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Fix: Remove nonzero tails beyond spherical Bessel projector cutoffs (Useful Information for updating DeePKS benchmark data) #7673

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Merged
mohanchen merged 4 commits into from
Jul 24, 2026
Merged

Fix: Remove nonzero tails beyond spherical Bessel projector cutoffs (Useful Information for updating DeePKS benchmark data) #7673

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289f36c
Fix: Remove nonzero tails beyond spherical Bessel projector cutoffs
AsTonyshment Jul 22, 2026
b156d03
CI: Retrigger checks
AsTonyshment Jul 22, 2026
0618880
Keep generated projector meshes odd for Simpson integration
AsTonyshment Jul 23, 2026
593c17c
Use clang-format to format source/source_io/module_bessel/bessel_basi…
AsTonyshment Jul 23, 2026
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20 changes: 7 additions & 13 deletions examples/21_deepks/02_lcao_H2O/jle.orb
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Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ Number of Dorbitals--> 2
---------------------------------------------------------------------------
SUMMARY END

Mesh 205
Mesh 201
dr 0.01
Type L N
0 0 0
Expand Down Expand Up @@ -62,8 +62,7 @@ dr 0.01
6.345247331791e-02 5.791188607588e-02 5.241540711817e-02 4.696361790712e-02
4.155709094895e-02 3.619638971392e-02 3.088206855820e-02 2.561467264749e-02
2.039473788254e-02 1.522279082639e-02 1.009934863353e-02 5.024918980770e-03
8.824636488425e-14 -4.974919786756e-03 -9.899361531700e-03 -1.477285612199e-02
-1.959494423991e-02
8.824636488425e-14
Type L N
0 0 1
1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01
Expand Down Expand Up @@ -116,8 +115,7 @@ dr 0.01
-6.232855556732e-02 -5.704953906849e-02 -5.177008647810e-02 -4.649509277994e-02
-4.122940087424e-02 -3.597779810401e-02 -3.074501284474e-02 -2.553571116011e-02
-2.035449352599e-02 -1.520589162508e-02 -1.009436521457e-02 -5.024299068919e-03
-2.180811153812e-14 4.974306043314e-03 9.894476794432e-03 1.475645640459e-02
1.955627809356e-02
-2.180811153812e-14
Type L N
0 1 0
0.000000000000e+00 7.488637748270e-03 1.497500757073e-02 2.245684235920e-02
Expand Down Expand Up @@ -170,8 +168,7 @@ dr 0.01
6.163241347987e-02 5.629489953858e-02 5.098844044591e-02 4.571475520896e-02
4.047554347042e-02 3.527248491362e-02 3.010723867693e-02 2.498144277778e-02
1.989671354647e-02 1.485464507002e-02 9.856808646282e-03 4.904752248416e-03
8.084377910810e-14 -4.855948338613e-03 -9.661617874115e-03 -1.441555907126e-02
-1.911634823371e-02
8.084377910810e-14
Type L N
0 1 1
0.000000000000e+00 1.287349883354e-02 2.573547475531e-02 3.857441713205e-02
Expand Down Expand Up @@ -224,8 +221,7 @@ dr 0.01
-6.113827004858e-02 -5.605889221235e-02 -5.095291481399e-02 -4.582759735266e-02
-4.069015817980e-02 -3.554776565875e-02 -3.040752943992e-02 -2.527649186198e-02
-2.016161948939e-02 -1.506979479638e-02 -1.000780800721e-02 -4.982349102379e-03
-6.437579797176e-15 4.932773078295e-03 9.809627048423e-03 1.462434920303e-02
1.937086424077e-02
-6.437579797176e-15
Type L N
0 2 0
0.000000000000e+00 5.535915211195e-05 2.213972080154e-04 4.979959858820e-04
Expand Down Expand Up @@ -278,8 +274,7 @@ dr 0.01
5.992574581769e-02 5.478191562228e-02 4.965613429040e-02 4.455121891443e-02
3.946996773718e-02 3.441515831428e-02 2.938954569414e-02 2.439586061649e-02
1.943680773090e-02 1.451506383641e-02 9.633276143556e-03 4.794060559853e-03
4.131818525851e-15 -4.746357278055e-03 -9.442499310155e-03 -1.408595203483e-02
-1.867428087307e-02
4.131818525851e-15
Type L N
0 2 1
0.000000000000e+00 1.378450216078e-04 5.511357836611e-04 1.239139794773e-03
Expand Down Expand Up @@ -332,5 +327,4 @@ dr 0.01
-5.983213508908e-02 -5.496252350283e-02 -5.004030907345e-02 -4.507498543086e-02
-4.007604502571e-02 -3.505296252697e-02 -3.001517833094e-02 -2.497208221092e-02
-1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03
4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02
1.915100382853e-02
4.773444701199e-14
137 changes: 46 additions & 91 deletions examples/21_deepks/03_lcao_CsPbI3/jle.orb
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24 changes: 24 additions & 0 deletions source/source_basis/module_ao/ORB_read.cpp
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,9 @@

#include <algorithm>
#include <cassert>
#include <cmath>
#include <cstring> // Peize Lin fix bug about strcmp 2016-08-02
#include <iostream>

//==============================
// Define an object here!
Expand Down Expand Up @@ -378,6 +380,7 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running
ModuleBase::TITLE("LCAO_Orbitals", "read_orb_file");
char word[80];
std::string orb_label;
double declared_rcut = -1.0;
if (my_rank == 0)
{
while (ifs.good())
Expand All @@ -388,6 +391,15 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running
ifs >> orb_label;
continue;
}
if (std::strcmp(word, "Radius") == 0)
{
ifs >> word;
if (std::strcmp(word, "Cutoff(a.u.)") == 0)
{
ifs >> declared_rcut;
}
continue;
}
if (std::strcmp(word, "Lmax") == 0)
{
ifs >> lmax;
Expand Down Expand Up @@ -448,6 +460,18 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running
}
ModuleBase::CHECK_NAME(ifs, "dr");
ifs >> dr;

if (declared_rcut >= 0.0 && meshr_read > 0)
{
const double mesh_rcut = (meshr_read - 1) * dr;
const double tolerance = 1.0e-10 * std::max(1.0, std::abs(declared_rcut));
if (std::abs(mesh_rcut - declared_rcut) > tolerance)
{
std::cout << " WARNING: The orbital file declares a cutoff radius of " << declared_rcut
<< " Bohr, but (Mesh - 1) * dr is " << mesh_rcut
<< " Bohr. The file will be read without modification." << std::endl;
}
}
}

#ifdef __MPI
Expand Down
6 changes: 2 additions & 4 deletions source/source_basis/module_ao/test/ORB_read_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -286,12 +286,12 @@ TEST_F(LcaoOrbitalsTest, ReadOrbitals) {
EXPECT_EQ(aod.PhiLN(L,N).getType(), 0);
EXPECT_EQ(aod.PhiLN(L,N).getL(), L);
EXPECT_EQ(aod.PhiLN(L,N).getChi(), N);
EXPECT_EQ(aod.PhiLN(L,N).getNr(), 205);
EXPECT_EQ(aod.PhiLN(L,N).getNr(), 201);
EXPECT_EQ(aod.PhiLN(L,N).getNk(), lcao_.kmesh);
EXPECT_EQ(aod.PhiLN(L,N).getDk(), lcao_.dk);
EXPECT_EQ(aod.PhiLN(L,N).getDruniform(), lcao_.dr_uniform);

for (int ir = 0; ir != 205; ++ir) {
for (int ir = 0; ir != 201; ++ir) {
EXPECT_DOUBLE_EQ(aod.PhiLN(L,N).getRab(ir), 0.01);
EXPECT_DOUBLE_EQ(aod.PhiLN(L,N).getRadial(ir), 0.01*ir);
}
Expand Down Expand Up @@ -340,5 +340,3 @@ int main(int argc, char **argv)

return result;
}


20 changes: 7 additions & 13 deletions source/source_basis/module_ao/test/lcao_H2O/jle.orb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ Number of Dorbitals--> 2
---------------------------------------------------------------------------
SUMMARY END

Mesh 205
Mesh 201
dr 0.01
Type L N
0 0 0
Expand Down Expand Up @@ -62,8 +62,7 @@ dr 0.01
6.345247331791e-02 5.791188607588e-02 5.241540711817e-02 4.696361790712e-02
4.155709094895e-02 3.619638971392e-02 3.088206855820e-02 2.561467264749e-02
2.039473788254e-02 1.522279082639e-02 1.009934863353e-02 5.024918980770e-03
8.824636488425e-14 -4.974919786756e-03 -9.899361531700e-03 -1.477285612199e-02
-1.959494423991e-02
8.824636488425e-14
Type L N
0 0 1
1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01
Expand Down Expand Up @@ -116,8 +115,7 @@ dr 0.01
-6.232855556732e-02 -5.704953906849e-02 -5.177008647810e-02 -4.649509277994e-02
-4.122940087424e-02 -3.597779810401e-02 -3.074501284474e-02 -2.553571116011e-02
-2.035449352599e-02 -1.520589162508e-02 -1.009436521457e-02 -5.024299068919e-03
-2.180811153812e-14 4.974306043314e-03 9.894476794432e-03 1.475645640459e-02
1.955627809356e-02
-2.180811153812e-14
Type L N
0 1 0
0.000000000000e+00 7.488637748270e-03 1.497500757073e-02 2.245684235920e-02
Expand Down Expand Up @@ -170,8 +168,7 @@ dr 0.01
6.163241347987e-02 5.629489953858e-02 5.098844044591e-02 4.571475520896e-02
4.047554347042e-02 3.527248491362e-02 3.010723867693e-02 2.498144277778e-02
1.989671354647e-02 1.485464507002e-02 9.856808646282e-03 4.904752248416e-03
8.084377910810e-14 -4.855948338613e-03 -9.661617874115e-03 -1.441555907126e-02
-1.911634823371e-02
8.084377910810e-14
Type L N
0 1 1
0.000000000000e+00 1.287349883354e-02 2.573547475531e-02 3.857441713205e-02
Expand Down Expand Up @@ -224,8 +221,7 @@ dr 0.01
-6.113827004858e-02 -5.605889221235e-02 -5.095291481399e-02 -4.582759735266e-02
-4.069015817980e-02 -3.554776565875e-02 -3.040752943992e-02 -2.527649186198e-02
-2.016161948939e-02 -1.506979479638e-02 -1.000780800721e-02 -4.982349102379e-03
-6.437579797176e-15 4.932773078295e-03 9.809627048423e-03 1.462434920303e-02
1.937086424077e-02
-6.437579797176e-15
Type L N
0 2 0
0.000000000000e+00 5.535915211195e-05 2.213972080154e-04 4.979959858820e-04
Expand Down Expand Up @@ -278,8 +274,7 @@ dr 0.01
5.992574581769e-02 5.478191562228e-02 4.965613429040e-02 4.455121891443e-02
3.946996773718e-02 3.441515831428e-02 2.938954569414e-02 2.439586061649e-02
1.943680773090e-02 1.451506383641e-02 9.633276143556e-03 4.794060559853e-03
4.131818525851e-15 -4.746357278055e-03 -9.442499310155e-03 -1.408595203483e-02
-1.867428087307e-02
4.131818525851e-15
Type L N
0 2 1
0.000000000000e+00 1.378450216078e-04 5.511357836611e-04 1.239139794773e-03
Expand Down Expand Up @@ -332,5 +327,4 @@ dr 0.01
-5.983213508908e-02 -5.496252350283e-02 -5.004030907345e-02 -4.507498543086e-02
-4.007604502571e-02 -3.505296252697e-02 -3.001517833094e-02 -2.497208221092e-02
-1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03
4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02
1.915100382853e-02
4.773444701199e-14
22 changes: 22 additions & 0 deletions source/source_basis/module_nao/atomic_radials.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,7 @@

#include "source_base/projgen.h"

#include <cmath>
#include <fstream>
#include <iostream>
#include <string>
Expand Down Expand Up @@ -119,6 +120,7 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log,
* */
int ngrid = 0; // number of grid points
double dr = 0; // grid spacing
double declared_rcut = -1.0;
std::string tmp;

if (rank == 0)
Expand All @@ -143,6 +145,14 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log,
{
ifs >> orb_ecut_;
}
else if (tmp == "Radius")
{
ifs >> tmp;
if (tmp == "Cutoff(a.u.)")
{
ifs >> declared_rcut;
}
}
else if (tmp == "Lmax")
{
ifs >> lmax_;
Expand All @@ -167,6 +177,18 @@ void AtomicRadials::read_abacus_orb(std::ifstream& ifs, std::ofstream* ptr_log,
}
}

if (declared_rcut >= 0.0 && ngrid > 0)
{
const double mesh_rcut = (ngrid - 1) * dr;
const double tolerance = 1.0e-10 * std::max(1.0, std::abs(declared_rcut));
if (std::abs(mesh_rcut - declared_rcut) > tolerance)
{
std::cout << " WARNING: The orbital file declares a cutoff radius of " << declared_rcut
<< " Bohr, but (Mesh - 1) * dr is " << mesh_rcut
<< " Bohr. The file will be read without modification." << std::endl;
}
}

/*
* calculate:
*
Expand Down
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