From 22063bed6306562987fc898a04e71f8b6e640b93 Mon Sep 17 00:00:00 2001 From: Julien Bouquiaux Date: Tue, 4 May 2021 18:52:10 +0200 Subject: [PATCH 01/33] lumi_works.py update[C --- abipy/flowtk/lumi_works.py | 292 +++++++++++++++++++++++++++---------- 1 file changed, 214 insertions(+), 78 deletions(-) diff --git a/abipy/flowtk/lumi_works.py b/abipy/flowtk/lumi_works.py index a4c231921..f678c0173 100644 --- a/abipy/flowtk/lumi_works.py +++ b/abipy/flowtk/lumi_works.py @@ -10,20 +10,21 @@ class LumiWork(Work): Client code is responsible for the preparation of the supercell and of the GS SCF input files with the fixed electronic occupations associated to the two configurations. - By default, the work computes four total energies corresponding to the Ag, Ag*, Ae*, Ae configurations. - Optionally, one can activate the computation of four electronic band structures - and phonons for Ag and Ae. See docstring of from_scf_inputs for further info. + By default, the work computes the two relaxed structures and the four total energies + corresponding to the Ag, Ag*, Ae*, Ae configurations. Optionally, one can activate the computation of + four electronic band structures. See docstring of from_scf_inputs for further info. """ @classmethod - def from_scf_inputs(cls, gs_scf_inp, exc_scf_inp, relax_kwargs, ndivsm=0, nb_extra=10, - tolwfr=1e-20, ngqpt=None, manager=None): + def from_scf_inputs(cls, gs_scf_inp, ex_scf_inp, relax_kwargs_gs, relax_kwargs_ex, ndivsm=0, nb_extra=10, tolwfr=1e-12, four_points=True, manager=None): """ Args: gs_scf_inp: |AbinitInput| representing a GS SCF run for the ground-state. - exc_scf_inp: |AbinitInput| representing a GS SCF run for the excited-state. - relax_kwargs: Dictonary with input variables to be added to gs_scf_inp and exc_scf_inp. - when generating input files for structural relaxations. + ex_scf_inp: |AbinitInput| representing a GS SCF run for the excited-state. + relax_kwargs_gs: Dictonary with input variables to be added to gs_scf_inp + when generating input files for ground state structural relaxations. + relax_kwargs_ex: Dictonary with input variables to be added to ex_scf_inp + when generating input files for excited state structural relaxations. ndivsm: Activates the computation of band structure if different from zero. if > 0, it's the number of divisions for the smallest segment of the path (Abinit variable). if < 0, it's interpreted as the pymatgen `line_density` parameter in which the number of points @@ -31,81 +32,64 @@ def from_scf_inputs(cls, gs_scf_inp, exc_scf_inp, relax_kwargs, ndivsm=0, nb_ext This option is the recommended one if the k-path contains two high symmetry k-points that are very close as ndivsm > 0 may produce a very large number of wavevectors. nb_extra: Number of extra bands added to the input nband when computing band structures (ndivsm != 0). - tolwfr: Tolerance on the residuals used for the NSCF band structure calculations. - ngqpt: If not None, activates computation of phonons with DFPT using this q-mesh. - Usually Gamma-only that is ngqpt = [1, 1, 1]. - manager: |TaskManager| of the work. If None, the manager is initialized from the config file. + tolwfr: Tolerance of the residuals used for the NSCF band structure calculations. + four_points : if True, compute the two relaxations and the four points energies. + If false, only the two relaxations. + manager: |TaskManager| of the task. If None, the manager is initialized from the config file. """ new = cls(manager=manager) # Templates for GS SCF calculations. new.gs_scf_inp = gs_scf_inp - new.exc_scf_inp = exc_scf_inp + new.ex_scf_inp = ex_scf_inp # Save paramenters for the generation of input files at runtime. - new.relax_kwargs = relax_kwargs + new.relax_kwargs_gs = relax_kwargs_gs + new.relax_kwargs_ex = relax_kwargs_ex + + new.four_points = four_points new.ndivsm = int(ndivsm) new.tolwfr = tolwfr new.nb_extra = int(nb_extra) - new.ngqpt = ngqpt # Relaxation for the Ag configuration. - new.gs_relax_task = new.register_relax_task(gs_scf_inp.new_with_vars(relax_kwargs)) - - if new.ngqpt is not None: - # Make sure we have the WFK file if we are gonna compute phonons. - new.gs_relax_task.input["prtwf"] = 1 + new.gs_relax_task = new.register_relax_task(gs_scf_inp.new_with_vars(relax_kwargs_gs)) # Internal counter used in on_all_ok to drive the differ steps of the calculations. new.iteration_step = 0 - # JSON-compatible dictionary storing the most important results of the Work. - # Results will be stored in the `lumi.json` file in the outdata directory of the Work + # JSON-compatible dictionary storing the most important results of the Work. (relaxations and 4 pts results + # are separated) + # Results will be stored in the `lumi_4pts.json` or 'lumi_relax.json file in the outdata directory of the Work # so that one can easily implement additional post-processing tools. - new.json_data = {} + new.json_data_4pts = {} + new.json_data_relax = {} return new def on_all_ok(self): """ - This method is called when all the tasks in the work have reached S_OK. + This method is called when all the works in the flow have reached S_OK. This is the section in which we implement most of the workflow logic at runtime. since we need to generate input files with relaxed structures. """ + # Get Ag relaxed structure + with self.gs_relax_task.open_gsr() as gsr: + ag_relaxed_structure = gsr.structure if self.iteration_step == 0: print("in iteration step 0") self.iteration_step += 1 - # Get Ag relaxed structure and energy. - with self.gs_relax_task.open_gsr() as gsr: - ag_relaxed_structure = gsr.structure - self.json_data["Ag_energy_ev"] = float(gsr.energy) - self.json_data["Ag_gsr_filepath"] = gsr.filepath - - # Build GS SCF input for the Ag* configuration: - # use same structure as Ag but with excited occupation factors. - exc_scf_inp = self.exc_scf_inp.new_with_structure(ag_relaxed_structure) - self.agstar_scf_task = self.register_scf_task(exc_scf_inp) - - if self.ndivsm != 0: - # Compute band structure for Ag* configuration. - self.agstar_scf_task.add_ebands_task_to_work(self, ndivsm=self.ndivsm, - tolwfr=self.tolwfr, nb_extra=self.nb_extra) - - #if self.ngqpt is not None: - # Create new work to compute phonons for Ag configuration. - # TODO: Make sure we can connect DFPT with RelaxTask. - # self.ae_scf_task["prtwf"] = 1 - # ph_work = PhononWork.from_scf_task(scf_task, self.ngqpt, is_ngqpt=True, tolerance=None, with_becs=True, - # ddk_tolerance=None, manager=None) - # self.flow.register_work(ph_work) - # Save location of final DDB file in json_data. - # self.json_data["Ag_ddb_filepath"] = ph_work.outdir.path_in("out_DDB") - # Relax geometry with excited configuration starting from Ag*. - self.agstar_relax_task = self.register_relax_task(exc_scf_inp.new_with_vars(self.relax_kwargs)) + relax_ex_inp=self.ex_scf_inp.new_with_vars(self.relax_kwargs_ex) + relax_ex_inp_2 = relax_ex_inp.new_with_structure(ag_relaxed_structure) + self.ex_relax_task = self.register_relax_task(relax_ex_inp_2) + + # if only the two relaxation, go to results writing step directly + if self.four_points==False: + self.iteration_step = 2 return self.postpone_on_all_ok() @@ -113,49 +97,201 @@ def on_all_ok(self): print("in iteration step 1") self.iteration_step += 1 - # Get Ag* total energy. - with self.agstar_scf_task.open_gsr() as gsr: - self.json_data["Agstar_energy_ev"] = float(gsr.energy) - self.json_data["Agstar_gsr_filepath"] = gsr.filepath + ##### SCF task for each configuration and optionnaly their electronic band structures #### + + # Build GS SCF input for the Ag configuration: + # use same structure as Ag with ground occupation factors. + ag_scf_inp = self.gs_scf_inp.new_with_structure(ag_relaxed_structure) + self.ag_scf_task = self.register_scf_task(ag_scf_inp) - # Get Ae* relaxed structure and total energy. - with self.agstar_relax_task.open_gsr() as gsr: + # Build GS SCF input for the Ag* configuration: + # use same structure as Ag but with excited occupation factors. + agstar_scf_inp = self.ex_scf_inp.new_with_structure(ag_relaxed_structure) + self.agstar_scf_task = self.register_scf_task(agstar_scf_inp) + + # Get Aestar relaxed structure. + with self.ex_relax_task.open_gsr() as gsr: aestar_relaxed_structure = gsr.structure - self.json_data["Aestar_energy_ev"] = float(gsr.energy) - self.json_data["Aestar_gsr_filepath"] = gsr.filepath - # Build GS SCF input for the Ae configuration: - # same structure as Ae* but with gs occupation factors. + # Build ex SCF input for the Aestar configuration: + # use same structure as Aestar with excited occupation factors. + aestar_scf_inp = self.ex_scf_inp.new_with_structure(aestar_relaxed_structure) + self.aestar_scf_task = self.register_scf_task(aestar_scf_inp) + + # Build GS SCF task for the Ae configuration: + # use same structure as Aestar but with ground occupation factors. ae_scf_inp = self.gs_scf_inp.new_with_structure(aestar_relaxed_structure) self.ae_scf_task = self.register_scf_task(ae_scf_inp) + if self.ndivsm != 0: + # Compute band structure for Ag configuration. + self.ag_scf_task.add_ebands_task_to_work(self, ndivsm=self.ndivsm, + tolwfr=self.tolwfr, nb_extra=self.nb_extra) + + # Compute band structure for Agstar configuration. + self.agstar_scf_task.add_ebands_task_to_work(self, ndivsm=self.ndivsm, + tolwfr=self.tolwfr, nb_extra=self.nb_extra) + + # Compute band structure for aestar configuration. + self.aestar_scf_task.add_ebands_task_to_work(self, ndivsm=self.ndivsm, + tolwfr=self.tolwfr, nb_extra=self.nb_extra) + # Compute band structure for Ae configuration. self.ae_scf_task.add_ebands_task_to_work(self, ndivsm=self.ndivsm, - tolwfr=self.tolwfr, nb_extra=self.nb_extra) - - if self.ngqpt is not None: - # Create new work to compute phonons for the Ae configuration. Make sure prtwf == 1 - self.ae_scf_task.input["prtwf"] = 1 - ph_work = PhononWork.from_scf_task(self.ae_scf_task, self.ngqpt, is_ngqpt=True, - tolerance=None, with_becs=True, ddk_tolerance=None) - self.flow.register_work(ph_work) - # Save location of final DDB file in json_data. - self.json_data["Ae_ddb_filepath"] = ph_work.outdir.path_in("out_DDB") + tolwfr=self.tolwfr, nb_extra=self.nb_extra) return self.postpone_on_all_ok() elif self.iteration_step == 2: + print("in iteration step 2") self.iteration_step += 1 + ##### Writing the results in json files ##### - # Get Ag* total energy. - with self.ae_scf_task.open_gsr() as gsr: - ae_structure = gsr.structure - self.json_data["Ae_energy_ev"] = float(gsr.energy) - self.json_data["Ae_gsr_filepath"] = gsr.filepath + with self.gs_relax_task.open_gsr() as gsr: + self.json_data_relax["Ag_energy_ev"]=float(gsr.energy) + self.json_data_relax["gs_relax_filepath"]=gsr.filepath + + with self.ex_relax_task.open_gsr() as gsr: + self.json_data_relax["Aestar_energy_ev"]=float(gsr.energy) + self.json_data_relax["ex_relax_filepath"]=gsr.filepath + + self.write_json_in_outdir("lumi_relax.json", self.json_data_relax) + + if self.four_points == True: + # Get Ag total energy. + with self.ag_scf_task.open_gsr() as gsr: + self.json_data_4pts["Ag_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Ag_gsr_filepath"] = gsr.filepath + + # Get Agstar total energy. + with self.ex_relax_task.open_gsr() as gsr: + self.json_data_4pts["Agstar_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Agstar_gsr_filepath"] = gsr.filepath - # Write json file in the outdire of the work - self.write_json_in_outdir("lumi.json", self.json_data) + # Get Aestar total energy. + with self.aestar_scf_task.open_gsr() as gsr: + self.json_data_4pts["Aestar_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Aestar_gsr_filepath"] = gsr.filepath + + # Get Aestar total energy. + with self.ae_scf_task.open_gsr() as gsr: + self.json_data_4pts["Ae_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Ae_gsr_filepath"] = gsr.filepath + + # Write json file in the outdire of the work + self.write_json_in_outdir("lumi_4pts.json", self.json_data_4pts) return super().on_all_ok() + + +class LumiWorkFromRelax(Work): + """ + Same as LumiWork, except that the two relaxed structures (in ground and excited state) are given as input. + + """ + + @classmethod + def from_scf_inputs(cls, gs_scf_inp, ex_scf_inp, gs_structure, ex_structure , ndivsm=0, nb_extra=10, + tolwfr=1e-12, manager=None): + """ + Args: + gs_scf_inp: |AbinitInput| representing a GS SCF run for the ground-state. + exc_scf_inp: |AbinitInput| representing a GS SCF run for the excited-state. + gs_structure: object representing the relaxed ground state structure + ex_structure: object representing the excited ground state structure + ndivsm: Activates the computation of band structure if different from zero. + if > 0, it's the number of divisions for the smallest segment of the path (Abinit variable). + if < 0, it's interpreted as the pymatgen `line_density` parameter in which the number of points + in the segment is proportional to its length. Typical value: -20. + This option is the recommended one if the k-path contains two high symmetry k-points that are very close + as ndivsm > 0 may produce a very large number of wavevectors. + nb_extra: Number of extra bands added to the input nband when computing band structures (ndivsm != 0). + tolwfr: Tolerance of the residuals used for the NSCF band structure calculations. + manager: |TaskManager| of the task. If None, the manager is initialized from the config file. + """ + new = cls(manager=manager) + + new.gs_structure=gs_structure + new.ex_structure=ex_structure + + # Templates for GS SCF calculations. + new.gs_scf_inp = gs_scf_inp + new.ex_scf_inp = ex_scf_inp + + new.ndivsm = int(ndivsm) + new.tolwfr = tolwfr + new.nb_extra = int(nb_extra) + + # JSON-compatible dictionary storing the most important results of the Work. (relaxations and 4 pts results + # are separated) + # Results will be stored in the `lumi_4pts.json` or 'lumi_relax.json file in the outdata directory of the Work + # so that one can easily implement additional post-processing tools. + new.json_data_4pts = {} + + # Build GS SCF input for the Ag configuration: + # use same structure as Ag but with ground occupation factors + ag_scf_inp = new.gs_scf_inp.new_with_structure(gs_structure) + new.ag_scf_task = new.register_scf_task(ag_scf_inp) + + # Build GS SCF input for the Ag* configuration: + # use same structure as Ag but with excited occupation factors. + agstar_scf_inp = new.ex_scf_inp.new_with_structure(gs_structure) + new.agstar_scf_task = new.register_scf_task(agstar_scf_inp) + + # Build ex SCF input for the Aestar configuration: + aestar_scf_inp = new.ex_scf_inp.new_with_structure(ex_structure) + new.aestar_scf_task = new.register_scf_task(aestar_scf_inp) + + # Build GS SCF input for the Ag* configuration: + # use same structure as Ag but with excited occupation factors. + ae_scf_inp = new.gs_scf_inp.new_with_structure(ex_structure) + new.ae_scf_task = new.register_scf_task(ae_scf_inp) + + if new.ndivsm != 0: + # Compute band structure for Ag configuration. + new.ag_scf_task.add_ebands_task_to_work(new, ndivsm=new.ndivsm, + tolwfr=new.tolwfr, nb_extra=new.nb_extra) + # Compute band structure for Ag* configuration. + new.agstar_scf_task.add_ebands_task_to_work(new, ndivsm=new.ndivsm, + tolwfr=new.tolwfr, nb_extra=new.nb_extra) + # Compute band structure for aestar configuration. + new.aestar_scf_task.add_ebands_task_to_work(new, ndivsm=new.ndivsm, + tolwfr=new.tolwfr, nb_extra=new.nb_extra) + # Compute band structure for Ae configuration. + new.ae_scf_task.add_ebands_task_to_work(new, ndivsm=new.ndivsm, + tolwfr=new.tolwfr, nb_extra=new.nb_extra) + + return new + + def on_all_ok(self): + """ + This method is called when all the works in the flow have reached S_OK. + + """ + # Get Ag total energy. + with self.ag_scf_task.open_gsr() as gsr: + self.json_data_4pts["Ag_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Ag_gsr_filepath"] = gsr.filepath + + # Get Agstar total energy. + with self.agstar_scf_task.open_gsr() as gsr: + self.json_data_4pts["Agstar_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Agstar_gsr_filepath"] = gsr.filepath + + # Get Aestar total energy. + with self.aestar_scf_task.open_gsr() as gsr: + self.json_data_4pts["Aestar_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Aestar_gsr_filepath"] = gsr.filepath + + # Get Aestar total energy. + with self.ae_scf_task.open_gsr() as gsr: + self.json_data_4pts["Ae_energy_ev"] = float(gsr.energy) + self.json_data_4pts["Ae_gsr_filepath"] = gsr.filepath + + # Write json file in the outdire of the work + self.write_json_in_outdir("lumi_4pts.json", self.json_data_4pts) + + return super().on_all_ok() + From afa3ac8c12f10be11d6fd5127b69f5e0d988e330 Mon Sep 17 00:00:00 2001 From: gonze Date: Tue, 4 May 2021 20:03:18 +0300 Subject: [PATCH 02/33] fix typos --- abipy/flowtk/lumi_works.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/abipy/flowtk/lumi_works.py b/abipy/flowtk/lumi_works.py index f678c0173..83b657b71 100644 --- a/abipy/flowtk/lumi_works.py +++ b/abipy/flowtk/lumi_works.py @@ -1,5 +1,5 @@ # coding: utf-8 -"""Work subclasses for the computation of luminiscent properties.""" +"""Work subclasses for the computation of luminescent properties.""" from .works import Work, PhononWork From e81224d98d7a36b2cd984e7dcd711285b1d9b183 Mon Sep 17 00:00:00 2001 From: jbouquiaux Date: Wed, 5 May 2021 09:11:02 +0300 Subject: [PATCH 03/33] remove PhononWork[C --- abipy/flowtk/lumi_works.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/abipy/flowtk/lumi_works.py b/abipy/flowtk/lumi_works.py index 83b657b71..80527e9d7 100644 --- a/abipy/flowtk/lumi_works.py +++ b/abipy/flowtk/lumi_works.py @@ -1,7 +1,7 @@ # coding: utf-8 """Work subclasses for the computation of luminescent properties.""" -from .works import Work, PhononWork +from .works import Work class LumiWork(Work): From 1a3513922a8a66b5b3a32dc8a609efcbf034a1a1 Mon Sep 17 00:00:00 2001 From: jbouquiaux Date: Wed, 5 May 2021 08:37:22 +0200 Subject: [PATCH 04/33] creation lumi.py --- abipy/lumi/lumi.py | 226 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 226 insertions(+) create mode 100644 abipy/lumi/lumi.py diff --git a/abipy/lumi/lumi.py b/abipy/lumi/lumi.py new file mode 100644 index 000000000..f6973377e --- /dev/null +++ b/abipy/lumi/lumi.py @@ -0,0 +1,226 @@ +mport numpy as np +import json +from abipy.core.structure import Structure +from abipy.abilab import abiopen +import pandas as pd + + +class DeltaSCF(): + """ + Object to post-process the results from a LumiWork. + """ + + @classmethod + def from_four_points_file(cls,filepaths): + """ Create the object from a list of netcdf files in the order (Ag,Agstar,Aestar,Ae)""" + energies=[] + structures=[] + for path in filepaths: + with abiopen(path) as gsr_file: + energies.append(gsr_file.energy) + structures.append(gsr_file.structure) + + return cls(structuregs=structures[0], + structureex=structures[2], + AgEnergy=energies[0], + AgstarEnergy=energies[1], + AestarEnergy=energies[2], + AeEnergy=energies[3],) + + def __init__(self,structuregs,structureex,AgEnergy,AgstarEnergy,AestarEnergy,AeEnergy): + """ + :param structuregs: relaxed ground state structure + :param structureex: relaxed excited state structure + :param AgEnergy + :param AgstarEnergy + :param AestarEnergy + :param AeEnergy + """ + + self.structuregs=structuregs + self.structureex=structureex + self.AgEnergy=AgEnergy + self.AgstarEnergy=AgstarEnergy + self.AestarEnergy=AestarEnergy + self.AeEnergy=AeEnergy + + def structure_gs(self): + return self.structuregs + + def structure_ex(self): + return self.structureex + + def natom(self): + """Number of atoms in structure.""" + return len(self.structuregs) + + def symbols(self): + symbols=[] + elements=self.structuregs.species_by_znucl + for element in elements: + symbols.append(element.name) + return symbols + + def diff_pos(self): + """" + Difference between gs and ex structures in Angström, (n_atoms,3) shape + """ + return (self.structureex.cart_coords - self.structuregs.cart_coords) + + def diff_pos_sq_per_atom(self,index): + return sum((self.diff_pos()[index])**2) + + + def diff_dq_sq_per_atom(self,index): + return self.amu_list()[index]*sum((self.diff_pos()[index])**2) + + def diff_pos_sq_per_element(self,symbol): + s2i = self.structuregs.get_symbol2indices() + indices=s2i[symbol] + total=0 + for i in indices: + total += self.diff_pos_sq_per_atom(index=i) + return total + + def diff_dq_sq_per_element(self,symbol): + s2i = self.structuregs.get_symbol2indices() + indices=s2i[symbol] + total=0 + for i in indices: + total += self.diff_dq_sq_per_atom(index=i) + return total + + def delta_r(self): + d_r_squared=np.sum(self.diff_pos()**2) + return(np.sqrt(d_r_squared)) + + def amu_list(self): + amu_list=[] + for atom in self.structuregs.species: + amu_list.append(atom.atomic_mass) + return(amu_list) + + def delta_q(self,unit='atomic'): + """ + :return: total Delta_Q in unit of (amu^1/2.Angstrom) + """ + sq_Q_matrix = np.zeros((self.natom(), 3)) + for a in np.arange(self.natom()): + for i in np.arange(3): + sq_Q_matrix[a, i] = self.amu_list()[a] * self.diff_pos()[a, i] ** 2 + delta_Q = np.sqrt(np.sum(sq_Q_matrix)) + + if unit == 'SI': + return (delta_Q* 1e-10 * np.sqrt(1.66053892173E-27)) + else: + return(delta_Q) + + def effective_mass(self): + M = self.delta_q() ** 2 / self.delta_r() ** 2 + return (M) + + def E_zpl(self): + return (self.AestarEnergy - self.AgEnergy) + + def E_em(self): + return(self.AestarEnergy-self.AeEnergy) + + def E_abs(self): + return(self.AgstarEnergy-self.AgEnergy) + + def E_FC_ex(self,unit='eV'): + e_fc=self.AgstarEnergy - self.AestarEnergy + if unit == 'SI': + return 1.602176565e-19*e_fc + else: + return e_fc + + def E_FC_gs(self,unit='eV'): + e_fc=self.AeEnergy - self.AgEnergy + if unit == 'SI': + return 1.602176565e-19*e_fc + else: + return e_fc + + def Stoke_shift(self): + return(self.E_FC_ex()+self.E_FC_gs()) + + def eff_freq_gs(self): + """ + :return: effective frequency of the ground state in eV + """ + hbar_eV = 6.582119570e-16 # in eV*s + omega_g=np.sqrt(self.E_FC_gs(unit='SI')/(self.delta_q(unit='SI'))**2) + return(hbar_eV*omega_g) + + def eff_freq_ex(self): + """ + :return: effective frequency of the ground state in eV + """ + hbar_eV = 6.582119570e-16 # in eV*s + omega_e=np.sqrt(self.E_FC_ex(unit='SI')/(self.delta_q(unit='SI'))**2) + return(hbar_eV*omega_e) + + def S_em(self): + S = (self.E_FC_gs()) / (self.eff_freq_gs()) + return (S) + + def S_abs(self): + S = (self.E_FC_ex()) / (self.eff_freq_ex()) + return (S) + + def FWHM_1D(self,T=0): + from mpmath import coth + w_0 = np.sqrt(8*np.log(2))*(self.S_em()/np.sqrt(self.S_abs()))*self.eff_freq_gs() + if T==0: + return w_0 + else : + k_b = 8.6173303e-5# in eV/K + w_T = w_0 * np.sqrt(coth(self.eff_freq_ex() / (2 * k_b * T))) + return w_T + + + def get_dataframe(self): + """ + :return: pd dataframe with the main results of a lumi work : transition energies, delta Q, Huang Rhys factor,... + + """ + rows=[] + index=[] + + units=dict([ + (r'$E_{em}$','eV'), + (r'E$_{abs}$','eV'), + (r'E$_{zpl}$','eV'), + (r'E$_{FC,g}$','eV'), + (r'E$_{FC,e}$','eV'), + (r'$\Delta S$','eV'), + (r'$\Delta R$','Ang'), + (r'$\Delta Q $','(amu^{1/2}.Ang)'), + (r'$\hbar\Omega_g$','eV'), + (r'$\hbar\Omega_e$','eV'), + (r'$S_{em}$','/'), + (r'$S_{abs}$','/'), + ]) + + d=dict([ + (r'$E_{em}$',self.E_em()), + (r'$E_{abs}$' ,self.E_abs()), + (r'$E_{zpl}$',self.E_zpl()), + (r'$E_{FC,g}$',self.E_FC_gs()), + (r'$E_{FC,e}$',self.E_FC_ex()), + (r'$\Delta S$',self.Stoke_shift()), + (r'$\Delta R $',self.delta_r()), + (r'$\Delta Q$',self.delta_q()), + (r'$\hbar\Omega_g$',self.eff_freq_gs()), + (r'$\hbar\Omega_e$',self.eff_freq_ex()), + (r'$S_{em}$',self.S_em()), + (r'$S_{abs}$',self.S_abs()), + ]) + + rows.append(d) + index.append('test') + + df=pd.DataFrame(rows,index=index) + + return df From 26117c2ab589d6931caa439d078f248d18626f36 Mon Sep 17 00:00:00 2001 From: jbouquiaux Date: Wed, 5 May 2021 08:51:25 +0200 Subject: [PATCH 05/33] scf object from relaxs --- abipy/lumi/lumi.py | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/abipy/lumi/lumi.py b/abipy/lumi/lumi.py index f6973377e..ff81a7003 100644 --- a/abipy/lumi/lumi.py +++ b/abipy/lumi/lumi.py @@ -27,6 +27,27 @@ def from_four_points_file(cls,filepaths): AestarEnergy=energies[2], AeEnergy=energies[3],) + @classmethod + def from_relax_file(cls,filepaths): + """ Create the object from the two relaxation files (relax_gs, relax_ex). + Give only acccess to structural relaxation induced by the transition + and to E_zpl + """ + energies=[] + structures=[] + for path in filepaths: + with abiopen(path) as gsr_file: + energies.append(gsr_file.energy) + structures.append(gsr_file.structure) + + return cls(structuregs=structures[0], + structureex=structures[1], + AgEnergy=energies[0], + AgstarEnergy=None, + AestarEnergy=energies[1], + AeEnergy=None,) + + def __init__(self,structuregs,structureex,AgEnergy,AgstarEnergy,AestarEnergy,AeEnergy): """ :param structuregs: relaxed ground state structure From 988146776641df0a636bccf02567c4498dc25faa Mon Sep 17 00:00:00 2001 From: jbouquiaux Date: Wed, 5 May 2021 09:10:36 +0200 Subject: [PATCH 06/33] test from_relax --- abipy/lumi/test/from_relax/from_relax.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100644 abipy/lumi/test/from_relax/from_relax.py diff --git a/abipy/lumi/test/from_relax/from_relax.py b/abipy/lumi/test/from_relax/from_relax.py new file mode 100644 index 000000000..78d954879 --- /dev/null +++ b/abipy/lumi/test/from_relax/from_relax.py @@ -0,0 +1,18 @@ +#!/usr/bin/env python +import sys +from abipy.core import Structure +from abipy.lumi import DeltaSCF +import matplotlib.pyplot as plt +import numpy as np + +gs_file='gs_file/out_GSR.nc' +ex_file='ex_file/out_GSR.nc' + +scf_object=DeltaSCF.from_four_points_file(filepaths=(gs_file,ex_file)) + + +#def main(): +# return scf_object. + +#if __name__ == '__main__': +# sys.exit(main()) From 65a689c6316693104a646ee593ad945bb81936c7 Mon Sep 17 00:00:00 2001 From: jbouquiaux Date: Wed, 5 May 2021 09:11:34 +0200 Subject: [PATCH 07/33] test from_relax --- abipy/lumi/test/from_relax/ex_file/out_GSR.nc | Bin 0 -> 2148535 bytes abipy/lumi/test/from_relax/gs_file/out_GSR.nc | Bin 0 -> 2148535 bytes 2 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 abipy/lumi/test/from_relax/ex_file/out_GSR.nc create mode 100644 abipy/lumi/test/from_relax/gs_file/out_GSR.nc diff --git a/abipy/lumi/test/from_relax/ex_file/out_GSR.nc b/abipy/lumi/test/from_relax/ex_file/out_GSR.nc new file mode 100644 index 0000000000000000000000000000000000000000..1fa61f0e1d7c0e30c2f71f3b59e2d8fdb14ca70e GIT binary 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