Merge pull request #907 from ouqi0711/develop

added test case for DeePKS multi-k band gap label

Author: wenfei-li

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/H_ONCV_PBE-1.2.upf

@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+calculation scf
+suffix autotest
+ntype 2
+ecutwfc 60.000000
+scf_thr 5.000000e-07
+scf_nmax 35
+basis_type lcao
+dft_functional lda
+gamma_only 0
+mixing_type pulay
+mixing_beta 0.400000
+smearing_method gaussian
+smearing_sigma 0.020000
+cal_force 0
+cal_stress 0
+deepks_scf 1
+deepks_out_labels 1
+deepks_bandgap 1
+deepks_model ./model.ptg

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/INPUT

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+K_POINTS
+0
+Gamma
+4 4 4 0 0 0 

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/KPT

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+ATOMIC_SPECIES
+Si 1.00 ./Si_ONCV_PBE-1.2.upf
+O 1.00 ./O_ONCV_PBE-1.2.upf
+
+
+LATTICE_CONSTANT
+1.88972613
+
+LATTICE_VECTORS
+5.1358423233 0.0 0.0 
+0.1578526541 5.1334159104 0.0 
+-2.646847675 -2.5667081359 3.5753437737 
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+
+Si
+0.0
+2
+2.534160450000 0.030408299300 1.663558130000 0 0 0
+-0.077926340400 0.025648099500 0.078156331300 0 0 0
+O
+0.0
+4
+2.335552900000 1.443439680000 2.385575340000 0 0 0
+2.235499200000 -1.041672760000 3.050688970000 0 0 0
+4.032950660000 -0.087022289300 1.230442140000 0 0 0
+1.505294970000 -0.122077649000 0.517874107000 0 0 0
+
+NUMERICAL_ORBITAL
+./Si_gga_8au_60Ry_2s2p1d.orb
+./O_gga_7au_60Ry_2s2p1d.orb
+
+NUMERICAL_DESCRIPTOR
+./jle.orb

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/O_ONCV_PBE-1.2.upf

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+import numpy
+a=numpy.load('o_tot.npy')
+b=numpy.load('o_base.npy')
+print((a-b)[0])

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/O_gga_7au_60Ry_2s2p1d.orb

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+import numpy
+a=numpy.load('orbital_precalc.npy')
+print(numpy.sum(a))