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table.js
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tbl_vartype = {
'ndisp': {'type': 'int'},
'catmfn': {'type': 'str'},
'nprocx': {'type': 'int'},
'nprocy': {'type': 'int'},
'nprocz': {'type': 'int'},
'nprock': {'type': 'int'},
'xmax': {'type': 'real'},
'ymax': {'type': 'real'},
'zmax': {'type': 'real'},
'nxmax': {'type': 'int'},
'nymax': {'type': 'int'},
'nzmax': {'type': 'int'},
'npxmax': {'type': 'int'},
'npymax': {'type': 'int'},
'npzmax': {'type': 'int'},
'nsym': {'type': 'int'},
'neigmx': {'type': 'int'},
'natom': {'type': 'int'},
'num_atcell': {'type': 'int'},
'num_ppcell': {'type': 'int'},
'num_ppcell_d': {'type': 'int'},
'nperi': {'type': 'int'},
'npopshow': {'type': 'int'},
'numkx': {'type': 'int'},
'numky': {'type': 'int'},
'numkz': {'type': 'int'},
'ksym': {'type': 'int'},
'kband': {'type': 'int'},
'skpx': {'type': 'other'},
'skpy': {'type': 'other'},
'skpz': {'type': 'other'},
'nwkp': {'type': 'other'},
'cexco': {'type': 'str'},
'nspv': {'type': 'int'},
'epsvh': {'type': 'real'},
'epssd': {'type': 'real'},
'ratio_diis': {'type': 'real'},
'eps_scf': {'type': 'real'},
'ncgmin': {'type': 'real'},
'ncgmax': {'type': 'real'},
'ncgres': {'type': 'real'},
'nprecon_cg': {'type': 'real'},
'nprecon_diis': {'type': 'real'},
'nsdmax': {'type': 'real'},
'nkscg': {'type': 'real'},
'ndiismax': {'type': 'real'},
'ncgscf': {'type': 'real'},
'nretcg': {'type': 'int'},
'nrrz': {'type': 'int'},
'nchange': {'type': 'int'},
'eta': {'type': 'real'},
'looplimit': {'type': 'real'},
'nbrydn': {'type': 'int'},
'etamag': {'type': 'other'},
'tmstep': {'type': 'real'},
'nmd_start': {'type': 'real'},
'nmd_end': {'type': 'real'},
'ngdiis': {'type': 'int'},
'sconst': {'type': 'real'},
'biasx': {'type': 'real'},
'biasy': {'type': 'real'},
'biasz': {'type': 'real'},
'tf': {'type': 'real'},
'tfmin': {'type': 'real'},
'tfmax': {'type': 'real'},
'chrgd': {'type': 'real'},
'npolcon': {'type': 'int'},
'polconocc': {'type': 'real'},
'endjel': {'type': 'real'},
'chrjel': {'type': 'real'},
'fcut': {'type': 'real'},
'npre': {'type': 'int'},
'nevhist': {'type': 'real'},
'northo': {'type': 'real'},
'lveffout': {'type': 'other'},
'nso': {'type': 'int'},
'socang': {'type': 'other'},
'eps': {'type': 'real'},
'eps_eig_diis': {'type': 'real'},
'alambda_diis': {'type': 'real'},
'alambda_min': {'type': 'real'},
'alambda_max': {'type': 'real'},
'nradmx': {'type': 'real'},
'nrprjmx': {'type': 'real'},
'nprjmx': {'type': 'real'},
'lsphel': {'type': 'int'},
'nlmax': {'type': 'int'},
'lrhomx': {'type': 'int'},
'nfiltyp': {'type': 'int'},
'gmaxps': {'type': 'real'},
'psctoff': {'type': 'real'},
'nqmx': {'type': 'int'},
'psftrad': {'type': 'real'},
'psctrat': {'type': 'real'},
'psext': {'type': 'real'},
'filpp': {'type': 'real'},
'rctpcc': {'type': 'real'},
'veta': {'type': 'real'},
'new_pwx': {'type': 'int'},
'new_pwy': {'type': 'int'},
'new_pwz': {'type': 'int'},
'new_rsx': {'type': 'int'},
'new_rsy': {'type': 'int'},
'new_rsz': {'type': 'int'},
'nint1dmax': {'type': 'int'},
'nf': {'type': 'real'},
'nfdg': {'type': 'real'},
'nfh': {'type': 'real'},
'nmesh': {'type': 'int'},
'npmesh': {'type': 'int'},
'zs_pre': {'type': 'real'},
'pol_pre': {'type': 'real'},
'kmeshgen': {'type': 'int'},
}
template_parameters_inp = `! alpha SiO2 (quartz)
&nml_inp_prm_kukan
nprocx = 1 ! # of processes (x)
nprocy = 1 ! # of processes (y)
nprocz = 1 ! # of processes (z)
nprock = 1 ! # of processes (k)
ymax = 8.041 ! length of supercell (y in bohr, total length is 2*ymax)
xmax = 4.642 ! length of supercell (x in bohr, total length is 2*xmax)
zmax = 5.107 ! length of supercell (z in bohr, total length is 2*zmax)
nxmax = 14 ! # of grid points (x, total number is 2*nxmax)
nymax = 18 ! # of grid points (y, total number is 2*nymax)
nzmax = 26 ! # of grid points (z, total number is 2*nzmax)
neigmx = 52 ! # of states per k point
natom = 18 ! # of atoms
nperi = 3 ! switchs for periodic boundary conditions (0; isolated, 3; periodic)
numkx = 1 ! # of sampling k points (x)
numky = 1 ! # of sampling k points (y)
numkz = 1 ! # of sampling k points (z)
cexco = 'vwn' ! type of exchange correlation functional vwn,pz,pbe,pw91
nspv = 1 ! spin (1; degenerate, 2; free_collinear, 4; free_noncollinear)
eps_scf = 1.0d-6 ! criteria of the convergency for SCF
looplimit = 1000 ! max. # of its. for SCF
/
`;
template_atom_xyz = `! [x], [y], [z], [atom number], switch [x], [y], [z], [weight], switches [soc], [pp], [na]
4.365 0.000 -5.107 14 1 1 1 51194.00 11 1a
-2.183 3.779 1.703 14 1 1 1 51194.00 11 2a
-2.183 -3.779 -1.703 14 1 1 1 51194.00 11 3a
2.598 2.152 -3.891 8 1 1 1 29164.45 11 4a
0.565 3.326 0.486 8 1 1 1 29164.45 11 5a
-3.162 1.174 2.919 8 1 1 1 29164.45 11 6a
-3.162 -1.174 -2.919 8 1 1 1 29164.45 11 7a
0.565 -3.326 -0.486 8 1 1 1 29164.45 11 8a
2.598 -2.152 3.891 8 1 1 1 29164.45 11 9a
-0.278 -8.041 -5.107 14 1 1 1 51194.00 11 10a
2.460 -4.262 1.703 14 1 1 1 51194.00 11 11a
2.460 4.262 -1.703 14 1 1 1 51194.00 11 12a
-2.045 -5.889 -3.891 8 1 1 1 29164.45 11 13a
-4.078 -4.715 0.486 8 1 1 1 29164.45 11 14a
1.480 -6.867 2.919 8 1 1 1 29164.45 11 15a
1.480 6.867 -2.919 8 1 1 1 29164.45 11 16a
-4.078 4.715 -0.486 8 1 1 1 29164.45 11 17a
-2.045 5.889 3.891 8 1 1 1 29164.45 11 18a
`;