Révision 16 ase/calculators/qmx.py
| qmx.py (revision 16) | ||
|---|---|---|
| 30 | 30 |
self.print_forces = print_forces |
| 31 | 31 |
|
| 32 | 32 |
def get_energy_subsystem(self, path, calculator, atoms, force_consistent): |
| 33 |
# writing output |
|
| 34 |
line = "running energy in: " + path + "\n" |
|
| 35 |
sys.stderr.write(line) |
|
| 33 | 36 |
# go to directory and calculate energies |
| 34 |
print "running energy in: ", path |
|
| 35 | 37 |
os.chdir(path) |
| 36 | 38 |
atoms.set_calculator(calculator) |
| 37 | 39 |
energy = atoms.get_potential_energy() |
| 40 |
# return path and result |
|
| 38 | 41 |
os.chdir("..")
|
| 39 | 42 |
return energy |
| 40 | 43 |
|
| 41 | 44 |
def get_forces_subsystem(self, path, calculator, atoms): |
| 45 |
# writing output |
|
| 46 |
line = "running forces in: " + path + "\n" |
|
| 47 |
sys.stderr.write(line) |
|
| 42 | 48 |
# go to directory and calculate forces |
| 43 |
print "running forces in: ", path |
|
| 44 | 49 |
os.chdir(path) |
| 45 | 50 |
atoms.set_calculator(calculator) |
| 46 | 51 |
forces = atoms.get_forces() |
| 52 |
# return path and result |
|
| 47 | 53 |
os.chdir("..")
|
| 48 | 54 |
return forces |
| 49 | 55 |
|
| ... | ... | |
| 55 | 61 |
# calculate energies |
| 56 | 62 |
energy = e_sys_lo - e_cl_lo + e_cl_hi |
| 57 | 63 |
# print energies |
| 58 |
print "%20s = %15s - %15s + %15s" %("E(C:S)", "E(S-MM)", "E(C-MM)", "E(C-QM)")
|
|
| 64 |
print "%20s = %15s - %15s + %15s" %("E(C:S)", "E(S,LL)", "E(C,LL)", "E(C,HL)")
|
|
| 59 | 65 |
print "%20f = %15f - %15f + %15f" %(energy, e_sys_lo, e_cl_lo, e_cl_hi) |
| 60 | 66 |
# set energies and return |
| 61 | 67 |
if force_consistent: |
| ... | ... | |
| 145 | 151 |
|
| 146 | 152 |
|
| 147 | 153 |
return f_sys_lo |
| 154 |
|
|
| 155 |
def get_stress(self, atoms): |
|
| 156 |
return None |
|
Formats disponibles : Unified diff