dmc( # dmc parameters timestep=0.01, # dmc timestep (1/Ha) warmupsteps=50, # No. of MC steps before data is collected blocks=400, # No. of data blocks recorded in scalar.dat steps=5, # No. of steps per block nonlocalmoves=True # use Casula's T-moves ), # (retains variational principle for NLPP's) ], # return a list or object containing simulations return_list=False) #the project manager monitors all runs pm = ProjectManager() # give it the simulation objects pm.add_simulations(qsims.list()) # run all the simulations pm.run_project() # print out the total energy performed_runs = not settings.generate_only and not settings.status_only if performed_runs: # get the qmcpack analyzer object # it contains all of the statistically analyzed data from the run qa = qsims.qmc.load_analyzer_image() # get the local energy from dmc.dat le = qa.dmc[1].dmc.LocalEnergy # dmc series 1, dmc.dat, local energy # print the total energy for the 20 atom system print 'The DMC ground state energy for C20 is:' print ' {0} +/- {1} Ha'.format(le.mean, le.error)
dirscf = True, # use ram for speed job = gms_job, ) rhf = generate_gamess( path = myid+'/rhf', **rhf_inputs ) rhf_runs.append(rhf) # end for j # end for i # ======= main ====== if __name__=='__main__': from nexus import ProjectManager pm = ProjectManager() pm.add_simulations(rhf_runs) pm.run_project() data = [] for rhf in rhf_runs: ga = rhf.load_analyzer_image() hline = rhf.input.data.text.split("\n")[2] myx,myy,myz = map(float,hline.split()[-3:]) try: Etot = ga.energy["total"] except: Etot = 0 # if Hartree-Fock fails, then H is too close to C # end try data.append({ "x":myx, "z":myz,
kshift=(1, 1, 1), # grid centered at supercell L point pseudos=['Ge.pbe-kjpaw.UPF'], # PBE pseudopotential system=T_system # the interstitial system ) # link together the simulation cascade # current relax gets structure from previous if len(relaxations) > 0: # if it exists relax.depends(relaxations[-1], 'structure') #end if relaxations.append(relax) # add relax simulation to the list #end for # perform the simulations pm = ProjectManager() # start the project manager pm.add_simulations(relaxations) # give it the relax calculations pm.run_project() # run all the jobs # analyze the results performed_runs = not settings.generate_only and not settings.status_only if performed_runs: print print 'Relaxation results:' print '-------------------' print ' kgrid starting force max force # of cycles' for ik in range(len(supercell_kgrids)): kgrid = supercell_kgrids[ik] relax = relaxations[ik] pa = relax.load_analyzer_image() start_force = pa.tot_forces[0]
steps = 5, # No. of steps per block nonlocalmoves = True # use Casula's T-moves ), # (retains variational principle for NLPP's) ], # return a list or object containing simulations return_list = False ) #the project manager monitors all runs pm = ProjectManager() # give it the simulation objects pm.add_simulations(qsims.list()) # run all the simulations pm.run_project() # print out the total energy performed_runs = not settings.generate_only and not settings.status_only if performed_runs: # get the qmcpack analyzer object # it contains all of the statistically analyzed data from the run qa = qsims.qmc.load_analyzer_image() # get the local energy from dmc.dat le = qa.dmc[1].dmc.LocalEnergy # dmc series 1, dmc.dat, local energy # print the total energy for the 20 atom system
runtyp='energy', coord='unique', system=system, dirscf=True, # use ram for speed job=gms_job, ) rhf = generate_gamess(path=myid + '/rhf', **rhf_inputs) rhf_runs.append(rhf) # end for j # end for i # ======= main ====== if __name__ == '__main__': from nexus import ProjectManager pm = ProjectManager() pm.add_simulations(rhf_runs) pm.run_project() data = [] for rhf in rhf_runs: ga = rhf.load_analyzer_image() hline = rhf.input.data.text.split("\n")[2] myx, myy, myz = map(float, hline.split()[-3:]) try: Etot = ga.energy["total"] except: Etot = 0 # if Hartree-Fock fails, then H is too close to C # end try data.append({"x": myx, "z": myz, "E": Etot}) # end for
system = T_system # the interstitial system ) # link together the simulation cascade # current relax gets structure from previous if len(relaxations)>0: # if it exists relax.depends(relaxations[-1],'structure') #end if relaxations.append(relax) # add relax simulation to the list #end for # perform the simulations pm = ProjectManager() # start the project manager pm.add_simulations(relaxations) # give it the relax calculations pm.run_project() # run all the jobs # analyze the results performed_runs = not settings.generate_only and not settings.status_only if performed_runs: print print 'Relaxation results:' print '-------------------' print ' kgrid starting force max force # of cycles' for ik in range(len(supercell_kgrids)): kgrid = supercell_kgrids[ik] relax = relaxations[ik]