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update nscf kpoints distance #446

Merged
merged 18 commits into from
Sep 26, 2023
Merged

update nscf kpoints distance #446

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fdca1db
update nscf kpoints distance
AndresOrtegaGuerrero Aug 23, 2023
3eb0817
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Aug 23, 2023
3ee79df
adding logic for nscf kpoints_distance
AndresOrtegaGuerrero Aug 23, 2023
fad7de6
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Aug 23, 2023
e695659
update nscf logic
AndresOrtegaGuerrero Sep 4, 2023
56861e9
update nscf logic
AndresOrtegaGuerrero Sep 4, 2023
7689506
update
AndresOrtegaGuerrero Sep 19, 2023
a287224
update and pre-commit
AndresOrtegaGuerrero Sep 19, 2023
ccf939a
Merge branch 'main' into nscf-override-bugfix
AndresOrtegaGuerrero Sep 24, 2023
e033ee6
adding logic to workchain pdos plugin
AndresOrtegaGuerrero Sep 25, 2023
d32a7ec
removing lines of smearing and degasuss
AndresOrtegaGuerrero Sep 25, 2023
c83326c
updating test_builder
AndresOrtegaGuerrero Sep 25, 2023
dd2ca25
pdos setting panel to update nscf_kpoints_distance
AndresOrtegaGuerrero Sep 25, 2023
48271c8
fix
AndresOrtegaGuerrero Sep 25, 2023
4480c4f
adding trailets, generic for plugins
AndresOrtegaGuerrero Sep 25, 2023
23ecf10
fixing setting in pdos plugin
AndresOrtegaGuerrero Sep 26, 2023
85d15b9
updating configuration
AndresOrtegaGuerrero Sep 26, 2023
076fe47
Merge branch 'main' into nscf-override-bugfix
AndresOrtegaGuerrero Sep 26, 2023
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33 changes: 21 additions & 12 deletions src/aiidalab_qe/app/submission/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -414,6 +414,15 @@ def submit(self, _=None):

def _get_qe_workchain_parameters(self) -> QeWorkChainParameters:
"""Get the parameters of the `QeWorkChain` from widgets."""
# Work chain settings
relax_type = self.workchain_settings.relax_type.value
electronic_type = self.workchain_settings.electronic_type.value
spin_type = self.workchain_settings.spin_type.value

run_bands = self.workchain_settings.bands_run.value
run_pdos = self.workchain_settings.pdos_run.value
protocol = self.workchain_settings.workchain_protocol.value

# create the the initial_magnetic_moments as None (Default)
initial_magnetic_moments = None
# create the override parameters for sub PwBaseWorkChain
Expand Down Expand Up @@ -449,9 +458,18 @@ def _get_qe_workchain_parameters(self) -> QeWorkChainParameters:

if key in ["base", "scf"]:
if self.advanced_settings.kpoints.override.value:
pw_overrides[key][
"kpoints_distance"
] = self.advanced_settings.kpoints.distance.value
kpoints_distance = self.advanced_settings.kpoints.distance.value
pw_overrides[key]["kpoints_distance"] = kpoints_distance

if protocol == "fast" and (
kpoints_distance < 0.5 and kpoints_distance > 0.15
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Could you explain the logic of how the nscf kpoints_distance is set? The basic idea seems to be that if the user-specified override for kpoints_distance is smaller than the corresponding protocol value for the nscf, the value is set to that of the override. But for fast there is this kpoints_distance > 0.15 condition. Why is this? If e.g. the user sets protocol to fast and overrides the kpoints_distance to 0.1 the nscf kpoints should not be adjusted?

A couple of other notes:

  1. Maybe instead of hard-coding the protocol values for the nscf, they can be extracted from the actual protocol? I thought we already did this elsewhere in the codebase. That way, the logic isn't broken when the protocol is changed in aiida-quantumespresso.
  2. I'm wondering if it makes sense to set the kpoints_distance for the nscf to the same one as the scf. Isn't the point of the nscf to do a calculation of the electronic states at fixed charge density for a denser mesh to improve the precision?
  3. Another option would be to also allow the user to specify the kpoints_distance override for the nscf, and e.g. the linear bands density as well. This will of course further complicate the interface, and maybe we don't want to expose all these inputs to the user.

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@mbercx I should modify this logic it should be
if protocol == "fast" and kpoints_distance < 0.5
My idea is that is kpoint_distance is set less to 0.5 (protocol) then nscf should be the same the user is setting. (or less but i dont know at what percentage we should decrease)

):
pw_overrides["nscf"]["kpoints_distance"] = kpoints_distance
if protocol == "moderate" and (kpoints_distance < 0.1):
pw_overrides["nscf"]["kpoints_distance"] = kpoints_distance
if protocol == "precise" and (kpoints_distance < 0.05):
pw_overrides["nscf"]["kpoints_distance"] = kpoints_distance

if (
self.advanced_settings.smearing.override.value
and self.workchain_settings.electronic_type.value == "metal"
Expand Down Expand Up @@ -480,15 +498,6 @@ def _get_qe_workchain_parameters(self) -> QeWorkChainParameters:
},
}

# Work chain settings
relax_type = self.workchain_settings.relax_type.value
electronic_type = self.workchain_settings.electronic_type.value
spin_type = self.workchain_settings.spin_type.value

run_bands = self.workchain_settings.bands_run.value
run_pdos = self.workchain_settings.pdos_run.value
protocol = self.workchain_settings.workchain_protocol.value

properties = []

if run_bands:
Expand Down