Fields added to control file generator (950f6128) · Commits · GIMS-developers / GIMS

client/src/control-generator-mod/Fields_FHIaims.js

+122 −27

Original line number	Diff line number	Diff line
		@@ -231,9 +231,9 @@ export const Fields_FHIaims = [
		}
		}
		},
		// FHI-aims MD
		{
		label: 'Molecular dynamics',
		constraint: ["phononMethod", "in", ["molecular_dynamics"]],
		fields: {
		mdRun: {
		text: 'MD ensemble',
		@@ -241,18 +241,16 @@ export const Fields_FHIaims = [
		group: 0,
		inputType:'select',
		required: true,
		value: ['', 'NVE', 'NVT_parrinello', 'Langevin'],
		value: ['', 'NVE', 'NVT_parrinello'],
		dataType: 'string',
		explanation: `
		Central controls of the computational settings for a Born-Oppenheimer molecular dynamics simulation.
		Specifies the MD ensemble:<br>
		<b>NVE:</b> performs molecular dynamics in the microcanonical ensemble;<br>
		<b>NVT_parrinello:</b> molecular dynamics run using the Bussi-Donadio-Parrinello thermostat.<br>
		<b>Langevin:</b> MD run with the colored-noise thermostat using the Generalized Langevin Equation.
		Can now be used only in FHI-vibes calculations.
		`,

		workflow: ['MD', 'Spectroscopy']
		workflow: 'MD'
		},
		mdRunTime: {
		text: 'MD run time',
		@@ -265,7 +263,7 @@ export const Fields_FHIaims = [
		explanation: `
		The run time for AIMD simulation in picoseconds
		`,
		workflow: ['MD', 'Spectroscopy']
		workflow: 'MD'
		},
		mdRunParameters: {
		text: 'Thermostat parameters',
		@@ -294,7 +292,71 @@ export const Fields_FHIaims = [
		explanation: `
		The time step for AIMD simulation in picoseconds
		`,
		workflow: ['MD', 'Spectroscopy']
		workflow: 'MD'
		},
		mdMBInit: {
		text: 'Velocity initialization temperature',
		flag: 'MD_MB_init',
		group: 0,
		inputType:'input-text',
		required: true,
		dataType: 'float',
		units: 'K',
		explanation: `
		Initializes random velocities in a molecular dynamics calculation using a Maxwell-Boltzmann distribution.<br>
		Please specify an appropriate temperature in Kelvin.
		`,
		workflow: 'MD'
		},
		}
		},
		{
		label: 'MD - FHI-vibes',
		constraint: ['phononMethod', 'in', ['molecular_dynamics']],
		fields: {
		mdRun: {
		text: 'MD ensemble',
		flag: 'MD_run',
		group: 0,
		inputType:'select',
		required: true,
		value: ['', 'Langevin'],
		dataType: 'string',
		explanation: `
		Central controls of the computational settings for a Born-Oppenheimer molecular dynamics simulation.
		Specifies the MD ensemble:<br>
		<b>Langevin:</b> MD run with the colored-noise thermostat using the Generalized Langevin Equation.
		Can now be used only in FHI-vibes calculations.
		`,

		workflow: 'Spectroscopy'
		},
		mdRunTime: {
		text: 'Number of MD steps',
		flag: 'MD_max_steps',
		group: 0,
		inputType:'input-text',
		required: true,
		defaultValue: () => 500,
		dataType: 'integer',
		explanation: `
		Number of MD steps to perform.
		`,
		workflow: 'Spectroscopy'
		},
		mdTimeStep: {
		text: 'MD time step',
		flag: 'MD_time_step',
		group: 0,
		inputType:'input-text',
		required: true,
		defaultValue: () => 4.,
		dataType: 'float',
		units: 'fs',
		explanation: `
		The time step for AIMD simulation in femtoseconds
		`,
		workflow: 'Spectroscopy'
		},
		mdRunParametersLangevin: {
		text: 'Langevin thermostat parameters',
		@@ -304,6 +366,7 @@ export const Fields_FHIaims = [
		required: true,
		dataType: ['float', 'float'],
		units: ['K', 'ps⁻¹'],
		defaultValue: () => [undefined, 0.02],
		explanation: `
		AIMD thermostat parameters:<br>
		<b>Temperature:</b> the simulation temperature in K;<br>
		@@ -312,20 +375,6 @@ export const Fields_FHIaims = [
		constraint: ['mdRun', 'in', ['Langevin']],
		workflow: 'Spectroscopy'
		},
		mdMBInit: {
		text: 'Velocity initialization temperature',
		flag: 'MD_MB_init',
		group: 0,
		inputType:'input-text',
		required: true,
		dataType: 'float',
		units: 'K',
		explanation: `
		Initializes random velocities in a molecular dynamics calculation using a Maxwell-Boltzmann distribution.<br>
		Please specify an appropriate temperature in Kelvin.
		`,
		workflow: 'MD'
		},
		}
		},
		{
		@@ -375,21 +424,40 @@ export const Fields_FHIaims = [
		},
		}
		},

		{
		label: 'Raman spectroscopy',
		label: 'Polarization',
		constraint: ['spectroscopyType', 'in', ['IR']],
		fields: {
		outputPolarization: {
		text: 'Polarization output',
		flag: 'output_polarization',
		inputType:'input-text:3x3:a,b,c',
		dataType: 'integer',
		required: true,
		explanation: `
		K-point grid for the polarization calculation in 3 directions.
		`,
		workflow: 'Spectroscopy'
		},
		},
		},
		{
		label: 'DFPT dielectric tensor',
		constraint: ['spectroscopyType', 'in', ['Raman']],
		fields: {
		dfptAccuracyN1: {
		text: 'DFPT accuracy',
		flag: 'dfpt_accuracy_n1',
		inputType: 'input-text',
		required: true,
		explicitInclusion: 'checkbox',
		defaultChecked: true,
		value: 1e-6,
		dataType: 'float',
		explanation: `
		Convergence criterion for the DFPT self-consistency cycle,
		based on the RMS change in the first-order density matrix.
		Tighter convergence criteria lead to more accurate dielectric derivatives.
		Default: 1e-9.
		`,
		workflow: 'Spectroscopy'
		},
		@@ -397,14 +465,41 @@ export const Fields_FHIaims = [
		text: 'DFPT linear mixing parameter',
		flag: 'dfpt_linear_mix_param',
		inputType: 'input-text',
		required: true,
		explicitInclusion: 'checkbox',
		defaultChecked: true,
		value: 0.4,
		dataType: 'float',
		explanation: `
		Parameter for linear mixing of first-order electron density.
		Default: 1.0
		`,
		workflow: 'Spectroscopy'
		},
		dfptIterLimit: {
		text: 'Maximum number of DFPT cycles',
		flag: 'dfpt_iter_limit',
		inputType: 'input-text',
		explicitInclusion: 'checkbox',
		dataType: 'int',
		explanation: `
		Maximum number of DFPT cycles.
		Default: 40
		`,
		workflow: 'Spectroscopy'
		},
		dfptPulaySteps: {
		text: 'Number of DFPT Pulay steps',
		flag: 'dfpt_pulay_steps',
		inputType: 'input-text',
		explicitInclusion: 'checkbox',
		dataType: 'int',
		explanation: `
		Number of steps kept in memory for Pulay mixing. Value of 1 corresponds to simple linear mixing.
		Default: 8
		`,
		workflow: 'Spectroscopy'
		},

		}
		},
		{
		@@ -692,7 +787,7 @@ export const Fields_FHIaims = [
		defaultChecked: ["Spectroscopy"],
		defaultValue:(s, wf) => wf === "Spectroscopy" ? 1e-06 : "",
		explanation: `
		Sets the SCF convergence criterion for the total electron density (in e/AA^3).
		Sets the SCF convergence criterion for the total electron density (in e/Å³).
		`,
		units: `e/Å<sup>3</sup>`,
		workflow: 'default'
		@@ -722,7 +817,7 @@ export const Fields_FHIaims = [
		defaultChecked: ["Spectroscopy"],
		defaultValue: (s, wf) => wf === "Spectroscopy" ? 5e-05 : "",
		explanation: `
		Sets the SCF convergence criterion for the forces (in eV/AA).
		Sets the SCF convergence criterion for the forces (in eV/Å).
		`,
		units: `eV/Å`,
		workflow: 'default'