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dyzhengdyzheng
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test: add BN and H2O FD force validation test inputs
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‎tests/deltap_fd_force/bn/KPT‎

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K_POINTS
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0
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Gamma
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2 2 2 0 0 0

‎tests/deltap_fd_force/bn/STRU‎

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ATOMIC_SPECIES
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B 10.81 B.PD04.PBE.UPF
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N 14.01 N_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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B_gga_6au_100Ry_2s2p1d.orb
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N_gga_8au_100Ry_2s2p1d.orb
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LATTICE_CONSTANT
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1.8897261254578284
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LATTICE_VECTORS
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0.00 3.615 3.615
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3.615 0.00 3.615
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3.615 3.615 0.00
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ATOMIC_POSITIONS
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Direct
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B
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0.0
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1
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0.00 0.00 0.00
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N
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0.0
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1
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0.25 0.25 0.25

‎tests/deltap_fd_force/bn/target.dat‎

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4.00
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3.50

‎tests/deltap_fd_force/h2o/KPT‎

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K_POINTS
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0
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Gamma
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4 4 4 0 0 0

‎tests/deltap_fd_force/h2o/STRU‎

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ATOMIC_SPECIES
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O 15.999 O.upf
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H 1.008 H.upf
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NUMERICAL_ORBITAL
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O_gga_6au_100Ry_2s2p1d.orb
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H_gga_6au_100Ry_2s1p.orb
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LATTICE_CONSTANT
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1.8897261254578284
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LATTICE_VECTORS
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10.0 0.0 0.0
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0.0 10.0 0.0
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0.0 0.0 10.0
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ATOMIC_POSITIONS
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Cartesian_angstrom
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O
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0.0
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4
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2.500000 2.500000 2.500000
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7.500000 2.500000 2.500000
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2.500000 7.500000 7.500000
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7.500000 7.500000 7.500000
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H
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0.0
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8
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1.561151 2.644614 2.617822
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2.584784 2.199035 1.595310
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7.305003 1.714032 1.989645
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6.688395 3.007052 2.479328
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3.285838 7.460679 8.045109
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2.122518 8.359992 7.684807
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7.457359 7.883405 6.623978
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7.716609 8.235171 8.073442

‎tests/deltap_fd_force/h2o/target.dat‎

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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

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