V*=27.211396132
else:
sys.exit("ERROR!!! Unknown format of the input file\n\n"+HELP_MSG)
rho = None
sigma = options.sigma if ( options.sigma > 0.0) else PPU.params['sigma']
multipole = None
if (options.tip.endswith(".xsf") or options.tip.endswith(".cube") ) :
rho, lvec_tip, nDim_tip, tiphead = GU.loadXSF(options.tip) if (options.tip.endswith(".xsf")) else GU.loadCUBE(options.tip)
if (nDim_tip != nDim):
sys.exit("Error: Input file for tip charge density has been specified, but the dimensions are incompatible with the Hartree potential file!")
else:
multipole = {options.tip:1.0} if ( options.tip in {'s','px','py','pz','dx2','dy2','dz2','dxy','dxz','dyz'} ) else {PPU.params['tip']:1.0}
print " computing convolution with tip by FFT "
Fel_x,Fel_y,Fel_z = fFFT.potential2forces(V, lvec, nDim, rho=rho, sigma = sigma, multipole = multipole); del rho, multipole;
FFel = GU.packVecGrid(Fel_x,Fel_y,Fel_z); del Fel_x,Fel_y,Fel_z;
print " saving electrostatic forcefield "
GU.save_vec_field("FFel",FFel,lvec,data_format=data_format); del FFel;
tip_base = options.tip_base if ( options.tip_base is not 'None') else PPU.params["tip_base"][0]
if ((tip_base != 'None') and (tip_base != None)):
print " CALCULATING z-force-field for tip_base mono-/multipole "
print " chosen tip_base multipole: ", tip_base
print " computing convolution with tip_base by FFT "
rho = None
Fel_x,Fel_y,Fel_z = fFFT.potential2forces(V, lvec, nDim, rho=rho, sigma = sigma, multipole = {tip_base:1.0} ); del rho;
#FFel = GU.packVecGrid(Fel_x,Fel_y,Fel_z)
print " saving z-electrostatic forcefield of the tip_base"
print "Electrostatic Field from xyzq file"
multipole = {
options.tip: 1.0
} if (options.tip in {
's', 'px', 'py', 'pz', 'dx2', 'dy2', 'dz2', 'dxy', 'dxz', 'dyz'
}) else {
PPU.params['tip']: 1.0
}
sigma = options.sigma if (options.sigma > 0.0) else PPU.params['sigma']
print "DEBUG: multipole, sigma", multipole, sigma
Vpot = options.energy if (multipole == {'s': 1.0}) else True
print "DEBUG: Vpot", Vpot
FFel, Vel = PPH.computeCoulomb(Rs, Qs, FFel=None, Vpot=Vpot)
if (multipole != {'s': 1.0}):
print " computing convolution with tip by FFT "
Fel_x, Fel_y, Fel_z = fFFT.potential2forces(Vel,
lvec,
PPU.params['gridN'][::-1],
rho=None,
sigma=sigma,
multipole=multipole)
del multipole
FFel = GU.packVecGrid(Fel_x, Fel_y, Fel_z)
del Fel_x, Fel_y, Fel_z
print "--- Save ---"
GU.save_vec_field('FFel', FFel, lvec, data_format=data_format)
if options.energy:
Vmax = 10.0
Vel[Vel > Vmax] = Vmax
GU.save_scal_field('Vel', Vel, lvec, data_format=data_format)
# TODO with time implement reading a hartree potential generated by different software
print " loading Hartree potential from disk "
if(options.input.lower().endswith(".xsf") ):
print "Use loadXSF"
V, lvec, nDim, head = GU.loadXSF(options.input)
elif(options.input.lower().endswith(".cube") ):
print "Use loadCUBE"
V, lvec, nDim, head = GU.loadCUBE(options.input)
V*=27.211396132
else:
sys.exit("ERROR!!! Unknown format of the input file\n\n"+HELP_MSG)
rho = None
multipole = None
if options.tip in {'s','px','py','pz','dx2','dy2','dz2','dxy','dxz','dyz'}:
rho = None
multipole={options.tip:1.0}
elif options.tip.endswith(".xsf"):
rho, lvec_tip, nDim_tip, tiphead = GU.loadXSF(options.tip)
if any(nDim_tip != nDim):
sys.exit("Error: Input file for tip charge density has been specified, but the dimensions are incompatible with the Hartree potential file!")
print " computing convolution with tip by FFT "
Fel_x,Fel_y,Fel_z = fFFT.potential2forces(V, lvec, nDim, rho=rho, sigma = options.sigma, multipole = multipole)
FFel = GU.packVecGrid(Fel_x,Fel_y,Fel_z)
print " saving electrostatic forcefiled "
GU.save_vec_field("FFel",FFel,lvec,format=format)
del Fel_x,Fel_y,Fel_z,V, FFel;