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Pcelementhardness #479

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Merged
RagnarB83 merged 2 commits into from
Dec 4, 2025
Merged

Pcelementhardness #479

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712a170
Refactor pcharge file creation to include element specific hardness
TalkingBadger Dec 4, 2025
27b9be0
Added comment explaining change
TalkingBadger Dec 4, 2025
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13 changes: 9 additions & 4 deletions ash/interfaces/interface_xtb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -81,7 +81,8 @@ def __init__(self, xtbdir=None, xtbmethod='GFN1', runmode='inputfile', numcores=
self.theorytype="QM"
self.analytic_hessian=False

# Hardness of pointcharge. GAM factor. Big number means PC behaviour
# Hardness of pointcharge. GAM factor. Big number means PC behaviour.
# If hardness is set to 'elements', xtb's element-specific hardness is used (see https://xtb-docs.readthedocs.io/en/latest/pcem.html).
self.hardness=hardness_PC

# Accuracy (0.1 it quite tight)
Expand Down Expand Up @@ -448,7 +449,11 @@ def run(self, current_coords=None, current_MM_coords=None, MMcharges=None, qm_el
print("...")
# Create pcharge file if PC
if PC:
create_xtb_pcfile_general(current_MM_coords, MMcharges, hardness=self.hardness)
if self.hardness == 'elements':
hardness = mm_elems
else:
hardness = [self.hardness] * len(MMcharges)
create_xtb_pcfile_general(current_MM_coords, MMcharges, hardness=hardness)

# Run xTB (note: passing PC and Grad Booleans)
run_xtb_SP(self.xtbdir, self.xtbmethod, coordfile, charge, mult, printlevel=self.printlevel, PC=PC, solvent=self.solvent,
Expand Down Expand Up @@ -963,8 +968,8 @@ def create_xtb_pcfile_general(coords,pchargelist,hardness=1000):
#https://xtb-docs.readthedocs.io/en/latest/pcem.html
with open('pcharge', 'w') as pcfile:
pcfile.write(str(len(pchargelist))+'\n')
for p,c in zip(pchargelist,coords):
line = "{} {} {} {} {}".format(p, c[0], c[1], c[2], hardness)
for p,c,h in zip(pchargelist,coords,hardness):
line = "{} {} {} {} {}".format(p, c[0], c[1], c[2], h)
pcfile.write(line+'\n')


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