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--- reading_procedures [2017/05/05 17:15]
krejcio created
+++ reading_procedures [2017/05/05 17:22]
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-At this moment there are three procedures that can read input files:
-== Fireball ==
-**read_FIREBALL_all(name = 'phi_' , geom='answer.bas', fermi=None, orbs = 'sp', pbc=(1,1), imaginary = False, cut_min=-15.0, cut_max=5.0, cut_at=-1, lvs = None, lower_atoms=[], lower_coefs=[])**
-This procedure reads geometry from //geom// -- '__answer.bas__'.
-It reads the The Fermi Level, eigen-energies and the LCAO coefficients from //name//+'__s.dat__',+'__px.dat__',+'__py.dat__',+'__pz.dat__'; in case of 'spd' orbitals also //name//+'__dxy.dat__',+'__dxz.dat__',+'__dyz.dat__',+'__dz2.dat__',+'__dx2y2.dat__'
-== GPAW ==
-**read_GPAW_all(name = 'OUTPUT.gpw', fermi = None, orbs = 'sp', pbc=(1,1), imaginary = False, cut_min=-15.0, cut_max=5.0, cut_at=-1, lower_atoms=[], lower_coefs=[] )**
-This procedure reads all needed informations (eigen-energies, LCAO coefficients, geometry, the Fermi Level) from the //name// (//GPAW// output) file.
-== FHI-AIMS ==
-**read_AIMS_all(name = 'KS_eigenvectors.band_1.kpt_1.out', geom='geometry.in', fermi=None, orbs = 'sp', pbc=(1,1), imaginary = False, cut_min=-15.0, cut_max=5.0, cut_at=-1, lower_atoms=[], lower_coefs=[])**
-This procedure reads geometry from //geom// -- '__geometry.in__'. BEWARE if the PP-AFM pre-calculations are done from a Hartree potential from //FHI-AIMS// and when the cube file DOESN'T have an origin at (0.0,0.0,0.0), then the atomic geometry written in __geometry.in__  differs by the AFM calculations by a shift that is written the cube origin (!!! the cube is in atomic units !!!).
-The eigen-energies (relative to the Fermi level) and the LCAO coefficient are read from the //name// file.
-//FHI-AIMS// is the only DFT code, which can serve as an input for PP-STM calculations for spin-polarized systems. An example how to take into account tunneling from orbitals from both spins:
-  eigEn1, coefs1, Ratin = RS.read_AIMS_all(name = 'KS_eigenvectors_up.band_1.kpt_1.out', geom='geometry.in',fermi=fermi, orbs = 'spd', pbc=(0,0),
-  					imaginary = False, cut_min=-15., cut_max=5., cut_at=-1,
-  					lower_atoms=[], lower_coefs=[])
-  eigEn2, coefs2, Ratin = RS.read_AIMS_all(name = 'KS_eigenvectors_dn.band_1.kpt_1.out', geom='geometry.in',fermi=fermi, orbs = 'spd', pbc=(0,0),
-  					imaginary = False, cut_min=-15., cut_max=5., cut_at=-1,
-  					lower_atoms=[], lower_coefs=[])
-  eigEn = np.concatenate((eigEn1, eigEn2), axis=0)
-  coefs = np.concatenate((coefs1, coefs2), axis=0)
-== Outputs: ==
-These procedures has three outputs: eigen-energies (one dimensional numpy array); LCAO coefficients (two dimensional numpy array); Atomic geometry coordinates (two dimensional numpy array).

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