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mohanchenmohanchen
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Merge branch 'develop' into ccp_param_INPUT_2
2 parents 7980251 + 7620b59 commit 60964c2

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7 files changed

+128
-207
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7 files changed

+128
-207
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‎docs/advanced/input_files/input-main.md‎

Lines changed: 122 additions & 148 deletions
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‎source/module_hamilt_general/module_xc/exx_info.h‎

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Original file line numberDiff line numberDiff line change
@@ -61,13 +61,10 @@ struct Exx_Info
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double C_threshold = 0;
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double V_threshold = 0;
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double dm_threshold = 0;
64-
double cauchy_threshold = 0;
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double C_grad_threshold = 0;
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double V_grad_threshold = 0;
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double C_grad_R_threshold = 0;
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double V_grad_R_threshold = 0;
69-
double cauchy_force_threshold = 0;
70-
double cauchy_stress_threshold = 0;
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double ccp_rmesh_times = 10;
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double kmesh_times = 4;
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‎source/module_io/input_conv.cpp‎

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@@ -453,13 +453,10 @@ void Input_Conv::Convert()
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GlobalC::exx_info.info_ri.C_threshold = PARAM.inp.exx_c_threshold;
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GlobalC::exx_info.info_ri.V_threshold = PARAM.inp.exx_v_threshold;
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GlobalC::exx_info.info_ri.dm_threshold = PARAM.inp.exx_dm_threshold;
456-
GlobalC::exx_info.info_ri.cauchy_threshold = PARAM.inp.exx_cauchy_threshold;
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GlobalC::exx_info.info_ri.C_grad_threshold = PARAM.inp.exx_c_grad_threshold;
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GlobalC::exx_info.info_ri.V_grad_threshold = PARAM.inp.exx_v_grad_threshold;
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GlobalC::exx_info.info_ri.C_grad_R_threshold = PARAM.inp.exx_c_grad_r_threshold;
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GlobalC::exx_info.info_ri.V_grad_R_threshold = PARAM.inp.exx_v_grad_r_threshold;
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GlobalC::exx_info.info_ri.cauchy_force_threshold = PARAM.inp.exx_cauchy_force_threshold;
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GlobalC::exx_info.info_ri.cauchy_stress_threshold = PARAM.inp.exx_cauchy_stress_threshold;
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GlobalC::exx_info.info_ri.ccp_rmesh_times = std::stod(PARAM.inp.exx_ccp_rmesh_times);
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#ifdef __EXX

‎source/module_io/read_input.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -391,7 +391,7 @@ void ReadInput::write_txt_input(const Parameter& param, const std::string& filen
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{
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ofs << "\n#Parameters (14.vdW Correction)" << std::endl;
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}
394-
else if (p_item->label == "exx_hybrid_alpha")
394+
else if (p_item->label == "exx_fock_alpha")
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{
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ofs << "\n#Parameters (15.exx)" << std::endl;
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}

‎source/module_io/read_input_item_exx_dftu.cpp‎

Lines changed: 2 additions & 41 deletions
Original file line numberDiff line numberDiff line change
@@ -201,18 +201,6 @@ void ReadInput::item_exx()
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read_sync_double(input.exx_dm_threshold);
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this->add_item(item);
203203
}
204-
{
205-
Input_Item item("exx_schwarz_threshold");
206-
item.annotation = "threshold to screen exx using Cauchy-Schwartz inequality";
207-
read_sync_double(input.exx_schwarz_threshold);
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this->add_item(item);
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}
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{
211-
Input_Item item("exx_cauchy_threshold");
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item.annotation = "threshold to screen exx using Cauchy-Schwartz inequality";
213-
read_sync_double(input.exx_cauchy_threshold);
214-
this->add_item(item);
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}
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{
217205
Input_Item item("exx_c_grad_threshold");
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item.annotation = "threshold to screen nabla C matrix in exx";
@@ -227,28 +215,16 @@ void ReadInput::item_exx()
227215
}
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{
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Input_Item item("exx_c_grad_r_threshold");
230-
item.annotation = "threshold to screen nabla C matrix in exx";
218+
item.annotation = "threshold to screen nabla C * R matrix in exx";
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read_sync_double(input.exx_c_grad_r_threshold);
232220
this->add_item(item);
233221
}
234222
{
235223
Input_Item item("exx_v_grad_r_threshold");
236-
item.annotation = "threshold to screen nabla V matrix in exx";
224+
item.annotation = "threshold to screen nabla V * R matrix in exx";
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read_sync_double(input.exx_v_grad_r_threshold);
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this->add_item(item);
239227
}
240-
{
241-
Input_Item item("exx_cauchy_force_threshold");
242-
item.annotation = "threshold to screen exx force using Cauchy-Schwartz inequality";
243-
read_sync_double(input.exx_cauchy_force_threshold);
244-
this->add_item(item);
245-
}
246-
{
247-
Input_Item item("exx_cauchy_stress_threshold");
248-
item.annotation = "threshold to screen exx stress using Cauchy-Schwartz inequality";
249-
read_sync_double(input.exx_cauchy_stress_threshold);
250-
this->add_item(item);
251-
}
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{
253229
Input_Item item("exx_ccp_rmesh_times");
254230
item.annotation = "how many times larger the radial mesh required for "
@@ -297,21 +273,6 @@ void ReadInput::item_exx()
297273
};
298274
this->add_item(item);
299275
}
300-
{
301-
Input_Item item("exx_distribute_type");
302-
item.annotation = "exx_distribute_type";
303-
read_sync_string(input.exx_distribute_type);
304-
item.check_value = [](const Input_Item& item, const Parameter& para) {
305-
if (para.input.exx_distribute_type != "htime" && para.input.exx_distribute_type != "kmeans2"
306-
&& para.input.exx_distribute_type != "kmeans1" && para.input.exx_distribute_type != "order")
307-
{
308-
ModuleBase::WARNING_QUIT("ReadInput",
309-
"exx_distribute_type must be htime or "
310-
"kmeans2 or kmeans1 or order");
311-
}
312-
};
313-
this->add_item(item);
314-
}
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{
316277
Input_Item item("exx_opt_orb_lmax");
317278
item.annotation = "the maximum l of the spherical Bessel functions for opt ABFs";

‎source/module_parameter/input_parameter.h‎

Lines changed: 2 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -531,20 +531,12 @@ struct Input_para
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double exx_c_threshold = 0.0001; ///< threshold to screen C matrix in exx
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double exx_v_threshold = 0.1; ///< threshold to screen C matrix in exx
533533
double exx_dm_threshold = 0.0001; ///< threshold to screen density matrix in exx
534-
double exx_schwarz_threshold = 0; ///< threshold to screen exx using Cauchy-Schwartz inequality
535-
double exx_cauchy_threshold = 1e-07; ///< threshold to screen exx using Cauchy-Schwartz inequality
536534
double exx_c_grad_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx
537535
double exx_v_grad_threshold = 0.1; ///< threshold to screen nabla V matrix in exx
538-
double exx_c_grad_r_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx
539-
double exx_v_grad_r_threshold = 0.1; ///< threshold to screen nabla V matrix in exx
540-
double exx_cauchy_force_threshold = 1e-07; ///< threshold to screen exx force using Cauchy-Schwartz
541-
///< inequality
542-
double exx_cauchy_stress_threshold = 1e-07; ///< threshold to screen exx stress using Cauchy-Schwartz
543-
///< inequality
536+
double exx_c_grad_r_threshold = 0.0001; ///< threshold to screen nabla C * R matrix in exx
537+
double exx_v_grad_r_threshold = 0.1; ///< threshold to screen nabla V * R matrix in exx
544538
std::string exx_ccp_rmesh_times = "default"; ///< how many times larger the radial mesh required for
545539
///< calculating Columb potential is to that of atomic orbitals
546-
std::string exx_distribute_type = "htime"; ///< distribute type (assuming default as no specific value
547-
///< provided)
548540
int exx_opt_orb_lmax = 0; ///< the maximum l of the spherical Bessel functions for opt ABFs
549541
double exx_opt_orb_ecut = 0.0; ///< the cut-off of plane wave expansion for opt ABFs
550542
double exx_opt_orb_tolerence = 0.0; ///< the threshold when solving for the zeros of spherical Bessel

‎source/source_main/version.h‎

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Original file line numberDiff line numberDiff line change
@@ -1,3 +1,3 @@
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#ifndef VERSION
2-
#define VERSION "v3.9.0.7"
2+
#define VERSION "v3.9.0.8"
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#endif

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