def prepareForceFields( store = True, storeXsf = False, autogeom = False, FFparams=None ):
newEl = False
newLJ = False
head = None
# --- try to load FFel or compute it from LOCPOT.xsf
if ( os.path.isfile('FFel_x.xsf') ):
print " FFel_x.xsf found "
FFel, lvecEl, nDim, head = GU.loadVecField('FFel', FFel)
lvec2params( lvecEl )
else:
print "FFel_x.xsf not found "
if ( xsfLJ and os.path.isfile('LOCPOT.xsf') ):
print " LOCPOT.xsf found "
V, lvecEl, nDim, head = GU.loadXSF('LOCPOT.xsf')
lvec2params( lvecEl )
FFel_x,FFel_y,FFel_z = libFFTfin.potential2forces( V, lvecEl, nDim, sigma = 1.0 )
FFel = GU.packVecGrid( FFel_x,FFel_y,FFel_z )
del FFel_x,FFel_y,FFel_z
GU.saveVecFieldXsf( 'FFel', FF, lvecEl, head = head )
else:
print " LOCPOT.xsf not found "
newEl = True
# --- try to load FFLJ
if ( os.path.isfile('FFLJ_x.xsf') ):
print " FFLJ_x.xsf found "
FFLJ, lvecLJ, nDim, head = GU.loadVecFieldXsf( 'FFLJ' )
lvec2params( lvecLJ )
else:
newLJ = True
# --- compute Forcefield by atom-wise interactions
if ( newEl or newEl ):
atoms = basUtils.loadAtoms('geom.bas', elements.ELEMENT_DICT )
iZs,Rs,Qs = parseAtoms( atoms, autogeom = autogeom, PBC = params['PBC'] )
lvec = params2lvec( )
if head is None:
head = GU.XSF_HEAD_DEFAULT
if newLJ:
FFLJ = computeLJ ( Rs, iZs, FFparams=FFparams )
GU.saveVecFieldXsf( 'FFLJ', FF, lvecEl, head = head )
if newEl:
FFel = computeCoulomb( Rs, Qs, FFel )
GU.saveVecFieldXsf( 'FFel', FF, lvecEl, head = head )
return FFLJ, FFel
sigma = 1.0 # [ Angstroem ]
print " >> OVEWRITING SETTINGS by params.ini "
PPU.loadParams('params.ini')
print " ========= get electrostatic forcefiled from hartree "
# TODO with time implement reading a hartree potential generated by different software
print " loading Hartree potential from disk "
if (options.input == 'vasp.locpot.xsf'):
V, lvec, nDim, head = GU.loadXSF(finput)
elif (options.input == 'aims.cube'):
V, lvec, nDim, head = GU.loadCUBE(finput)
print " computing convolution with tip by FFT "
Fel_x, Fel_y, Fel_z = LFF.potential2forces(V, lvec, nDim, sigma=1.0)
print " saving electrostatic forcefiled "
GU.saveXSF('FFel_x.xsf', Fel_x, lvec, head)
GU.saveXSF('FFel_y.xsf', Fel_y, lvec, head)
GU.saveXSF('FFel_z.xsf', Fel_z, lvec, head)
del Fel_x, Fel_y, Fel_z, V
print " ========= get lenard jones potential "
PPU.params['gridA'] = lvec[1, :].copy()
PPU.params['gridB'] = lvec[2, :].copy()
PPU.params['gridC'] = lvec[3, :].copy()
PPU.params['gridN'] = nDim.copy()
