WIP: ENH: Pressure #16
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* gruneisen | (re-)enable dumping grueneisen parameters on grid * extract_forceconstants | compute compliances, compressibility, bulk modulus - dump compliances to file * compliances | attach to fc and create in %generate * gruneisen_tensors | split out computation of Grueneisen tensors * gruneisen | implement grueneisen tensors, right now without symmetry * gruneisen | implement actual gruneisen tensors, with symmetry * fix | compliances / bulk modulus * phonon_dispersions | store unit cell volume in hdf5 file * extract_forceconstants | fix output for all-electron energies * pressure | add pressure statistics and purely harmonic contribution * pressure | add quasiharmonic/thirdorder term * pressure | symmetrize, outsource write functions * mdsim | use pressure statistics including std. error, remove that from extract_forceconstants * extract_forceconstants | new naming scheme - outfile.new_ucposcar --> outfile.ucposcar.new_refpos for 1. order optimization * solve FC | consecutively fit 1., 2., 3., 4. order - then 1. order is average (symmetrized) force * pressure | compute stress and pressure from force constants - use for relaxation * maint | write 95% error interval (1.96*stderr) * maint | force errors in extract_forceconstants and slight refactoring * pressure | implement (proper) 2nd order (!) and 4th order * maint | remove unused variables, reduce warnings * fix - I don't understand everything * possibly reconcile 38930be and 9072f3e
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Several developments related to pressure:
gruneisen | (re-)enable dumping grueneisen parameters on grid
extract_forceconstants | compute compliances, compressibility, bulk modulus
compliances | attach to fc and create in %generate
gruneisen_tensors | split out computation of Grueneisen tensors
gruneisen | implement grueneisen tensors, right now without symmetry
gruneisen | implement actual gruneisen tensors, with symmetry
fix | compliances / bulk modulus
phonon_dispersions | store unit cell volume in hdf5 file
extract_forceconstants | fix output for all-electron energies
pressure | add pressure statistics and purely harmonic contribution
pressure | add quasiharmonic/thirdorder term
pressure | symmetrize, outsource write functions
mdsim | use pressure statistics including std. error, remove that from extract_forceconstants
extract_forceconstants | new naming scheme
maint | write 95% error interval (1.96*stderr)
maint | force errors in extract_forceconstants and slight refactoring
pressure | implement (proper) 2nd order (!) and 4th order
maint | remove unused variables, reduce warnings
fix