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Fix: Output a warning when the lattice vector is left-handed. #5855

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Merged
merged 9 commits into from
Jan 18, 2025
Merged

Fix: Output a warning when the lattice vector is left-handed. #5855

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5941818
Fix: Warning Quit when the lattice vector is left-handed.
sunliang98 Jan 13, 2025
b31b3a1
Test: Change the left-handed lattice vectors in integrate tests and e…
sunliang98 Jan 14, 2025
914f5b5
Test: Change the left-handed lattice vectors in integrate tests to ri…
sunliang98 Jan 14, 2025
4365bb2
Merge branch 'develop' into fix
sunliang98 Jan 14, 2025
ed605dd
Test: Update several integrate tests again
sunliang98 Jan 14, 2025
27dc21e
Test: Update the result.ref of 108_PW_RE, 111_PW_elec_add, 116_PW_sca…
sunliang98 Jan 17, 2025
ecb4f2e
Merge branch 'develop' into fix
sunliang98 Jan 17, 2025
dd6af44
Refactor: Issue a warning but not terminating the program, turn the v…
sunliang98 Jan 17, 2025
f1d3fd3
Merge branch 'develop' into fix
sunliang98 Jan 17, 2025
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4 changes: 2 additions & 2 deletions examples/band/lcao_Si2/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Cartesian //Cartesian or Direct coordinate.
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4 changes: 2 additions & 2 deletions examples/charge_density/lcao_nspin1_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Cartesian //Cartesian or Direct coordinate.
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4 changes: 2 additions & 2 deletions examples/density_matrix/lcao_nspin1_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Cartesian //Cartesian or Direct coordinate.
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4 changes: 2 additions & 2 deletions examples/dos/lcao_Si2/STRU
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Cartesian //Cartesian or Direct coordinate.
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4 changes: 2 additions & 2 deletions examples/lr-tddft/lcao_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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4 changes: 2 additions & 2 deletions examples/matrix_hs/out_hs2_multik/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct
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4 changes: 2 additions & 2 deletions examples/matrix_hs/out_hs_gammaonly/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
20 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct
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4 changes: 2 additions & 2 deletions examples/matrix_hs/out_hs_multik/STRU
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct
Expand Down
4 changes: 2 additions & 2 deletions examples/matrix_hs/out_s_multik/STRU
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct
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4 changes: 2 additions & 2 deletions examples/mulliken/lcao_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
4 changes: 2 additions & 2 deletions examples/scf/lcao_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
4 changes: 2 additions & 2 deletions examples/scf/pw_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
4 changes: 2 additions & 2 deletions examples/stochastic/pw_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
5.11 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/STRU
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.21 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.00 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.40 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.21 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
5.11 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.21 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.00 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.40 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.21 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/vdw/si2-vdwd2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
4 changes: 2 additions & 2 deletions examples/vdw/si2-vdwd3/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
4 changes: 2 additions & 2 deletions examples/wfc/lcao_ienvelope_Si2/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Cartesian //Cartesian or Direct coordinate.
Expand Down
4 changes: 2 additions & 2 deletions examples/wfc/lcao_scf_Si2/STRU
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Cartesian //Cartesian or Direct coordinate.
Expand Down
27 changes: 18 additions & 9 deletions source/module_cell/unitcell.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -325,17 +325,26 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) {
// Firstly, latvec must be read in.
//========================================================
assert(lat0 > 0.0);
this->omega = std::abs(latvec.Det()) * this->lat0 * lat0 * lat0;
if (this->omega <= 0) {
std::cout << "The volume is negative: " << this->omega << std::endl;
ModuleBase::WARNING_QUIT("setup_cell", "omega <= 0 .");
} else {
this->omega = latvec.Det() * this->lat0 * lat0 * lat0;
if (this->omega < 0)
{
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
std::cout << " Warning: The lattice vector is left-handed; a right-handed vector is prefered." << std::endl;
std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_warning << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
GlobalV::ofs_warning << " Warning: The lattice vector is left-handed; a right-handed vector is prefered." << std::endl;
GlobalV::ofs_warning << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
this->omega = std::abs(this->omega);
}
else if (this->omega == 0)
{
ModuleBase::WARNING_QUIT("setup_cell", "The volume is zero.");
}
else
{
log << std::endl;
ModuleBase::GlobalFunc::OUT(log, "Volume (Bohr^3)", this->omega);
ModuleBase::GlobalFunc::OUT(log,
"Volume (A^3)",
this->omega
* pow(ModuleBase::BOHR_TO_A, 3));
ModuleBase::GlobalFunc::OUT(log, "Volume (A^3)", this->omega * pow(ModuleBase::BOHR_TO_A, 3));
}

//==========================================================
Expand Down
4 changes: 2 additions & 2 deletions source/module_io/test/support/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
8.92

LATTICE_VECTORS
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct
Expand Down
4 changes: 2 additions & 2 deletions source/module_psi/test/support/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ LATTICE_CONSTANT
10.2 #Lattice constant

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
4 changes: 2 additions & 2 deletions tests/integrate/1001_NO_Si2_dzp_rdmft/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,9 @@ LATTICE_CONSTANT
10.2

LATTICE_VECTORS
0.5 0.5 0.0 #Lattice vector 1
0.0 0.5 0.5 #Lattice vector 1
0.5 0.0 0.5 #Lattice vector 2
0.0 0.5 0.5 #Lattice vector 3
0.5 0.5 0.0 #Lattice vector 3

ATOMIC_POSITIONS
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
Expand Down
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