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Update integrate tests to reduce running time, change improper output style and files #6179

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Merged
merged 15 commits into from
May 2, 2025
Merged

Update integrate tests to reduce running time, change improper output style and files #6179

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b39324c
reduce the time costs in SDFT examples
mohanchen Apr 30, 2025
418a88c
modify SDFT codes, put Onsager.txt, je-je.txt, and Chebcoef to OUT di…
mohanchen Apr 30, 2025
00b14b0
reduce the LCAO radius for NO_KP_AFM example
mohanchen Apr 30, 2025
f0e8194
update 204_NO_KP_FM example
mohanchen Apr 30, 2025
2d9e89d
update example 260_NO_DJ_PK_PU_S1
mohanchen Apr 30, 2025
a4cc273
change to 644 for files in PP_ORB
mohanchen Apr 30, 2025
540529f
add Fe_gga_6au_100Ry_2s1p1d.orb orbitals to reduce the testing time
mohanchen Apr 30, 2025
b9bcdfe
reduce testing time for 260_NO_DJ_PK_PU_AFM_URAMPING
mohanchen Apr 30, 2025
ca546af
260_NO_DJ_PK_PU_S1
mohanchen Apr 30, 2025
5e3e183
delete useless outputs
mohanchen Apr 30, 2025
72aaccb
update surface chemistry example
mohanchen Apr 30, 2025
9bc4be1
modify the code for comparing Onsager.txt
mohanchen Apr 30, 2025
1769bb0
update mulliken in 204_NO_KP_AFM example
mohanchen Apr 30, 2025
e701aa9
update result.ref in 186_PW_SKG_ALL
mohanchen Apr 30, 2025
8e4191b
update two test results
mohanchen Apr 30, 2025
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2 changes: 1 addition & 1 deletion source/module_hamilt_general/module_surchem/surchem.cpp
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Expand Up @@ -55,4 +55,4 @@ void surchem::clear()
surchem::~surchem()
{
this->clear();
}
}
13 changes: 10 additions & 3 deletions source/module_hamilt_pw/hamilt_pwdft/elecond.cpp
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Expand Up @@ -271,7 +271,10 @@ void EleCond<FPTYPE, Device>::calcondw(const int nt,
}
}

std::ofstream ofscond("je-je.txt");
std::stringstream ss;
ss << PARAM.globalv.global_out_dir << "je-je.txt";

std::ofstream ofscond(ss.str());
ofscond << std::setw(8) << "#t(a.u.)" << std::setw(15) << "c11(t)" << std::setw(15) << "c12(t)" << std::setw(15)
<< "c22(t)" << std::setw(15) << "decay" << std::endl;
for (int it = 0; it < nt; ++it)
Expand All @@ -293,7 +296,11 @@ void EleCond<FPTYPE, Device>::calcondw(const int nt,
cw22[iw] += -2 * ct22[it] * sin(-(iw + 0.5) * dw * it * dt) * winfunc[it] / (iw + 0.5) / dw * dt;
}
}
ofscond.open("Onsager.txt");

std::stringstream sso;
sso << PARAM.globalv.global_out_dir << "Onsager.txt";

ofscond.open(sso.str());
ofscond << std::setw(8) << "## w(eV) " << std::setw(20) << "sigma(Sm^-1)" << std::setw(20) << "kappa(W(mK)^-1)"
<< std::setw(20) << "L12/e(Am^-1)" << std::setw(20) << "L22/e^2(Wm^-1)" << std::endl;
for (int iw = 0; iw < nw; ++iw)
Expand Down Expand Up @@ -323,4 +330,4 @@ template class EleCond<float, base_device::DEVICE_CPU>;
#if ((defined __CUDA) || (defined __ROCM))
template class EleCond<double, base_device::DEVICE_GPU>;
template class EleCond<float, base_device::DEVICE_GPU>;
#endif
#endif
6 changes: 5 additions & 1 deletion source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp
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Expand Up @@ -122,7 +122,11 @@ void Sto_EleCond<FPTYPE, Device>::decide_nche(const FPTYPE dt,
}

std::cout << "set N order of Chebyshev for KG as " << nche_new << std::endl;
std::ofstream cheofs("Chebycoef");

std::stringstream ss;
ss << PARAM.globalv.global_out_dir << "Chebycoef.txt";
std::ofstream cheofs(ss.str());

for (int i = 1; i < nche_guess; ++i)
{
double error = std::abs(chet.coef_complex[i] / chet.coef_complex[0]);
Expand Down
4 changes: 0 additions & 4 deletions source/module_hsolver/diago_elpa.cpp
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Expand Up @@ -135,11 +135,7 @@ void DiagoElpa<double>::diag(hamilt::Hamilt<double>* phm_in,
es.exit();

const int inc = 1;
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,
"K-S equation was solved by genelpa2");
BlasConnector::copy(PARAM.inp.nbands, eigen.data(), inc, eigenvalue_in, inc);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,
"eigenvalues were copied to ekb");
#else
ModuleBase::WARNING_QUIT("DiagoElpa",
"DiagoElpa only can be used with macro __MPI");
Expand Down
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625 changes: 625 additions & 0 deletions tests/PP_ORB/Fe_gga_6au_100Ry_2s1p1d.orb
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4 changes: 2 additions & 2 deletions tests/integrate/184_PW_BNDKPAR_SDFT_ALL/INPUT
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Expand Up @@ -20,8 +20,8 @@ cal_force 1
cal_stress 1

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1e-6
ecutwfc 5
scf_thr 1e-7
scf_nmax 20


Expand Down
10 changes: 5 additions & 5 deletions tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref
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@@ -1,5 +1,5 @@
etotref -103.9857325301833697
etotperatomref -51.9928662651
totalforceref 197.980562
totalstressref 257668.732196
totaltimeref 16.20
etotref -82.7617694001712749
etotperatomref -41.3808847001
totalforceref 223.621020
totalstressref 278307.274312
totaltimeref 0.47
44 changes: 22 additions & 22 deletions tests/integrate/184_PW_BNDKPAR_SDFT_MALL/INPUT
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@@ -1,37 +1,37 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf
esolver_type sdft
method_sto 1
suffix autotest
calculation scf
esolver_type sdft
method_sto 1

symmetry 0
pseudo_dir ../../PP_ORB
symmetry 0
pseudo_dir ../../PP_ORB

kpar 2
bndpar 1
kpar 2
bndpar 1

nbands 3
nbands_sto all
nbands 3
nbands_sto all

nche_sto 120
seed_sto 20000
cal_force 1
cal_stress 1
nche_sto 120
seed_sto 20000
cal_force 1
cal_stress 1

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1e-6
scf_nmax 20
ecutwfc 5
scf_thr 1e-6
scf_nmax 20


#Parameters (3.Basis)
basis_type pw
basis_type pw

#Parameters (4.Smearing)
smearing_method fd
smearing_sigma 0.6
smearing_method fd
smearing_sigma 0.6

#Parameters (5.Mixing)
mixing_type plain
mixing_beta 0.7
mixing_type plain
mixing_beta 0.7
2 changes: 1 addition & 1 deletion tests/integrate/184_PW_BNDKPAR_SDFT_MALL/KPT
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@@ -1,4 +1,4 @@
K_POINTS
0
Gamma
2 2 2 0 0 0
1 1 2 0 0 0
10 changes: 5 additions & 5 deletions tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref
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@@ -1,5 +1,5 @@
etotref -103.9857254497947423
etotperatomref -51.9928627249
totalforceref 197.981114
totalstressref 257669.185397
totaltimeref 27.90
etotref -69.7133745653333676
etotperatomref -34.8566872827
totalforceref 238.285160
totalstressref 266747.394474
totaltimeref 0.43
8 changes: 4 additions & 4 deletions tests/integrate/186_PW_SDOS_MALL/INPUT
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Expand Up @@ -11,14 +11,14 @@ nche_sto 120
emax_sto 0
emin_sto 0
seed_sto 20000
pseudo_dir ../../PP_ORB
pseudo_dir ../../PP_ORB
symmetry 1
kpar 2
bndpar 2

#Parameters (2.Iteration)
ecutwfc 20
read_file_dir ./
read_file_dir ./
init_chg file


Expand All @@ -27,8 +27,8 @@ init_chg file
basis_type pw

#Parameters (4.Smearing)
smearing_method fd
smearing_sigma 0.6
smearing_method fd
smearing_sigma 0.6

#Parameters (5.Mixing)
mixing_type broyden
Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/186_PW_SDOS_MALL/KPT
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@@ -1,4 +1,4 @@
K_POINTS
0
Gamma
2 2 1 0 0 0
1 2 1 0 0 0
10 changes: 5 additions & 5 deletions tests/integrate/186_PW_SDOS_MALL/result.ref
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@@ -1,7 +1,7 @@
etotref -150.4802139726653
etotperatomref -150.4802139727
totaldosref 96.4227
etotref -150.3335566695860
etotperatomref -150.3335566696
totaldosref 96.7733
pointgroupref O_h
spacegroupref O_h
nksibzref 3
totaltimeref 11.83
nksibzref 2
totaltimeref 4.44
6 changes: 3 additions & 3 deletions tests/integrate/186_PW_SKG_ALL/INPUT
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Expand Up @@ -17,7 +17,7 @@ kpar 1
bndpar 2

#Parameters (2.Iteration)
ecutwfc 20
ecutwfc 5
scf_thr 1e-6
scf_nmax 20

Expand All @@ -26,8 +26,8 @@ scf_nmax 20
basis_type pw

#Parameters (4.Smearing)
smearing_method fd
smearing_sigma 0.6
smearing_method fd
smearing_sigma 0.6

#Parameters (5.Mixing)
mixing_type broyden
Expand Down
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