Changeset 4254 for trunk/GSASIIElem.py


Ignore:
Timestamp:
Jan 17, 2020 8:41:23 AM (21 months ago)
Author:
vondreele
Message:

more RMCProfile setup stuff added

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIElem.py

    r3786 r4254  
    157157    El['cmpb'] = Cmp5[6:]
    158158    return El
     159
     160def GetBVS(Pair,atSeq,Valences):
     161    Els = Pair.strip().split('-')
     162    iAt = atSeq.index(Els[0])
     163    jAt = atSeq.index(Els[1])
     164    iVal = Valences[iAt][0]
     165    if Els[1] in ['O','F','Cl']:
     166        iEls = ['O','F','Cl'].index(Els[1])
     167        if iVal in atmdata.BVScoeff:
     168            return atmdata.BVScoeff[iVal][iEls]
     169        else:
     170            return 0.0
     171    elif Els[1] in ['Br','I','S','Se','Te','N','P','As','H','D']:
     172        iEls = ['Br','I','S','Se','Te','N','P','As','H','D'].index(Els[1])
     173        if Els[0] in atmdata.BVSnotOFCl:
     174            return atmdata.BVSnotOFCl[Els[0]][iEls]
     175        else:
     176            return 0.0
     177    else:
     178        return 0.0
    159179   
    160180def CheckElement(El):
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