MD-SCF

class MdScfForce(all_info, nx, ny, nz, comp)

The constructor of an object of MD-SCF force.

Parameters:
  • all_info (AllInfo) – The system information.
  • nx (int) – The number of grid in x direction.
  • ny (int) – The number of grid in y direction.
  • nz (int) – The number of grid in z direction.
  • comp (float) – The compressibility.
setParams(string type1, string type2, float chi)

specifies the MD-SCF interaction parameters by pair types with type1, type2, chi parameter.

setNewVersion(bool switch)

switches the function of newly developed method of implementation.

Example:

scf = galamost.MdScfForce(all_info, 22, 22, 22, 0.100)
scf.setParams('N', 'N',0.000)
scf.setParams('N', 'P',-1.500)
scf.setParams('P', 'P',0.000)
scf.setPeriodScf(1,300)
# sets parameters by computing period of density field, updating period of density field.
scf.setNewVersion(True)
# switches to newly developed version.
app.add(scf)
# adds this object to the application.