Chimie Théorique » QMX

""" Default pseudopotential paths are defined here

"""

__docformat__ = 'reStructuredText'

defaultpseudopotentials = {'H':'ch_e9g4.pseudo', #  H

                           'Li':'Li_us_cc.pseudo', #  Li

                           'Be':'Be_us_cc.pseudo', #  Be

                           'B':'B_us_cc.pseudo', #  B

                           'C':'C_us_gga.pseudo', #  C

                           'N':'N_us.pseudo', #  N

                           'O':'co_gef_e13_gga.pseudo', #  O

                           'F':'F_pw91_us_7.3.4.pseudo', #  F

                           'Na':'Na_tm_lda_cc.pseudo', #  Na

                           'Mg':'mg_us_gga.pseudo', #  Mg

                           'Al':'Al_us_gga_org.pseudo', #  Al

                           'Si':'csi_e8ag4.pseudo', #  Si

                           'P':'P_us.pseudo', #  P

                           'S':'S_tm.pseudo', #  S

                           'Cl':'Cl_us_gga.pseudo', #  Cl

                           'K':'k_us_gga.pseudo', #  K

                           'Ca':'Ca_us_cc_pw91.pseudo', #  Ca

                           'Sc':'Sc_us_cc_pw91.pseudo', #  Sc

                           'Ti':'ti_us_gga.pseudo', #  Ti

                           'V':'V_us_pw91_13elec.pseudo', #  V

                           'Cr':'Cr_us_pw91_14elec.pseudo', #  Cr

                           'Mn':'Mn_us_gga.pseudo', #  Mn

                           'Fe':'Fe_us_gga_d2.1.8.pseudo', #  Fe

                           'Co':'Co_us_gga.pseudo', #  Co

                           'Ni':'Ni_us_gga.pseudo', #  Ni

                           'Cu':'Cu_us_gga.pseudo', #  Cu

                           'Zn':'zn_us_gga.pseudo', #  Zn

                           'Ga':'ga_pw91_us_13elec.pseudo', #  Ga

                           'Ge':'ge_pw91_us_14elec.pseudo', #  Ge

                           'As':'as_pw91_us_15elec.pseudo', #  As

                           'Kr':'Kr_us_gga.pseudo', #  Kr

                           'Sr':'Sr_us_cc_pw91.pseudo', #  Sr

                           'Y':'Y_us_cc_pw91.pseudo', #  Y

                           'Zr':'Zr_us_gga.pseudo', #  Zr

                           'Nb':'Nb_us_pw91_13elec.pseudo', #  Nb

                           'Mo':'Mo_us.pseudo', #  Mo

                           'Ru':'Ru_us_gga.pseudo', #  Ru

                           'Rh':'Rh_us_gga_fl.pseudo', #  Rh

                           'Pd':'pd_us_gga.pseudo', #  Pd

                           'Ag':'ag_us.pseudo', #  Ag

                           'Cd':'Cd_us_gga.pseudo', #  Cd

                           'Sn':'sn_us_f.pseudo', #  Sn

                           'Sb':'sb_us_gga.pseudo', #  Sb

                           'Te':'te_tm.pseudo', #  Te

                           'Xe':'Xe_us_gga.pseudo', #  Xe

                           'Cs':'cs_tm_7el.pseudo', #  Cs

                           'Ba':'Ba_us_cc_pw91.pseudo', #  Ba

                           'La':'La_us_cc_pw91.pseudo', #  La

                           'Ta':'Ta_us_pw91_13elec.pseudo', #  Ta

                           'W':'W_us_pw91_6elec.pseudo', #  W

                           'Re':'re_us_gga_7elec.pseudo', #  Re

                           'Os':'os_us_gga_7elec_7.3.4.pseudo', #  Os

                           'Ir':'ir_us_gga_flocal.pseudo', #  Ir

                           'Pt':'pt_us_gga.pseudo', #  Pt

                           'Au':'Au_us_gga.pseudo', #  Au

                           'Bi':'Bi_us_gga.pseudo'}