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Merge pull request #3628 from mcbennet/nxs_excitations
Nexus: Extend excitations to allow 'lowest' gap
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nexus/examples/qmcpack/rsqmc_misc/excited/vmc_excitation_alternatives.py
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| #! /usr/bin/env python3 | ||
|
|
||
| from nexus import settings,job,run_project | ||
| from nexus import generate_physical_system | ||
| from nexus import generate_pwscf | ||
| from nexus import generate_pw2qmcpack | ||
| from nexus import generate_qmcpack,vmc | ||
| from structure import * | ||
|
|
||
| ''' | ||
| This nexus example shows a variety of ways that excitations can be specified. | ||
| ''' | ||
|
|
||
| settings( | ||
| pseudo_dir = '../../pseudopotentials', | ||
| runs = './runs_excitation_alternatives' | ||
| status_only = 0, | ||
| generate_only = 0, | ||
| sleep = 3, | ||
| machine = 'ws16' | ||
| ) | ||
|
|
||
| #Input structure | ||
| dia = generate_physical_system( | ||
| units = 'A', | ||
| axes = [[ 1.785, 1.785, 0. ], | ||
| [ 0. , 1.785, 1.785], | ||
| [ 1.785, 0. , 1.785]], | ||
| elem = ['C','C'], | ||
| pos = [[ 0. , 0. , 0. ], | ||
| [ 0.8925, 0.8925, 0.8925]], | ||
| C = 4 | ||
| ) | ||
|
|
||
| kg = dia.structure.kgrid_from_kspacing(0.3) # Get SCF kmesh from k-spacing | ||
|
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||
| scf = generate_pwscf( | ||
| identifier = 'scf', | ||
| path = 'diamond/scf', | ||
| job = job(nodes=1,app='pw.x',hours=1), | ||
| input_type = 'generic', | ||
| calculation = 'scf', | ||
| nspin = 2, | ||
| input_dft = 'lda', | ||
| ecutwfc = 200, | ||
| conv_thr = 1e-8, | ||
| nosym = False, | ||
| wf_collect = False, | ||
| system = dia, | ||
| tot_magnetization = 0, | ||
| kgrid = kg, | ||
| kshift = (0,0,0), | ||
| pseudos = ['C.BFD.upf'], | ||
| ) | ||
|
|
||
| nscf = generate_pwscf( | ||
| identifier = 'nscf', | ||
| path = 'diamond/nscf', | ||
| job = job(nodes=1,app='pw.x',hours=1), | ||
| input_type = 'generic', | ||
| calculation = 'nscf', | ||
| input_dft = 'lda', | ||
| ecutwfc = 200, | ||
| nspin = 2, | ||
| conv_thr = 1e-8, | ||
| nosym = True, | ||
| wf_collect = True, | ||
| system = dia, | ||
| nbnd = 8, #a sensible nbnd value can be given | ||
| verbosity = 'high', #verbosity must be set to high | ||
| pseudos = ['C.BFD.upf'], | ||
| dependencies = (scf,'charge_density'), | ||
| ) | ||
|
|
||
| conv = generate_pw2qmcpack( | ||
| identifier = 'conv', | ||
| path = 'diamond/nscf', | ||
| job = job(cores=1,app='pw2qmcpack.x', hours = 1), | ||
| write_psir = False, | ||
| dependencies = (nscf,'orbitals'), | ||
| ) | ||
|
|
||
| opt = generate_qmcpack( | ||
| identifier = 'opt', | ||
| path = 'diamond/opt', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| system = dia, | ||
| pseudos = ['C.BFD.xml'], | ||
| twistnum = 0, | ||
| J2 = True, # Add a 2-body B-spline Jastrow | ||
| spin_polarized = True, | ||
| qmc = 'opt', # Do a wavefunction optimization | ||
| minmethod = 'oneshift', # Optimization algorithm (assumes energy minimization) | ||
| init_cycles = 4, # First 4 iterations allow large parameter changes | ||
| cycles = 10, # 8 subsequent iterations with smaller parameter changes | ||
| warmupsteps = 8, # First 8 steps are not recorded | ||
| blocks = 100, # Number of blocks to write in the .scalar.dat file | ||
| timestep = 0.4, # MC step size (nothing to do with time for VMC) | ||
| init_minwalkers = 0.01, # Smaller values -> bigger parameter change | ||
| minwalkers = 0.5, # | ||
| samples = 5000, # VMC samples per iteration | ||
| use_nonlocalpp_deriv = False, | ||
| dependencies = (conv,'orbitals'), | ||
| ) | ||
|
|
||
| ################################################################################ | ||
| ############ Ground State at Gamma ############################################# | ||
| ################################################################################ | ||
| qmc_ground = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_ground', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| twistnum = 0, | ||
| system = dia, | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| ################################################################################ | ||
| ############ Single Determinant Excitations #################################### | ||
| ################################################################################ | ||
|
|
||
| # In each of the following 4 examples, an optical excitation is performed in the up-channel | ||
| # corresponding to the homo-lumo gap at the gamma k-point. All 4 examples lead to the same | ||
| # excitation, but show the various ways that the excitation can be specfified | ||
|
|
||
| # up channel, gamma vb gamma cb | ||
| qmc_optical = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_up_g-vb-g-cb', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['up', 'gamma vb gamma cb'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| # up channel, band index | ||
| qmc_optical = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_up_band-index', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['up', '0 3 0 4'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| # up channel, energy index | ||
| qmc_optical = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_up_energy-index', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['up', '-4 +5'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| # up channel, lowest index | ||
| qmc_optical = generate_qmcpack( | ||
| skip_submit = 0, | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_up_lowest', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['up', 'lowest'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| ################################################################################ | ||
| ############ Triplet Excitations ############################################### | ||
| ################################################################################ | ||
|
|
||
| # In each of the following 2 examples, an optical excitation is performed for a triplet state | ||
| # corresponding to the homo-lumo gap at the gamma k-point. Both examples lead to the same | ||
| # excitation, but show the various ways that the excitation can be specfified | ||
|
|
||
| # triplet, energy index | ||
| qmc_optical = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_triplet_energy-index', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['triplet', '-4 +5'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| # triplet, lowest | ||
| qmc_optical = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_triplet_lowest', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['triplet', 'lowest'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| ################################################################################ | ||
| ############ Singlet Excitations ############################################### | ||
| ################################################################################ | ||
|
|
||
| # In each of the following 2 examples, an optical excitation is performed for a singlet state | ||
| # corresponding to the homo-lumo gap at the gamma k-point. Both examples lead to the same | ||
| # excitation, but show the various ways that the excitation can be specfified | ||
|
|
||
| # singlet, energy index | ||
| qmc_optical = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_singlet_energy-index', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['singlet', '-4 +5'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
|
||
| # singlet, lowest | ||
| qmc_optical = generate_qmcpack( | ||
| det_format = 'old', | ||
| identifier = 'vmc', | ||
| path = 'diamond/vmc_optical_singlet_lowest', | ||
| job = job(cores=16,threads=16,app='qmcpack', hours = 1), | ||
| input_type = 'basic', | ||
| spin_polarized = True, | ||
| system = dia, | ||
| twistnum = 0, | ||
| excitation = ['singlet', 'lowest'], | ||
| pseudos = ['C.BFD.xml'], | ||
| jastrows = [], | ||
| calculations = [ | ||
| vmc( | ||
| warmupsteps = 20, | ||
| blocks = 2400, | ||
| steps = 25, | ||
| substeps = 2, | ||
| timestep = .4, | ||
| ) | ||
| ], | ||
| dependencies = [(conv,'orbitals'), | ||
| (opt,'jastrow')], | ||
| ) | ||
|
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||
| run_project() |
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