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dzzz2001dzzz2001
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change DM to dm
1 parent 3b02824 commit 312699d

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14 files changed

+116
-116
lines changed

14 files changed

+116
-116
lines changed

‎source/module_hamilt_lcao/module_gint/temp_gint/gint_common.cpp‎

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -122,43 +122,43 @@ void transfer_hRGint_to_hR(std::shared_ptr<const HContainer<T>> hRGint, HContain
122122
#endif
123123
}
124124

125-
// gint_info should not have been a parameter, but it was added to initialize DMRGint_full
125+
// gint_info should not have been a parameter, but it was added to initialize dm_gint_full
126126
// In the future, we might try to remove the gint_info parameter
127-
void transfer_DM_to_DMGint(
127+
void transfer_dm_2d_to_gint(
128128
std::shared_ptr<const GintInfo> gint_info,
129-
std::vector<HContainer<double>*> DM,
130-
std::vector<std::shared_ptr<HContainer<double>>> DMRGint)
129+
std::vector<HContainer<double>*> dm,
130+
std::vector<std::shared_ptr<HContainer<double>>> dm_gint)
131131
{
132-
// To check whether input parameter DM2D has been initialized
132+
// To check whether input parameter dm_2d has been initialized
133133
#ifdef __DEBUG
134-
assert(PARAM.inp.nspin == DM.size()
135-
&& "The size of DM should be equal to the number of spins!");
134+
assert(PARAM.inp.nspin == dm.size()
135+
&& "The size of dm should be equal to the number of spins!");
136136
#endif
137137

138138
if (PARAM.inp.nspin != 4)
139139
{
140140
for (int is = 0; is < PARAM.inp.nspin; is++)
141141
{
142142
#ifdef __MPI
143-
hamilt::transferParallels2Serials(*DM[is], DMRGint[is].get());
143+
hamilt::transferParallels2Serials(*dm[is], dm_gint[is].get());
144144
#else
145-
DMRGint[is]->set_zero();
146-
DMRGint[is]->add(*DM[is]);
145+
dm_gint[is]->set_zero();
146+
dm_gint[is]->add(*dm[is]);
147147
#endif
148148
}
149149
} else // NSPIN=4 case
150150
{
151151
#ifdef __MPI
152152
const int npol = 2;
153-
std::shared_ptr<HContainer<double>> DM_full = gint_info->get_hr<double>(npol);
154-
hamilt::transferParallels2Serials(*DM[0], DM_full.get());
153+
std::shared_ptr<HContainer<double>> dm_full = gint_info->get_hr<double>(npol);
154+
hamilt::transferParallels2Serials(*dm[0], dm_full.get());
155155
#else
156-
HContainer<double>* DM_full = DM[0];
156+
HContainer<double>* dm_full = dm[0];
157157
#endif
158158
std::vector<double*> tmp_pointer(4, nullptr);
159-
for (int iap = 0; iap < DM_full->size_atom_pairs(); iap++)
159+
for (int iap = 0; iap < dm_full->size_atom_pairs(); iap++)
160160
{
161-
auto& ap = DM_full->get_atom_pair(iap);
161+
auto& ap = dm_full->get_atom_pair(iap);
162162
const int iat1 = ap.get_atom_i();
163163
const int iat2 = ap.get_atom_j();
164164
for (int ir = 0; ir < ap.get_R_size(); ir++)
@@ -167,7 +167,7 @@ void transfer_DM_to_DMGint(
167167
for (int is = 0; is < 4; is++)
168168
{
169169
tmp_pointer[is] =
170-
DMRGint[is]->find_matrix(iat1, iat2, r_index)->get_pointer();
170+
dm_gint[is]->find_matrix(iat1, iat2, r_index)->get_pointer();
171171
}
172172
double* data_full = ap.get_pointer(ir);
173173
for (int irow = 0; irow < ap.get_row_size(); irow += 2)

‎source/module_hamilt_lcao/module_gint/temp_gint/gint_common.h‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -13,9 +13,9 @@ namespace ModuleGint
1313
template <typename T>
1414
void transfer_hRGint_to_hR(std::shared_ptr<const HContainer<T>> hRGint, HContainer<T>* hR);
1515

16-
void transfer_DM_to_DMGint(
16+
void transfer_dm_2d_to_gint(
1717
std::shared_ptr<const GintInfo> gint_info,
18-
std::vector<HContainer<double>*> DM,
19-
std::vector<std::shared_ptr<HContainer<double>>> DMRGint);
18+
std::vector<HContainer<double>*> dm,
19+
std::vector<std::shared_ptr<HContainer<double>>> dm_gint);
2020

2121
}

‎source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl.cpp‎

Lines changed: 10 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -8,17 +8,17 @@ namespace ModuleGint
88

99
void Gint_fvl::cal_gint()
1010
{
11-
init_DMRGint_();
12-
transfer_DM_to_DMGint(gint_info_, DMR_vec_, DMRGint_vec_);
11+
init_dm_gint_();
12+
transfer_dm_2d_to_gint(gint_info_, dm_vec_, dm_gint_vec_);
1313
cal_fvl_svl_();
1414
}
1515

16-
void Gint_fvl::init_DMRGint_()
16+
void Gint_fvl::init_dm_gint_()
1717
{
18-
DMRGint_vec_.resize(nspin_);
18+
dm_gint_vec_.resize(nspin_);
1919
for (int is = 0; is < nspin_; is++)
2020
{
21-
DMRGint_vec_[is] = gint_info_->get_hr<double>();
21+
dm_gint_vec_[is] = gint_info_->get_hr<double>();
2222
}
2323
}
2424

@@ -29,7 +29,7 @@ void Gint_fvl::cal_fvl_svl_()
2929
PhiOperator phi_op;
3030
std::vector<double> phi;
3131
std::vector<double> phi_vldr3;
32-
std::vector<double> phi_vldr3_DM;
32+
std::vector<double> phi_vldr3_dm;
3333
std::vector<double> dphi_x;
3434
std::vector<double> dphi_y;
3535
std::vector<double> dphi_z;
@@ -56,22 +56,22 @@ void Gint_fvl::cal_fvl_svl_()
5656
const int phi_len = phi_op.get_rows() * phi_op.get_cols();
5757
phi.resize(phi_len);
5858
phi_vldr3.resize(phi_len);
59-
phi_vldr3_DM.resize(phi_len);
59+
phi_vldr3_dm.resize(phi_len);
6060
dphi_x.resize(phi_len);
6161
dphi_y.resize(phi_len);
6262
dphi_z.resize(phi_len);
6363
phi_op.set_phi_dphi(phi.data(), dphi_x.data(), dphi_y.data(), dphi_z.data());
6464
for (int is = 0; is < nspin_; is++)
6565
{
6666
phi_op.phi_mul_vldr3(vr_eff_[is], dr3_, phi.data(), phi_vldr3.data());
67-
phi_op.phi_mul_dm(phi_vldr3.data(), *DMRGint_vec_[is], false, phi_vldr3_DM.data());
67+
phi_op.phi_mul_dm(phi_vldr3.data(), *dm_gint_vec_[is], false, phi_vldr3_dm.data());
6868
if(isforce_)
6969
{
70-
phi_op.phi_dot_dphi(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), fvl_thread);
70+
phi_op.phi_dot_dphi(phi_vldr3_dm.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), fvl_thread);
7171
}
7272
if(isstress_)
7373
{
74-
phi_op.phi_dot_dphi_r(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), svl_thread);
74+
phi_op.phi_dot_dphi_r(phi_vldr3_dm.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), svl_thread);
7575
}
7676
}
7777
}

‎source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl.h‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -16,26 +16,26 @@ class Gint_fvl : public Gint
1616
Gint_fvl(
1717
const int nspin,
1818
const std::vector<const double*>& vr_eff,
19-
const std::vector<HContainer<double>*>& DMR_vec,
19+
const std::vector<HContainer<double>*>& dm_vec,
2020
const bool isforce,
2121
const bool isstress,
2222
ModuleBase::matrix* fvl,
2323
ModuleBase::matrix* svl)
24-
: nspin_(nspin), vr_eff_(vr_eff), DMR_vec_(DMR_vec),
24+
: nspin_(nspin), vr_eff_(vr_eff), dm_vec_(dm_vec),
2525
isforce_(isforce), isstress_(isstress), fvl_(fvl), svl_(svl),
2626
dr3_(gint_info_->get_mgrid_volume()) {};
2727

2828
void cal_gint() override;
2929

3030
private:
31-
void init_DMRGint_();
31+
void init_dm_gint_();
3232

3333
void cal_fvl_svl_();
3434

3535
// input
3636
const int nspin_;
3737
std::vector<const double*> vr_eff_;
38-
std::vector<HContainer<double>*> DMR_vec_;
38+
std::vector<HContainer<double>*> dm_vec_;
3939
const bool isforce_;
4040
const bool isstress_;
4141

@@ -44,7 +44,7 @@ class Gint_fvl : public Gint
4444
ModuleBase::matrix* svl_;
4545

4646
// intermediate variables
47-
std::vector<std::shared_ptr<HContainer<double>>> DMRGint_vec_;
47+
std::vector<std::shared_ptr<HContainer<double>>> dm_gint_vec_;
4848

4949
double dr3_;
5050
};

‎source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl_meta.cpp‎

Lines changed: 25 additions & 25 deletions
Original file line numberDiff line numberDiff line change
@@ -8,17 +8,17 @@ namespace ModuleGint
88

99
void Gint_fvl_meta::cal_gint()
1010
{
11-
init_DMRGint_();
12-
transfer_DM_to_DMGint(gint_info_, DMR_vec_, DMRGint_vec_);
11+
init_dm_gint_();
12+
transfer_dm_2d_to_gint(gint_info_, dm_vec_, dm_gint_vec_);
1313
cal_fvl_svl_();
1414
}
1515

16-
void Gint_fvl_meta::init_DMRGint_()
16+
void Gint_fvl_meta::init_dm_gint_()
1717
{
18-
DMRGint_vec_.resize(nspin_);
18+
dm_gint_vec_.resize(nspin_);
1919
for (int is = 0; is < nspin_; is++)
2020
{
21-
DMRGint_vec_[is] = gint_info_->get_hr<double>();
21+
dm_gint_vec_[is] = gint_info_->get_hr<double>();
2222
}
2323
}
2424

@@ -29,16 +29,16 @@ void Gint_fvl_meta::cal_fvl_svl_()
2929
PhiOperator phi_op;
3030
std::vector<double> phi;
3131
std::vector<double> phi_vldr3;
32-
std::vector<double> phi_vldr3_DM;
32+
std::vector<double> phi_vldr3_dm;
3333
std::vector<double> dphi_x;
3434
std::vector<double> dphi_y;
3535
std::vector<double> dphi_z;
3636
std::vector<double> dphi_x_vldr3;
3737
std::vector<double> dphi_y_vldr3;
3838
std::vector<double> dphi_z_vldr3;
39-
std::vector<double> dphi_x_vldr3_DM;
40-
std::vector<double> dphi_y_vldr3_DM;
41-
std::vector<double> dphi_z_vldr3_DM;
39+
std::vector<double> dphi_x_vldr3_dm;
40+
std::vector<double> dphi_y_vldr3_dm;
41+
std::vector<double> dphi_z_vldr3_dm;
4242
std::vector<double> ddphi_xx;
4343
std::vector<double> ddphi_xy;
4444
std::vector<double> ddphi_xz;
@@ -68,16 +68,16 @@ void Gint_fvl_meta::cal_fvl_svl_()
6868
const int phi_len = phi_op.get_rows() * phi_op.get_cols();
6969
phi.resize(phi_len);
7070
phi_vldr3.resize(phi_len);
71-
phi_vldr3_DM.resize(phi_len);
71+
phi_vldr3_dm.resize(phi_len);
7272
dphi_x.resize(phi_len);
7373
dphi_y.resize(phi_len);
7474
dphi_z.resize(phi_len);
7575
dphi_x_vldr3.resize(phi_len);
7676
dphi_y_vldr3.resize(phi_len);
7777
dphi_z_vldr3.resize(phi_len);
78-
dphi_x_vldr3_DM.resize(phi_len);
79-
dphi_y_vldr3_DM.resize(phi_len);
80-
dphi_z_vldr3_DM.resize(phi_len);
78+
dphi_x_vldr3_dm.resize(phi_len);
79+
dphi_y_vldr3_dm.resize(phi_len);
80+
dphi_z_vldr3_dm.resize(phi_len);
8181
ddphi_xx.resize(phi_len);
8282
ddphi_xy.resize(phi_len);
8383
ddphi_xz.resize(phi_len);
@@ -93,23 +93,23 @@ void Gint_fvl_meta::cal_fvl_svl_()
9393
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_x.data(), dphi_x_vldr3.data());
9494
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_y.data(), dphi_y_vldr3.data());
9595
phi_op.phi_mul_vldr3(vofk_[is], dr3_, dphi_z.data(), dphi_z_vldr3.data());
96-
phi_op.phi_mul_dm(phi_vldr3.data(), *DMRGint_vec_[is], false, phi_vldr3_DM.data());
97-
phi_op.phi_mul_dm(dphi_x_vldr3.data(), *DMRGint_vec_[is], false, dphi_x_vldr3_DM.data());
98-
phi_op.phi_mul_dm(dphi_y_vldr3.data(), *DMRGint_vec_[is], false, dphi_y_vldr3_DM.data());
99-
phi_op.phi_mul_dm(dphi_z_vldr3.data(), *DMRGint_vec_[is], false, dphi_z_vldr3_DM.data());
96+
phi_op.phi_mul_dm(phi_vldr3.data(), *dm_gint_vec_[is], false, phi_vldr3_dm.data());
97+
phi_op.phi_mul_dm(dphi_x_vldr3.data(), *dm_gint_vec_[is], false, dphi_x_vldr3_dm.data());
98+
phi_op.phi_mul_dm(dphi_y_vldr3.data(), *dm_gint_vec_[is], false, dphi_y_vldr3_dm.data());
99+
phi_op.phi_mul_dm(dphi_z_vldr3.data(), *dm_gint_vec_[is], false, dphi_z_vldr3_dm.data());
100100
if(isforce_)
101101
{
102-
phi_op.phi_dot_dphi(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), fvl_thread);
103-
phi_op.phi_dot_dphi(dphi_x_vldr3_DM.data(), ddphi_xx.data(), ddphi_xy.data(), ddphi_xz.data(), fvl_thread);
104-
phi_op.phi_dot_dphi(dphi_y_vldr3_DM.data(), ddphi_xy.data(), ddphi_yy.data(), ddphi_yz.data(), fvl_thread);
105-
phi_op.phi_dot_dphi(dphi_z_vldr3_DM.data(), ddphi_xz.data(), ddphi_yz.data(), ddphi_zz.data(), fvl_thread);
102+
phi_op.phi_dot_dphi(phi_vldr3_dm.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), fvl_thread);
103+
phi_op.phi_dot_dphi(dphi_x_vldr3_dm.data(), ddphi_xx.data(), ddphi_xy.data(), ddphi_xz.data(), fvl_thread);
104+
phi_op.phi_dot_dphi(dphi_y_vldr3_dm.data(), ddphi_xy.data(), ddphi_yy.data(), ddphi_yz.data(), fvl_thread);
105+
phi_op.phi_dot_dphi(dphi_z_vldr3_dm.data(), ddphi_xz.data(), ddphi_yz.data(), ddphi_zz.data(), fvl_thread);
106106
}
107107
if(isstress_)
108108
{
109-
phi_op.phi_dot_dphi_r(phi_vldr3_DM.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), svl_thread);
110-
phi_op.phi_dot_dphi_r(dphi_x_vldr3_DM.data(), ddphi_xx.data(), ddphi_xy.data(), ddphi_xz.data(), svl_thread);
111-
phi_op.phi_dot_dphi_r(dphi_y_vldr3_DM.data(), ddphi_xy.data(), ddphi_yy.data(), ddphi_yz.data(), svl_thread);
112-
phi_op.phi_dot_dphi_r(dphi_z_vldr3_DM.data(), ddphi_xz.data(), ddphi_yz.data(), ddphi_zz.data(), svl_thread);
109+
phi_op.phi_dot_dphi_r(phi_vldr3_dm.data(), dphi_x.data(), dphi_y.data(), dphi_z.data(), svl_thread);
110+
phi_op.phi_dot_dphi_r(dphi_x_vldr3_dm.data(), ddphi_xx.data(), ddphi_xy.data(), ddphi_xz.data(), svl_thread);
111+
phi_op.phi_dot_dphi_r(dphi_y_vldr3_dm.data(), ddphi_xy.data(), ddphi_yy.data(), ddphi_yz.data(), svl_thread);
112+
phi_op.phi_dot_dphi_r(dphi_z_vldr3_dm.data(), ddphi_xz.data(), ddphi_yz.data(), ddphi_zz.data(), svl_thread);
113113
}
114114
}
115115
}

‎source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl_meta.h‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -16,27 +16,27 @@ class Gint_fvl_meta : public Gint
1616
const int nspin,
1717
const std::vector<const double*>& vr_eff,
1818
const std::vector<const double*>& vofk,
19-
const std::vector<HContainer<double>*>& DMR_vec,
19+
const std::vector<HContainer<double>*>& dm_vec,
2020
const bool isforce,
2121
const bool isstress,
2222
ModuleBase::matrix* fvl,
2323
ModuleBase::matrix* svl)
24-
: nspin_(nspin), vr_eff_(vr_eff), vofk_(vofk), DMR_vec_(DMR_vec),
24+
: nspin_(nspin), vr_eff_(vr_eff), vofk_(vofk), dm_vec_(dm_vec),
2525
isforce_(isforce), isstress_(isstress), fvl_(fvl), svl_(svl),
2626
dr3_(gint_info_->get_mgrid_volume()) {};
2727

2828
void cal_gint() override;
2929

3030
private:
31-
void init_DMRGint_();
31+
void init_dm_gint_();
3232

3333
void cal_fvl_svl_();
3434

3535
// input
3636
const int nspin_;
3737
std::vector<const double*> vr_eff_;
3838
std::vector<const double*> vofk_;
39-
std::vector<HContainer<double>*> DMR_vec_;
39+
std::vector<HContainer<double>*> dm_vec_;
4040
const bool isforce_;
4141
const bool isstress_;
4242

@@ -45,7 +45,7 @@ class Gint_fvl_meta : public Gint
4545
ModuleBase::matrix* svl_;
4646

4747
// intermediate variables
48-
std::vector<std::shared_ptr<HContainer<double>>> DMRGint_vec_;
48+
std::vector<std::shared_ptr<HContainer<double>>> dm_gint_vec_;
4949

5050
double dr3_;
5151
};

‎source/module_hamilt_lcao/module_gint/temp_gint/gint_interface.cpp‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -55,38 +55,38 @@ void cal_gint_vl_metagga(
5555
}
5656

5757
void cal_gint_rho(
58-
const std::vector<HContainer<double>*>& DMR_vec,
58+
const std::vector<HContainer<double>*>& dm_vec,
5959
const int nspin,
6060
double **rho)
6161
{
6262
ModuleBase::timer::tick("Gint", "cal_gint_rho");
63-
Gint_rho gint_rho(DMR_vec, nspin, rho);
63+
Gint_rho gint_rho(dm_vec, nspin, rho);
6464
gint_rho.cal_gint();
6565
ModuleBase::timer::tick("Gint", "cal_gint_rho");
6666
}
6767

6868
void cal_gint_tau(
69-
const std::vector<HContainer<double>*>& DMR_vec,
69+
const std::vector<HContainer<double>*>& dm_vec,
7070
const int nspin,
7171
double** tau)
7272
{
7373
ModuleBase::timer::tick("Gint", "cal_gint_tau");
74-
Gint_tau gint_tau(DMR_vec, nspin, tau);
74+
Gint_tau gint_tau(dm_vec, nspin, tau);
7575
gint_tau.cal_gint();
7676
ModuleBase::timer::tick("Gint", "cal_gint_tau");
7777
}
7878

7979
void cal_gint_fvl(
8080
const int nspin,
8181
const std::vector<const double*>& vr_eff,
82-
const std::vector<HContainer<double>*>& DMR_vec,
82+
const std::vector<HContainer<double>*>& dm_vec,
8383
const bool isforce,
8484
const bool isstress,
8585
ModuleBase::matrix* fvl,
8686
ModuleBase::matrix* svl)
8787
{
8888
ModuleBase::timer::tick("Gint", "cal_gint_fvl");
89-
Gint_fvl gint_fvl(nspin, vr_eff, DMR_vec, isforce, isstress, fvl, svl);
89+
Gint_fvl gint_fvl(nspin, vr_eff, dm_vec, isforce, isstress, fvl, svl);
9090
gint_fvl.cal_gint();
9191
ModuleBase::timer::tick("Gint", "cal_gint_fvl");
9292
}
@@ -95,14 +95,14 @@ void cal_gint_fvl_meta(
9595
const int nspin,
9696
const std::vector<const double*>& vr_eff,
9797
const std::vector<const double*>& vofk,
98-
const std::vector<HContainer<double>*>& DMR_vec,
98+
const std::vector<HContainer<double>*>& dm_vec,
9999
const bool isforce,
100100
const bool isstress,
101101
ModuleBase::matrix* fvl,
102102
ModuleBase::matrix* svl)
103103
{
104104
ModuleBase::timer::tick("Gint", "cal_gint_fvl_meta");
105-
Gint_fvl_meta gint_fvl_meta(nspin, vr_eff, vofk, DMR_vec, isforce, isstress, fvl, svl);
105+
Gint_fvl_meta gint_fvl_meta(nspin, vr_eff, vofk, dm_vec, isforce, isstress, fvl, svl);
106106
gint_fvl_meta.cal_gint();
107107
ModuleBase::timer::tick("Gint", "cal_gint_fvl_meta");
108108
}

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