Python AtompawMaster示例

示例#1

from pyatompaw import AtompawMaster

# Atom definition
atom = AtompawMaster('26-Fe')

atom.launcher.set_executable(executable)

atom.Atom_name = 'Fe'
atom.Z = 26

rpaw = 2.12  # a.u.
rshape = 1.81

rs = 2.01
rp = 1.81
rd = 2.01

rmax = 10.0  # a.u.
rmatch = rpaw

# Keywords
atom.XC_functional = 'GGA-PBE'

atom.rel_keyword = 'scalarrelativistic'
atom.grid_keyword = 'loggrid', 2001, rmax, rmatch
atom.logderivrange = 'logderivrange', -10., 10., 2001

atom.projector_keyword = 'custom'

atom.ps_scheme = 'RRKJ'
#atom.ps_scheme          = 'bloechlps'

示例#2

文件： Fe.py 项目： GkAntonius/pyatompaw

from pyatompaw import AtompawMaster

# Atom definition
atom = AtompawMaster('26-Fe')

atom.launcher.set_executable(executable)

atom.Atom_name = 'Fe'
atom.Z = 26

rpaw   = 2.12 # a.u.
rshape = 1.81

rs = 2.01
rp = 1.81
rd = 2.01


rmax   = 10.0 # a.u.
rmatch = rpaw 

# Keywords
atom.XC_functional      = 'GGA-PBE'

atom.rel_keyword        = 'scalarrelativistic'
atom.grid_keyword       = 'loggrid', 2001, rmax, rmatch
atom.logderivrange      = 'logderivrange', -10., 10., 2001

atom.projector_keyword  = 'custom'

atom.ps_scheme          = 'RRKJ'

示例#3

文件： Si.py 项目： GkAntonius/pyatompaw

from pyatompaw import AtompawMaster

# Atom definition
atom = AtompawMaster('14-Si')
atom.Atom_name = 'Si'
atom.Z = 14

# Keywords
atom.XC_functional = 'LDA-PW'
atom.projector_keyword = 'custom'
atom.logderivrange = 'logderivrange', -6, 10, 2001
atom.ps_scheme = 'rrjk'
atom.ortho_scheme = 'gramschmidtortho'
atom.Vloc_scheme = 'trouillermartins'
atom.lloc = 2
atom.Eloc = 0.5
atom.output_format = 'abinit'

# Atom configuration
atom.nmax = [3, 3, 0, 0, 0, 0]  # Maximum occupied orbitals: 3s 3p
atom.occ = [(3,1,2)]  # 3p has partiall occ: 2
atom.lmax = 2
atom.rpaw = 1.6

# Projectors for valence states
atom.add_valence(n=3, l=0, rc=atom.rpaw)
atom.add_valence(n=3, l=1, rc=atom.rpaw)

# Additional projectors
atom.add_proj(l=0, Eref=12.0, rc=atom.rpaw)
atom.add_proj(l=1, Eref=12.0, rc=atom.rpaw)

示例#4

from pyatompaw import AtompawMaster

# Atom definition
atom = AtompawMaster('34-Se')
atom.Atom_name = 'Se'
atom.Z = 34

# Keywords
atom.XC_functional = 'LDA-PW'
atom.rel_keyword = 'scalarrelativistic'
atom.grid_keyword = 'loggrid', 2001, 80.0, 2.4
atom.logderivrange = 'logderivrange', -10, 35, 201
atom.projector_keyword = 'custom'
atom.ps_scheme = 'bloechlps'
atom.ortho_scheme = 'gramschmidtortho'
atom.shapefunction = 'besselshape'
atom.Vloc_scheme = 'bessel'
atom.output_format = 'abinit'
atom.comp_in_XC_keyword = ''

# Atom configuration
atom.nmax = [4, 4, 3, 0, 0, 0]
atom.occ = [(4, 1, 4)]
atom.lmax = 2
atom.rpaw = 2.1

# Projectors for valence states
atom.add_valence(n=3, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=1, rc=atom.rpaw)
atom.add_valence(n=3, l=2, rc=atom.rpaw)

示例#5

文件： Se.py 项目： GkAntonius/pyatompaw

from pyatompaw import AtompawMaster

# Atom definition
atom = AtompawMaster('34-Se')
atom.Atom_name = 'Se'
atom.Z = 34

# Keywords
atom.XC_functional = 'LDA-PW'
atom.rel_keyword = 'scalarrelativistic'
atom.grid_keyword = 'loggrid', 2001, 80.0, 2.4
atom.logderivrange = 'logderivrange', -10, 35, 201
atom.projector_keyword = 'custom'
atom.ps_scheme = 'bloechlps'
atom.ortho_scheme = 'gramschmidtortho'
atom.shapefunction = 'besselshape'
atom.Vloc_scheme = 'bessel'
atom.output_format = 'abinit'
atom.comp_in_XC_keyword = ''

# Atom configuration
atom.nmax = [4, 4, 3, 0, 0, 0]
atom.occ = [(4,1,4)]
atom.lmax = 2
atom.rpaw = 2.1

# Projectors for valence states
atom.add_valence(n=3, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=1, rc=atom.rpaw)
atom.add_valence(n=3, l=2, rc=atom.rpaw)