def FBGradDens(self):
if 'KxShift' in self.Configs:
self.Data['gradRho_fb_nxt'] = chimera.fb_grad_env(
self.Data['gradRho_fb_nxt'], self.Data['Rho_fb'],
*self.Args['FBDiff'])
else:
self.Data['gradRho_fb_nxt'] = chimera.fb_grad(
self.Data['gradRho_fb_nxt'], self.Data['Rho_fb'],
*self.Args['FBDiff'])
def FBGrad(self):
if 'KxShift' in self.Configs:
self.Data['vec_fb'] = chimera.fb_grad_env(self.Data['vec_fb'],
self.Data['scl_fb'],
*self.Args['FBDiff'])
else:
self.Data['vec_fb'] = chimera.fb_grad(self.Data['vec_fb'],
self.Data['scl_fb'],
*self.Args['FBDiff'])
def FBGrad(self):
"""
Calculate the gradient of 'scl_fb' and write it into 'vec_fb'
Comments
--------
wrapper for the OMP-vectorized Fortran subroutines
"""
if 'KxShift' in self.Args:
self.Data['vec_fb'] = chimera.fb_grad_env(self.Data['vec_fb'],\
self.Data['scl_fb'],*self.Args['FBDiff'])
else:
self.Data['vec_fb'] = chimera.fb_grad(self.Data['vec_fb'],\
self.Data['scl_fb'],*self.Args['FBDiff'])
def FBGradDens(self):
"""
Calculate the gradient of 'Rho_fb' and write it into 'gradRho_fb_nxt'
Comments
--------
wrapper for the OMP-vectorized Fortran subroutines
"""
if 'KxShift' in self.Args:
self.Data['gradRho_fb_nxt'] = chimera.fb_grad_env(\
self.Data['gradRho_fb_nxt'],self.Data['Rho_fb'],\
*self.Args['FBDiff'])
else:
self.Data['gradRho_fb_nxt'] = chimera.fb_grad(\
self.Data['gradRho_fb_nxt'],self.Data['Rho_fb'],\
*self.Args['FBDiff'])