368650

18 files changed

+85
-76
lines changed

‎source/module_elecstate/elecstate_lcao.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -118,15 +118,15 @@ void ElecStateLCAO<TK>::init_DM(const K_Vectors* kv, const Parallel_Orbitals* pa
118118
template <>
119119
double ElecStateLCAO<double>::get_spin_constrain_energy()
120120
{
121-
SpinConstrain<double>& sc = SpinConstrain<double>::getScInstance();
121+
spinconstrain::SpinConstrain<double>& sc = spinconstrain::SpinConstrain<double>::getScInstance();
122122
return sc.cal_escon();
123123
}
124124

125125
template <>
126126
double ElecStateLCAO<std::complex<double>>::get_spin_constrain_energy()
127127
{
128-
SpinConstrain<std::complex<double>>& sc
129-
= SpinConstrain<std::complex<double>>::getScInstance();
128+
spinconstrain::SpinConstrain<std::complex<double>>& sc
129+
= spinconstrain::SpinConstrain<std::complex<double>>::getScInstance();
130130
return sc.cal_escon();
131131
}
132132

‎source/module_esolver/esolver_ks_lcao.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -723,7 +723,7 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2density_single(int istep, int iter, double
723723
bool skip_solve = false;
724724
if (PARAM.inp.sc_mag_switch)
725725
{
726-
SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
726+
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
727727
if(!sc.mag_converged() && this->drho>0 && this->drho < PARAM.inp.sc_scf_thr)
728728
{
729729
// optimize lambda to get target magnetic moments, but the lambda is not near target
@@ -914,7 +914,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(const int istep, int& iter)
914914
// 8) for delta spin
915915
if (PARAM.inp.sc_mag_switch)
916916
{
917-
SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
917+
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
918918
sc.cal_mi_lcao(iter);
919919
}
920920

@@ -1187,7 +1187,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
11871187
// spin constrain calculations.
11881188
if (PARAM.inp.sc_mag_switch)
11891189
{
1190-
SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
1190+
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
11911191
sc.cal_mi_lcao(istep);
11921192
sc.print_Mi(GlobalV::ofs_running);
11931193
sc.print_Mag_Force(GlobalV::ofs_running);

‎source/module_esolver/lcao_before_scf.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -145,7 +145,7 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
145145
#endif
146146
if (PARAM.inp.sc_mag_switch)
147147
{
148-
SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
148+
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
149149
sc.init_sc(PARAM.inp.sc_thr,
150150
PARAM.inp.nsc,
151151
PARAM.inp.nsc_min,

‎source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -388,7 +388,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
388388
orb.cutoffs()
389389
);
390390
this->getOperator()->add(sc_lambda);
391-
SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
391+
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
392392
sc.set_operator(sc_lambda);
393393
}
394394
}

‎source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_force_stress.hpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,7 @@ void DeltaSpin<OperatorLCAO<TK, TR>>::cal_force_stress(const bool cal_force,
1818
// begin the calculation of force and stress
1919
ModuleBase::timer::tick("DeltaSpin", "cal_force_stress");
2020

21-
SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
21+
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
2222
auto& constrain = sc.get_constrain();
2323
this->cal_constraint_atom_list(constrain);
2424
auto& lambda = sc.get_sc_lambda();

‎source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -68,7 +68,7 @@ void hamilt::DeltaSpin<hamilt::OperatorLCAO<TK, TR>>::contributeHR()
6868
{
6969
// if lambda has not changed, calculate the HR^I = lambda^I\sum_{lm}<phi_mu|alpha^I_{lm}><alpha^I_{lm}|phi_{nu,R}>
7070
// if lambda has changed, calculate the dHR^I = dlambda^I\sum_{lm}<phi_mu|alpha^I_{lm}><alpha^I_{lm}|phi_{nu,R}>
71-
SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
71+
spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
7272
// there are three case for contributeHR
7373
// 1. HR has not been calculated, reset lambda_save and calculate HR = lambda * pre_hr
7474
// 2. HR has been calculated, but lambda has changed, calculate dHR = dlambda * pre_hr
@@ -444,7 +444,7 @@ std::vector<double> hamilt::DeltaSpin<hamilt::OperatorLCAO<TK, TR>>::cal_moment(
444444
}
445445
if (!this->initialized)
446446
{
447-
//SpinConstrain<TK>& sc = SpinConstrain<TK>::getScInstance();
447+
//spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();
448448
//auto& constrain = sc.get_constrain();
449449
this->cal_constraint_atom_list(constrain);
450450
this->cal_pre_HR();

‎source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -14,10 +14,10 @@
1414
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h"
1515

1616
template <>
17-
void SpinConstrain<std::complex<double>>::cal_mi_lcao(const int& step, bool print)
17+
void spinconstrain::SpinConstrain<std::complex<double>>::cal_mi_lcao(const int& step, bool print)
1818
{
1919
ModuleBase::TITLE("module_deltaspin", "cal_mi_lcao");
20-
ModuleBase::timer::tick("SpinConstrain", "cal_mi_lcao");
20+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "cal_mi_lcao");
2121
// calculate MW from lambda in real space projection method
2222
this->zero_Mi();
2323
const hamilt::HContainer<double>* dmr
@@ -46,16 +46,16 @@ void SpinConstrain<std::complex<double>>::cal_mi_lcao(const int& step, bool prin
4646
}
4747
}
4848

49-
ModuleBase::timer::tick("SpinConstrain", "cal_mi_lcao");
49+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "cal_mi_lcao");
5050
}
5151

5252
#endif
5353

5454
/*template <>
55-
void SpinConstrain<std::complex<double>>::cal_mi_pw()
55+
void spinconstrain::SpinConstrain<std::complex<double>>::cal_mi_pw()
5656
{
5757
ModuleBase::TITLE("module_deltaspin", "cal_mi_pw");
58-
ModuleBase::timer::tick("SpinConstrain", "cal_mi_pw");
58+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "cal_mi_pw");
5959
6060
this->zero_Mi();
6161
if(PARAM.inp.device == "cpu")
@@ -153,18 +153,18 @@ void SpinConstrain<std::complex<double>>::cal_mi_pw()
153153
// reduce mag from all k-pools
154154
Parallel_Reduce::reduce_double_allpool(PARAM.inp.kpar, GlobalV::NPROC_IN_POOL, &(this->Mi_[0][0]), 3 * this->Mi_.size());
155155
156-
ModuleBase::timer::tick("SpinConstrain", "cal_mi_pw");
156+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "cal_mi_pw");
157157
}*/
158158

159159
template <>
160-
void SpinConstrain<std::complex<double>>::set_operator(
160+
void spinconstrain::SpinConstrain<std::complex<double>>::set_operator(
161161
hamilt::Operator<std::complex<double>>* op_in)
162162
{
163163
this->p_operator = op_in;
164164
}
165165

166166
template <>
167-
void SpinConstrain<double>::set_operator(
167+
void spinconstrain::SpinConstrain<double>::set_operator(
168168
hamilt::Operator<double>* op_in)
169169
{
170170
this->p_operator = op_in;

‎source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -15,7 +15,7 @@
1515
#endif
1616

1717
template <>
18-
void SpinConstrain<std::complex<double>>::calculate_delta_hcc(std::complex<double>* h_tmp, const std::complex<double>* becp_k, const ModuleBase::Vector3<double>* delta_lambda, const int nbands, const int nkb, const int* nh_iat)
18+
void spinconstrain::SpinConstrain<std::complex<double>>::calculate_delta_hcc(std::complex<double>* h_tmp, const std::complex<double>* becp_k, const ModuleBase::Vector3<double>* delta_lambda, const int nbands, const int nkb, const int* nh_iat)
1919
{
2020
int sum = 0;
2121
std::vector<std::complex<double>> ps(nkb * 2 * nbands, 0.0);
@@ -68,10 +68,10 @@ void SpinConstrain<std::complex<double>>::calculate_delta_hcc(std::complex<doubl
6868
}
6969

7070
template <>
71-
void SpinConstrain<std::complex<double>>::cal_mw_from_lambda(int i_step, const ModuleBase::Vector3<double>* delta_lambda)
71+
void spinconstrain::SpinConstrain<std::complex<double>>::cal_mw_from_lambda(int i_step, const ModuleBase::Vector3<double>* delta_lambda)
7272
{
73-
ModuleBase::TITLE("SpinConstrain", "cal_mw_from_lambda");
74-
ModuleBase::timer::tick("SpinConstrain", "cal_mw_from_lambda");
73+
ModuleBase::TITLE("spinconstrain::SpinConstrain", "cal_mw_from_lambda");
74+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "cal_mw_from_lambda");
7575
// lambda has been updated in the lambda loop
7676
#ifdef __LCAO
7777
if (PARAM.inp.basis_type == "lcao")
@@ -245,14 +245,14 @@ void SpinConstrain<std::complex<double>>::cal_mw_from_lambda(int i_step, const M
245245
// }
246246
*/
247247
}
248-
ModuleBase::timer::tick("SpinConstrain", "cal_mw_from_lambda");
248+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "cal_mw_from_lambda");
249249
}
250250

251251
template <>
252-
void SpinConstrain<std::complex<double>>::update_psi_charge(const ModuleBase::Vector3<double>* delta_lambda, bool pw_solve)
252+
void spinconstrain::SpinConstrain<std::complex<double>>::update_psi_charge(const ModuleBase::Vector3<double>* delta_lambda, bool pw_solve)
253253
{
254-
ModuleBase::TITLE("SpinConstrain", "update_psi_charge");
255-
ModuleBase::timer::tick("SpinConstrain", "update_psi_charge");
254+
ModuleBase::TITLE("spinconstrain::SpinConstrain", "update_psi_charge");
255+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "update_psi_charge");
256256
#ifdef __LCAO
257257
if (PARAM.inp.basis_type == "lcao")
258258
{
@@ -364,5 +364,5 @@ void SpinConstrain<std::complex<double>>::update_psi_charge(const ModuleBase::Ve
364364
#endif
365365
*/
366366
}
367-
ModuleBase::timer::tick("SpinConstrain", "update_psi_charge");
367+
ModuleBase::timer::tick("spinconstrain::SpinConstrain", "update_psi_charge");
368368
}

‎source/module_hamilt_lcao/module_deltaspin/init_sc.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -2,7 +2,7 @@
22

33
// init sc
44
template <typename FPTYPE>
5-
void SpinConstrain<FPTYPE>::init_sc(double sc_thr_in,
5+
void spinconstrain::SpinConstrain<FPTYPE>::init_sc(double sc_thr_in,
66
int nsc_in,
77
int nsc_min_in,
88
double alpha_trial_in,
@@ -31,5 +31,5 @@ void SpinConstrain<FPTYPE>::init_sc(double sc_thr_in,
3131
this->set_solver_parameters(kv_in, p_hamilt_in, psi_in, pelec_in, KS_SOLVER_in);
3232
}
3333

34-
template class SpinConstrain<std::complex<double>>;
35-
template class SpinConstrain<double>;
34+
template class spinconstrain::SpinConstrain<std::complex<double>>;
35+
template class spinconstrain::SpinConstrain<double>;

‎source/module_hamilt_lcao/module_deltaspin/lambda_loop.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -25,7 +25,7 @@
2525
}
2626
2727
template <>
28-
void SpinConstrain<std::complex<double>>::run_lambda_loop(int outer_step)
28+
void spinconstrain::SpinConstrain<std::complex<double>>::run_lambda_loop(int outer_step)
2929
{
3030
// init parameters
3131
int nat = this->get_nat();
@@ -99,7 +99,7 @@ void SpinConstrain<std::complex<double>>::run_lambda_loop(int outer_step)
9999

100100

101101
template <>
102-
void SpinConstrain<std::complex<double>>::run_lambda_loop(int outer_step, bool rerun)
102+
void spinconstrain::SpinConstrain<std::complex<double>>::run_lambda_loop(int outer_step, bool rerun)
103103
{
104104
// init controlling parameters
105105
int nat = this->get_nat();

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