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Test: Delete ntype (#1770)
* Test: delete ntype settings in examples * Test: delete ntype in INPUT if all test cases * Test: delete ntype in INPUT of new test cases * Fix: delete ntype settings in new test cases Co-authored-by: dyzheng <[email protected]>
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‎examples/bravais_lattice/fcc_SiO2/INPUT‎

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@@ -1,7 +1,6 @@
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INPUT_PARAMETERS
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#Parameters (General)
3-
pseudo_dir ../../../tests/PP_ORB
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ntype 1
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pseudo_dir ../../../tests/PP_ORB
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calculation scf
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#Parameters (Accuracy)
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ecutwfc 50

‎examples/bravais_lattice/hexagonal_MoS2/INPUT‎

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INPUT_PARAMETERS
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#Parameters (General)
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pseudo_dir ../../../tests/PP_ORB
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ntype 2
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pseudo_dir ../../../tests/PP_ORB
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calculation scf
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#Parameters (Accuracy)
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ecutwfc 50

‎examples/bravais_lattice/so_SnTe/INPUT‎

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INPUT_PARAMETERS
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pseudo_dir ../../../tests/PP_ORB
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ntype 2
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calculation scf
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ecutwfc 50
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scf_thr 1e-08

‎examples/bsse/water/INPUT‎

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@@ -2,7 +2,6 @@ INPUT_PARAMETERS
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#Parameters (General)
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pseudo_dir ../../../tests/PP_ORB
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orbital_dir ../../../tests/PP_ORB
5-
ntype 3
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#Parameters (Accuracy)
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ecutwfc 50
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scf_nmax 100

‎examples/bsse/water/run.sh‎

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@@ -5,19 +5,15 @@ ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
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ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)
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cp STRU_0 STRU
8-
sed -i "/ntype/ c\ntype 2" INPUT
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OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H2O_scf.output
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mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H2O.log
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cp STRU_1 STRU
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sed -i "/ntype/ c\ntype 2" INPUT
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OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee O_scf.output
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mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_O.log
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cp STRU_2 STRU
16-
sed -i "/ntype/ c\ntype 3" INPUT
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OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H1_scf.output
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mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H1.log
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cp STRU_3 STRU
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sed -i "/ntype/ c\ntype 3" INPUT
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OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H2_scf.output
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mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H2.log
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‎examples/charge_density/lcao_nspin1_Si2/INPUT‎

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@@ -2,8 +2,7 @@ INPUT_PARAMETERS
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#Parameters (General)
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pseudo_dir ../../../tests/PP_ORB
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orbital_dir ../../../tests/PP_ORB
5-
calculation scf
6-
ntype 1
5+
calculation scf
76
nbands 8
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#Parameters (Methos)
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basis_type lcao

‎examples/charge_density/pw_nspin1_Al/INPUT‎

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INPUT_PARAMETERS
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#Parameters (General)
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pseudo_dir ../../../tests/PP_ORB
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calculation scf
5-
ntype 1
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calculation scf
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symmetry 0
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#Parameters (Methos)
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basis_type pw

‎examples/charge_density/pw_nspin2_Fe/INPUT‎

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INPUT_PARAMETERS
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pseudo_dir ../../../tests/PP_ORB
3-
ntype 2
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symmetry 1
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calculation scf

‎examples/compensating_charge/Pt-slab/INPUT‎

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INPUT_PARAMETERS
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pseudo_dir ../../../tests/PP_ORB
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ntype 1
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dft_functional pbe
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symmetry 0
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cal_force 1

‎examples/deepks/lcao_H2O/INPUT‎

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@@ -4,7 +4,6 @@ suffix abacus
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pseudo_dir ../../../tests/PP_ORB
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orbital_dir ../../../tests/PP_ORB
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calculation scf
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ntype 2
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nbands 6
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symmetry 0
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