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add unformatted (binary) file support for UNK file output in Wannier90 interface (#3036)
Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com>
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17 files changed

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‎docs/advanced/input_files/input-main.md‎

Lines changed: 11 additions & 3 deletions
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@@ -288,6 +288,7 @@
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- [out\_wannier\_amn](#out_wannier_amn)
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- [out\_wannier\_eig](#out_wannier_eig)
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- [out\_wannier\_unk](#out_wannier_unk)
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- [out\_wannier\_wvfn\_formatted](#out_wannier_wvfn_formatted)
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- [TDDFT: time dependent density functional theory](#tddft-time-dependent-density-functional-theory)
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- [td\_edm](#td_edm)
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- [td\_print\_eij](#td_print_eij)
@@ -2650,11 +2651,18 @@ These variables are used to control berry phase and wannier90 interface paramete
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### out_wannier_unk
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- **Type**: Bool
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- **Description**: write the "*.UNK" file or not.
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- 0: don't write the "*.UNK" file.
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- 1: write the "*.UNK" file.
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- **Description**: write the "UNK.*" file or not.
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- 0: don't write the "UNK.*" file.
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- 1: write the "UNK.*" file.
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- **Default**: 1
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### out_wannier_wvfn_formatted
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- **Type**: Bool
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- **Description**: write the "UNK.*" file in ASCII format or binary format.
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- 0: write the "UNK.*" file in binary format.
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- 1: write the "UNK.*" file in ASCII format (text file format).
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[back to top](#full-list-of-input-keywords)
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## TDDFT: time dependent density functional theory

‎docs/advanced/interface/Wannier90.md‎

Lines changed: 2 additions & 1 deletion
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@@ -94,7 +94,8 @@ To construct the MLWFs using the wave functions of ABACUS generally requires fou
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- [out_wannier_mmn](../input_files/input-main.md#out_wannier_mmn): control whether to output the "*.mmn" file.
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- [out_wannier_amn](../input_files/input-main.md#out_wannier_amn): control whether to output the "*.amn" file.
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- [out_wannier_eig](../input_files/input-main.md#out_wannier_eig): control whether to output the "*.eig" file.
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- [out_wannier_unk](../input_files/input-main.md#out_wannier_unk): control whether to output the "*.UNK" file.
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- [out_wannier_unk](../input_files/input-main.md#out_wannier_unk): control whether to output the "UNK.*" file.
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- [out_wannier_wvfn_formatted](../input_files/input-main.md#out_wannier_wvfn_formatted): control what format of the Wannier function file to output, `true`: output the formatted text file; `false`: output the binary file. Note that the `wvfn_formatted` option in `*.win` file (input file of Wannier90) has to be set accordingly with this option.
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Note: You need to turn off the symmetry during the entire nscf calculation.
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‎source/module_esolver/esolver_ks_lcao_elec.cpp‎

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@@ -631,6 +631,7 @@ namespace ModuleESolver
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INPUT.out_wannier_amn,
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INPUT.out_wannier_unk,
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INPUT.out_wannier_eig,
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INPUT.out_wannier_wvfn_formatted,
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this->GridT,
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this->pelec->ekb,
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this->pw_wfc,

‎source/module_esolver/esolver_ks_pw.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -976,7 +976,7 @@ void ESolver_KS_PW<T, Device>::nscf()
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if (INPUT.towannier90)
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{
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toWannier90 myWannier(this->kv.nkstot, GlobalC::ucell.G);
979-
myWannier.init_wannier_pw(INPUT.out_wannier_mmn, INPUT.out_wannier_amn, INPUT.out_wannier_unk, INPUT.out_wannier_eig, this->pelec->ekb, this->pw_wfc, this->pw_big, this->kv, this->psi);
979+
myWannier.init_wannier_pw(INPUT.out_wannier_mmn, INPUT.out_wannier_amn, INPUT.out_wannier_unk, INPUT.out_wannier_eig, INPUT.out_wannier_wvfn_formatted, this->pelec->ekb, this->pw_wfc, this->pw_big, this->kv, this->psi);
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}
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//=======================================================

‎source/module_io/DEFAULT_TYPE.conf‎

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@@ -30,6 +30,7 @@ out_wannier_mmn bool
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out_wannier_amn bool
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out_wannier_unk bool
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out_wannier_eig bool
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out_wannier_wvfn_formatted bool
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nche_sto int
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nbands_sto int
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nbndsto_str string

‎source/module_io/DEFAULT_VALUE.conf‎

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Original file line numberDiff line numberDiff line change
@@ -43,6 +43,7 @@
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out_wannier_amn true
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out_wannier_unk true
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out_wannier_eig true
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out_wannier_wvfn_formatted true
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for(int i0i<3i++){kspacing[i] = 0}
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min_dist_coef 0.2
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dft_functional "default"

‎source/module_io/input.cpp‎

Lines changed: 10 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -184,7 +184,11 @@ void Input::Default(void)
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out_wannier_eig = true;
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out_wannier_mmn = true;
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out_wannier_unk = true;
187-
for(int i=0;i<3;i++){kspacing[i] = 0;}
187+
out_wannier_wvfn_formatted = true;
188+
for (int i = 0; i < 3; i++)
189+
{
190+
kspacing[i] = 0;
191+
}
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min_dist_coef = 0.2;
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//----------------------------------------------------------
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// electrons / spin
@@ -838,6 +842,10 @@ bool Input::Read(const std::string &fn)
838842
{
839843
read_bool(ifs, out_wannier_eig);
840844
}
845+
else if (strcmp("out_wannier_wvfn_formatted", word) == 0)
846+
{
847+
read_bool(ifs, out_wannier_wvfn_formatted);
848+
}
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//----------------------------------------------------------
842850
// electrons / spin
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//----------------------------------------------------------
@@ -2908,6 +2916,7 @@ void Input::Bcast()
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Parallel_Common::bcast_bool(out_wannier_amn);
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Parallel_Common::bcast_bool(out_wannier_unk);
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Parallel_Common::bcast_bool(out_wannier_eig);
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Parallel_Common::bcast_bool(out_wannier_wvfn_formatted);
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Parallel_Common::bcast_string(dft_functional);
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Parallel_Common::bcast_double(xc_temperature);

‎source/module_io/input.h‎

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@@ -75,6 +75,7 @@ class Input
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bool out_wannier_amn;
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bool out_wannier_unk;
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bool out_wannier_eig;
78+
bool out_wannier_wvfn_formatted;
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//==========================================================
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// Stochastic DFT

‎source/module_io/parameter_pool.cpp‎

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Original file line numberDiff line numberDiff line change
@@ -459,6 +459,10 @@ bool input_parameters_set(std::map<std::string, InputParameter> input_parameters
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{
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INPUT.out_wannier_eig = *static_cast<bool*>(input_parameters["out_wannier_eig"].get());
461461
}
462+
else if (input_parameters.count("out_wannier_wvfn_formatted") != 0)
463+
{
464+
INPUT.out_wannier_wvfn_formatted = *static_cast<bool*>(input_parameters["out_wannier_wvfn_formatted"].get());
465+
}
462466
else if (input_parameters.count("nche_sto") != 0)
463467
{
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INPUT.nche_sto = *static_cast<int*>(input_parameters["nche_sto"].get());

‎source/module_io/test/input_test.cpp‎

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -70,7 +70,8 @@ TEST_F(InputTest, Default)
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EXPECT_TRUE(INPUT.out_wannier_mmn);
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EXPECT_TRUE(INPUT.out_wannier_unk);
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EXPECT_TRUE(INPUT.out_wannier_eig);
73-
EXPECT_DOUBLE_EQ(INPUT.kspacing[0],0.0);
73+
EXPECT_TRUE(INPUT.out_wannier_wvfn_formatted);
74+
EXPECT_DOUBLE_EQ(INPUT.kspacing[0], 0.0);
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EXPECT_DOUBLE_EQ(INPUT.kspacing[1],0.0);
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EXPECT_DOUBLE_EQ(INPUT.kspacing[2],0.0);
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EXPECT_DOUBLE_EQ(INPUT.min_dist_coef,0.2);
@@ -414,7 +415,8 @@ TEST_F(InputTest, Read)
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EXPECT_TRUE(INPUT.out_wannier_mmn);
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EXPECT_TRUE(INPUT.out_wannier_unk);
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EXPECT_TRUE(INPUT.out_wannier_eig);
417-
EXPECT_DOUBLE_EQ(INPUT.kspacing[0],0.0);
418+
EXPECT_TRUE(INPUT.out_wannier_wvfn_formatted);
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EXPECT_DOUBLE_EQ(INPUT.kspacing[0], 0.0);
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EXPECT_DOUBLE_EQ(INPUT.kspacing[1],0.0);
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EXPECT_DOUBLE_EQ(INPUT.kspacing[2],0.0);
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EXPECT_DOUBLE_EQ(INPUT.min_dist_coef,0.2);

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