From 5525cef2793dca40c5eb57a929c0018bf14d65d1 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Thu, 16 Oct 2025 16:21:19 +0800
Subject: [PATCH 1/9] Calculate work function from automatically identified
vacuum energy
---
.../modules/submodules/work_function.py | 76 +++++++++++++++++--
tests/test_work_function.py | 70 +++++++++++++++++
2 files changed, 141 insertions(+), 5 deletions(-)
create mode 100644 tests/test_work_function.py
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index b584395..afc8017 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -1,14 +1,75 @@
import os
from pathlib import Path
-from typing import Literal, Optional, Dict, Any
+from typing import Literal, Optional, Dict, Any, List
-from abacustest.lib_prepare.abacus import ReadInput, WriteInput
+import numpy as np
+from abacustest.lib_prepare.abacus import ReadInput, WriteInput, AbacusStru
from abacustest.lib_model.comm import check_abacus_inputs
from abacusagent.constant import RY_TO_EV
from abacusagent.modules.util.comm import run_abacus, generate_work_path, link_abacusjob, collect_metrics
from abacusagent.modules.util.cube_manipulator import read_gaussian_cube, profile1d
+def identify_potential_plateaus(
+ averaged_potential: List,
+ length: float = 10.0,
+ threshold: float = 0.01
+):
+ """
+ Identify plateaus in the electrostatic potential using directive of the electrostatic potential.
+ """
+ pot_directives = []
+ n_points = len(averaged_potential)
+ stepsize = length / (n_points - 1)
+ for i in range(n_points):
+ backward_idx = i - 1
+ forward_idx = 0 if i == n_points - 1 else i + 1
+ pot_directive = (averaged_potential[forward_idx] - averaged_potential[backward_idx]) / (stepsize * 2.0)
+ pot_directives.append(pot_directive)
+
+ is_plateau = [abs(deriv) < threshold for deriv in pot_directives]
+
+ plateau_ranges = []
+ in_plateau, start_idx = False, None
+ for i in range(n_points):
+ if is_plateau[i] and not in_plateau:
+ in_plateau = True
+ start_idx = i
+ elif not is_plateau[i] and in_plateau:
+ in_plateau = False
+ if not start_idx == i - 1:
+ plateau_ranges.append((start_idx, i-1))
+ start_idx = None
+ elif is_plateau[i] and i == n_points - 1:
+ if not start_idx == i - 1:
+ plateau_ranges.append((start_idx, i))
+ in_plateau, start_idx = False, None
+
+ if len(plateau_ranges) > 0:
+ if plateau_ranges[-1][1] == n_points - 1:
+ if len(plateau_ranges) > 1:
+ combined_plateau = (plateau_ranges[-1][0] - n_points, plateau_ranges[0][1])
+ plateau_ranges[0] = combined_plateau
+ plateau_ranges.pop()
+
+ return plateau_ranges
+
+def calculate_work_functions(averaged_potential: List, fermi_energy, length: float = 10.0):
+ """
+ Calculate the work function from the averaged electrostatic potential.
+ Dipole correction is suppoted and multiple plateau of electrostatic potential can be identified.
+ """
+ work_function_results = []
+ plateau_ranges = identify_potential_plateaus(averaged_potential, length=length, threshold=0.01)
+ for plateau_range in plateau_ranges:
+ plateau_start, plateau_end = plateau_range
+ plateau_averaged_potential = np.average(averaged_potential[plateau_start:plateau_end])
+ work_function_results.append({'work_function': plateau_averaged_potential - fermi_energy,
+ 'plateau_start_fractional': plateau_start / len(averaged_potential),
+ 'plateau_end_fractional': plateau_end / len(averaged_potential)})
+
+ return work_function_results
+
def plot_averaged_elecstat_pot(
averaged_elecstat_data,
work_path: Path,
@@ -69,8 +130,13 @@ def abacus_cal_work_function(
profile_result = profile1d(pot, axis=vacuum_direction, average=True)
profile_result['data'][:, 1] *= RY_TO_EV # Convert from Rydberg to eV
- v_vacuum = max(profile_result['data'][:, 1])
- work_function = v_vacuum - metrics['efermi']
+
+ stru = AbacusStru.ReadStru(os.path.join(work_path, input_params.get('stru_file', 'STRU')))
+ direction_map = {'x': 0, 'y': 1, 'z': 2}
+ length = np.linalg.norm(stru.get_cell()[direction_map[vacuum_direction]])
+ work_function_results = calculate_work_functions(profile_result['data'][:, 1],
+ fermi_energy=metrics['efermi'],
+ length=length)
# Plot the averaged electrostatic potential
plot_path = plot_averaged_elecstat_pot(profile_result, work_path, axis=vacuum_direction)
@@ -78,6 +144,6 @@ def abacus_cal_work_function(
return {'elecstat_pot_work_function_work_path': Path(work_path).absolute(),
'elecstat_pot_file': Path(pot_file).absolute(),
'averaged_elecstat_pot_plot': Path(plot_path).absolute(),
- 'work_function': work_function}
+ 'work_function_results': work_function_results}
except Exception as e:
return {'message': f"Calculating electrostatic potential and work function failed: {e}"}
diff --git a/tests/test_work_function.py b/tests/test_work_function.py
new file mode 100644
index 0000000..4727d25
--- /dev/null
+++ b/tests/test_work_function.py
@@ -0,0 +1,70 @@
+"""
+Tests for auxillary functions in work function calculation.
+"""
+import unittest
+import os
+from pathlib import Path
+import numpy as np
+import tempfile
+from abacusagent.modules.submodules.work_function import identify_potential_plateaus
+
+class TestIdentifyPotentialPlateau(unittest.TestCase):
+ def setUp(self):
+ self.test_dir = tempfile.TemporaryDirectory()
+ self.addCleanup(self.test_dir.cleanup)
+ self.original_cwd = os.getcwd()
+ self.test_path = Path(self.test_dir.name)
+ os.chdir(self.test_path)
+
+ def tearDown(self):
+ os.chdir(self.original_cwd)
+
+ def test_identify_potential_plateau_single_no_cross_pbc(self):
+ x = np.linspace(0, np.pi*10, 1000)
+ y = np.where((x < np.pi*4) | (x > np.pi*8), np.cos(x) + 1, 2)
+
+ results = identify_potential_plateaus(y)
+ results_ref = [(400, 798)]
+ self.assertEqual(len(results), len(results_ref))
+ for i in range(len(results)):
+ self.assertEqual(results[i], results_ref[i])
+
+ def test_identify_potential_plateau_single_with_cross_pbc(self):
+ x = np.linspace(0, np.pi*10, 1000)
+ y = np.where((x > np.pi*4) & (x < np.pi*8), np.cos(x) + 1, 2)
+
+ results = identify_potential_plateaus(y)
+ print(results)
+
+ results_ref = [(-200, 399)]
+ self.assertEqual(len(results), len(results_ref))
+ for i in range(len(results)):
+ self.assertEqual(results[i], results_ref[i])
+
+ def test_identify_potential_plateau_multiple_no_cross_pbc(self):
+ x = np.linspace(0, np.pi*10, 1000)
+ y = np.full_like(x, np.cos(x) + 1)
+ y[(x > np.pi*0.5) & (x < np.pi*1.5)] = 1
+ y[(x > np.pi*4) & (x < np.pi*8) ] = 2
+
+ results = identify_potential_plateaus(y)
+ print(results)
+
+ results_ref = [(51, 148), (400, 798)]
+ self.assertEqual(len(results), len(results_ref))
+ for i in range(len(results)):
+ self.assertEqual(results[i], results_ref[i])
+
+ def test_identify_potential_plateau_multiple_with_cross_pbc(self):
+ x = np.linspace(0, np.pi*10, 1000)
+ y = np.full_like(x, np.cos(x) + 1)
+ y[(x > np.pi*4.5) & (x < np.pi*5.5)] = 1
+ y[(x < np.pi*4) | (x > np.pi*8) ] = 2
+
+ results = identify_potential_plateaus(y)
+ print(results)
+
+ results_ref = [(-200, 399), (451, 548)]
+ self.assertEqual(len(results), len(results_ref))
+ for i in range(len(results)):
+ self.assertEqual(results[i], results_ref[i])
From 71a40c2d71cec75407e916bb793313888d5ac307 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Thu, 16 Oct 2025 16:33:22 +0800
Subject: [PATCH 2/9] Setting for dipole corrections
---
.../modules/submodules/work_function.py | 14 ++++++++++++++
1 file changed, 14 insertions(+)
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index afc8017..a606538 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -89,6 +89,9 @@ def plot_averaged_elecstat_pot(
def abacus_cal_work_function(
abacus_inputs_dir: Path,
vacuum_direction: Literal['x', 'y', 'z'] = 'z',
+ dipole_correction: bool = False,
+ efield_pos_max: float = 0.5,
+ efield_pos_dec: float = 0.1,
) -> Dict[str, Any]:
"""
Calculate the electrostatic potential and work function using ABACUS.
@@ -96,6 +99,9 @@ def abacus_cal_work_function(
Args:
abacus_inputs_dir (Path): Path to the ABACUS input files, which contains the INPUT, STRU, KPT, and pseudopotential or orbital files.
vacuum_direction (Literal['x', 'y', 'z']): The direction of the vacuum.
+ dipole_correction (bool): Whether to apply dipole correction along the vacuum direction.
+ efield_pos_max (float): The maximum position of the applied saw-shape electric field in dipole correction. In fractional units.
+ efield_pos_dec (float): The deceleration of the applied saw-shape electric field in dipole correction. In fractional units.
Returns:
A dictionary containing:
@@ -117,6 +123,14 @@ def abacus_cal_work_function(
input_params['calculation'] = 'scf'
input_params['out_pot'] = 2
+
+ if dipole_correction:
+ input_params['efield_flag'] = 1
+ input_params['dip_cor_flag'] = 1
+ input_params['efield_pos_max'] = efield_pos_max
+ input_params['efield_pos_dec'] = 0.1
+ input_params['efield_amp'] = 0.00
+
WriteInput(input_params, os.path.join(work_path, 'INPUT'))
run_abacus(work_path)
From fe2eb222a7b09808a928db3e110d30e6ecd30f76 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Thu, 16 Oct 2025 16:51:17 +0800
Subject: [PATCH 3/9] Update docs of abacus_cal_work_function
---
src/abacusagent/modules/submodules/work_function.py | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index a606538..1445411 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -108,7 +108,10 @@ def abacus_cal_work_function(
- elecstat_pot_work_function_work_path (Path): Path to the ABACUS job directory calculating electrostatic potential and work function.
- elecstat_pot_file (Path): Path to the cube file containing the electrostatic potential.
- averaged_elecstat_pot_plot (Path): Path to the plot of the averaged electrostatic potential.
- - work_function (float): The calculated work function in eV.
+ - work_function_results (list): A list of dictionary, where each dictionary contains 3 keys:
+ - 'work_function': calculated work function
+ - 'plateau_start_fractional': Fractional coordinate of start of the identified plateau in the given vacuum direction
+ - 'plateau_end_fractional': Fractional coordinate of end of the identified plateau in the given vacuum direction
"""
try:
is_valid, msg = check_abacus_inputs(abacus_inputs_dir)
From 079f784a86dc131bf16c037431a80c1d05447b72 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Thu, 16 Oct 2025 16:56:33 +0800
Subject: [PATCH 4/9] Fix typo
---
src/abacusagent/modules/submodules/work_function.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index 1445411..0fe439d 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -131,7 +131,7 @@ def abacus_cal_work_function(
input_params['efield_flag'] = 1
input_params['dip_cor_flag'] = 1
input_params['efield_pos_max'] = efield_pos_max
- input_params['efield_pos_dec'] = 0.1
+ input_params['efield_pos_dec'] = efield_pos_dec
input_params['efield_amp'] = 0.00
WriteInput(input_params, os.path.join(work_path, 'INPUT'))
From 2f738ff3780c0885392f669d8fc34c370fa11d49 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Fri, 17 Oct 2025 13:22:31 +0800
Subject: [PATCH 5/9] Add dipole correction
---
.../modules/submodules/work_function.py | 145 ++++++++++++++++--
src/abacusagent/modules/work_function.py | 9 +-
tests/integrate_test/test_work_function.py | 28 +++-
3 files changed, 166 insertions(+), 16 deletions(-)
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index 0fe439d..b03fc83 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -16,18 +16,18 @@ def identify_potential_plateaus(
threshold: float = 0.01
):
"""
- Identify plateaus in the electrostatic potential using directive of the electrostatic potential.
+ Identify plateaus in the electrostatic potential using derivative of the electrostatic potential.
"""
- pot_directives = []
+ pot_derivatives = []
n_points = len(averaged_potential)
stepsize = length / (n_points - 1)
for i in range(n_points):
backward_idx = i - 1
forward_idx = 0 if i == n_points - 1 else i + 1
- pot_directive = (averaged_potential[forward_idx] - averaged_potential[backward_idx]) / (stepsize * 2.0)
- pot_directives.append(pot_directive)
+ pot_derivative = (averaged_potential[forward_idx] - averaged_potential[backward_idx]) / (stepsize * 2.0)
+ pot_derivatives.append(pot_derivative)
- is_plateau = [abs(deriv) < threshold for deriv in pot_directives]
+ is_plateau = [abs(deriv) < threshold for deriv in pot_derivatives]
plateau_ranges = []
in_plateau, start_idx = False, None
@@ -70,12 +70,134 @@ def calculate_work_functions(averaged_potential: List, fermi_energy, length: flo
return work_function_results
+def round_coord_pbc1d(a, length):
+ a /= length
+ return (a - np.floor(a)) * length
+
+def dist_pbc1d(a, b, length):
+ a, b = round_coord_pbc1d(a, length), round_coord_pbc1d(b, length)
+ if a > b:
+ a, b = b, a
+ return min(b - a, a + length - b)
+
+def determine_efield_pos_max(stru: AbacusStru, vacuum_direction: Literal['x', 'y', 'z'] = 'z', threshold: float=3.0) -> float:
+ """
+ Automatically determine the maximum position of the applied saw-shape electric field in dipole correction.
+ """
+ def calculate_dist(ref_pos, atom_poses, mode=Literal['lower', 'higher']):
+ min_dist = None
+ if mode == 'lower':
+ for atom_pos in atom_poses:
+ if atom_pos < ref_pos:
+ dist = dist_pbc1d(ref_pos, atom_pos, length=cell_length)
+ if min_dist is None:
+ min_dist = dist
+ elif dist < min_dist:
+ min_dist = dist
+ elif mode == 'higher':
+ if atom_pos > ref_pos:
+ dist = dist_pbc1d(ref_pos, atom_pos, length=cell_length)
+ if min_dist is None:
+ min_dist = dist
+ elif dist < min_dist:
+ min_dist = dist
+ else:
+ raise ValueError("Invalid mode")
+
+ return min_dist
+
+ direction_map = {'x': 0, 'y': 1, 'z': 2}
+ direction = direction_map[vacuum_direction]
+ atom_positions_vac_dir = []
+ for atom_idx in range(stru.get_natoms()):
+ atom_positions_vac_dir.append(stru.get_coord()[atom_idx][direction])
+
+ cell_length = np.linalg.norm(stru.get_cell()[direction]) # Lattice parameter along the given vacuum direction
+
+ if cell_length - max(atom_positions_vac_dir) + min(atom_positions_vac_dir) < threshold:
+ # The slab crosses the boundary, and the vacuum lies with in the cell
+ stepsize = 1.0 # Angstrom
+ # Find lower boundary of the vacuum region
+ trial_pos = 1.0 # Angstrom
+ lower_boundary = None
+ while lower_boundary is None:
+ min_dist = calculate_dist(trial_pos, atom_positions_vac_dir, mode='lower')
+ if min_dist > threshold:
+ lower_boundary = trial_pos
+ elif trial_pos + stepsize < cell_length:
+ trial_pos += stepsize
+ else:
+ raise RuntimeError("Unable to find the lower boundary of the vacuum region")
+
+ trial_pos = cell_length - 1.0
+ upper_boundary = None
+ while upper_boundary is None:
+ min_dist = calculate_dist(trial_pos, atom_positions_vac_dir, mode='higher')
+ if min_dist > threshold:
+ upper_boundary = trial_pos
+ elif trial_pos - stepsize > 0:
+ trial_pos -= stepsize
+ else:
+ raise RuntimeError("Unable to find the upper boundary of the vacuum region")
+
+ if upper_boundary < lower_boundary - threshold:
+ print("There seems have no vacuum region. Check your structure and input arguments")
+ elif upper_boundary < lower_boundary:
+ print("Warning: The slab is too thick. The vacuum region should be enlarged")
+ pos = (upper_boundary + lower_boundary) / 2
+ else:
+ # The slab does not cross the boundary
+ if min(atom_positions_vac_dir) + cell_length - min(atom_positions_vac_dir) < threshold * 2:
+ print("Warning: The slab is too close to the boundary. The vacuum region should be enlarged")
+ pos = (min(atom_positions_vac_dir) + max(atom_positions_vac_dir) + cell_length) / 2 # Midpoint of leftmost atom (PBC image in the right cell) and rightmost atom
+ min_dist = pos - max(atom_positions_vac_dir)
+ if pos > cell_length:
+ pos -= cell_length
+
+ return pos / cell_length, min_dist
+
+def determine_efield_pos_max_scan(stru: AbacusStru, vacuum_direction: Literal['x', 'y', 'z'] = 'z', threshold: float=3.0):
+ """
+ Using simple scan to automatically determine the maximum position of the applied saw-shape electric field in dipole correction.
+ """
+ direction_map = {'x': 0, 'y': 1, 'z': 2}
+ direction = direction_map[vacuum_direction]
+ atom_positions_vac_dir = []
+ for atom_idx in range(stru.get_natoms()):
+ atom_positions_vac_dir.append(stru.get_coord()[atom_idx][direction])
+
+ cell_length = np.linalg.norm(stru.get_cell()[direction]) # Lattice parameter along the given vacuum direction
+
+ scan_pos, scan_stepsize, scan_min_dist_max = 0.0, 0.05, None
+ while scan_pos < 1.0:
+ min_dist = None
+ for atom_idx in range(stru.get_natoms()):
+ dist = dist_pbc1d(atom_positions_vac_dir[atom_idx], scan_pos * cell_length, cell_length)
+ if min_dist is None:
+ min_dist = dist
+ elif dist < min_dist:
+ min_dist = dist
+
+ if scan_min_dist_max is None:
+ scan_min_dist_max = min_dist
+ scan_min = scan_pos
+ elif scan_min_dist_max < min_dist:
+ scan_min_dist_max = min_dist
+ scan_min = scan_pos
+
+ scan_pos += scan_stepsize
+
+ if scan_min_dist_max > threshold:
+ return scan_min, scan_min_dist_max
+ else:
+ raise RuntimeError("No suitable position for maximum position of the applied saw-shape electric field found")
+
def plot_averaged_elecstat_pot(
averaged_elecstat_data,
work_path: Path,
axis: Literal['x', 'y', 'z'] = 'z',
plot_filename: Optional[str] = "elecstat_pot_profile.png"
-) -> Dict[str, Any]:
+) -> Path:
import matplotlib.pyplot as plt
plt.plot(averaged_elecstat_data['data'][:, 0], averaged_elecstat_data['data'][:, 1], label='Electrostatic Potential')
plt.xlim(0, 1)
@@ -83,6 +205,7 @@ def plot_averaged_elecstat_pot(
plt.ylabel("Electrostatic Potential (eV)")
plot_path = os.path.join(work_path, plot_filename)
plt.savefig(plot_path, dpi=300)
+ plt.close()
return plot_path
@@ -90,8 +213,6 @@ def abacus_cal_work_function(
abacus_inputs_dir: Path,
vacuum_direction: Literal['x', 'y', 'z'] = 'z',
dipole_correction: bool = False,
- efield_pos_max: float = 0.5,
- efield_pos_dec: float = 0.1,
) -> Dict[str, Any]:
"""
Calculate the electrostatic potential and work function using ABACUS.
@@ -100,8 +221,6 @@ def abacus_cal_work_function(
abacus_inputs_dir (Path): Path to the ABACUS input files, which contains the INPUT, STRU, KPT, and pseudopotential or orbital files.
vacuum_direction (Literal['x', 'y', 'z']): The direction of the vacuum.
dipole_correction (bool): Whether to apply dipole correction along the vacuum direction.
- efield_pos_max (float): The maximum position of the applied saw-shape electric field in dipole correction. In fractional units.
- efield_pos_dec (float): The deceleration of the applied saw-shape electric field in dipole correction. In fractional units.
Returns:
A dictionary containing:
@@ -121,6 +240,7 @@ def abacus_cal_work_function(
work_path = Path(generate_work_path()).absolute()
link_abacusjob(src=abacus_inputs_dir,dst=work_path,copy_files=["INPUT", "STRU"], exclude_directories=True)
input_params = ReadInput(os.path.join(work_path, 'INPUT'))
+ stru = AbacusStru.ReadStru(os.path.join(work_path, input_params.get('stru_file', 'STRU')))
if input_params.get('nspin', 1) not in [1, 2]:
raise ValueError('Only non spin-polarized and collinear spin-polarized calculation are supported for calculating electrostatic potential and work function')
@@ -130,8 +250,10 @@ def abacus_cal_work_function(
if dipole_correction:
input_params['efield_flag'] = 1
input_params['dip_cor_flag'] = 1
+
+ efield_pos_max, min_dist = determine_efield_pos_max(stru, vacuum_direction)
input_params['efield_pos_max'] = efield_pos_max
- input_params['efield_pos_dec'] = efield_pos_dec
+ input_params['efield_pos_dec'] = 0.1
input_params['efield_amp'] = 0.00
WriteInput(input_params, os.path.join(work_path, 'INPUT'))
@@ -148,7 +270,6 @@ def abacus_cal_work_function(
profile_result = profile1d(pot, axis=vacuum_direction, average=True)
profile_result['data'][:, 1] *= RY_TO_EV # Convert from Rydberg to eV
- stru = AbacusStru.ReadStru(os.path.join(work_path, input_params.get('stru_file', 'STRU')))
direction_map = {'x': 0, 'y': 1, 'z': 2}
length = np.linalg.norm(stru.get_cell()[direction_map[vacuum_direction]])
work_function_results = calculate_work_functions(profile_result['data'][:, 1],
diff --git a/src/abacusagent/modules/work_function.py b/src/abacusagent/modules/work_function.py
index e98cb32..bb4abfe 100644
--- a/src/abacusagent/modules/work_function.py
+++ b/src/abacusagent/modules/work_function.py
@@ -8,6 +8,7 @@
def abacus_cal_work_function(
abacus_inputs_dir: Path,
vacuum_direction: Literal['x', 'y', 'z'] = 'z',
+ dipole_correction: bool = False,
) -> Dict[str, Any]:
"""
Calculate the electrostatic potential and work function using ABACUS.
@@ -15,12 +16,16 @@ def abacus_cal_work_function(
Args:
abacus_inputs_dir (Path): Path to the ABACUS input files, which contains the INPUT, STRU, KPT, and pseudopotential or orbital files.
vacuum_direction (Literal['x', 'y', 'z']): The direction of the vacuum.
+ dipole_correction (bool): Whether to apply dipole correction along the vacuum direction.
Returns:
A dictionary containing:
- elecstat_pot_work_function_work_path (Path): Path to the ABACUS job directory calculating electrostatic potential and work function.
- elecstat_pot_file (Path): Path to the cube file containing the electrostatic potential.
- averaged_elecstat_pot_plot (Path): Path to the plot of the averaged electrostatic potential.
- - work_function (float): The calculated work function in eV.
+ - work_function_results (list): A list of dictionary, where each dictionary contains 3 keys:
+ - 'work_function': calculated work function
+ - 'plateau_start_fractional': Fractional coordinate of start of the identified plateau in the given vacuum direction
+ - 'plateau_end_fractional': Fractional coordinate of end of the identified plateau in the given vacuum direction
"""
- return _abacus_cal_work_function(abacus_inputs_dir, vacuum_direction)
+ return _abacus_cal_work_function(abacus_inputs_dir, vacuum_direction, dipole_correction)
diff --git a/tests/integrate_test/test_work_function.py b/tests/integrate_test/test_work_function.py
index c93a00d..d611b14 100644
--- a/tests/integrate_test/test_work_function.py
+++ b/tests/integrate_test/test_work_function.py
@@ -18,6 +18,9 @@ def setUp(self):
self.abacus_inputs_dir_al110 = Path(__file__).parent / 'abacus_inputs_dirs/Al110/'
self.stru_al110 = self.abacus_inputs_dir_al110 / 'STRU'
self.input_al110 = self.abacus_inputs_dir_al110 / 'INPUT_work_function'
+ self.abacus_inputs_dir_zno0001 = Path(__file__).parent / 'abacus_inputs_dirs/ZnO0001/'
+ self.stru_zno0001 = self.abacus_inputs_dir_zno0001 / 'STRU'
+ self.input_zno0001 = self.abacus_inputs_dir_zno0001 / 'INPUT_work_function'
self.original_cwd = os.getcwd()
os.chdir(self.test_path)
@@ -42,6 +45,27 @@ def test_abacus_cal_work_function_al110(self):
print(outputs)
self.assertIsInstance(outputs['averaged_elecstat_pot_plot'], get_path_type())
- self.assertAlmostEqual(outputs['work_function'], ref_results['work_function'], places=2)
+ self.assertEqual(len(outputs['work_function_results']), len(ref_results['work_function_results']))
+ for i in range(len(outputs['work_function_results'])):
+ self.assertAlmostEqual(outputs['work_function_results'][i]['work_function'], ref_results['work_function_results'][i]['work_function'], places=2)
-
\ No newline at end of file
+ def test_abacus_cal_work_function_zno0001_dipole_corr(self):
+ """
+ Calculate the work function of ZnO(0001) surface with dipole correction.
+ """
+ test_func_name = inspect.currentframe().f_code.co_name
+ ref_results = load_test_ref_result(test_func_name)
+
+ test_work_dir = self.test_path / test_func_name
+ shutil.copytree(self.abacus_inputs_dir_zno0001, test_work_dir)
+ shutil.copy2(self.stru_zno0001, test_work_dir / "STRU")
+ shutil.copy2(self.input_zno0001, test_work_dir / 'INPUT')
+
+ outputs = abacus_cal_work_function(test_work_dir, vacuum_direction='z', dipole_correction=True)
+
+ print(outputs)
+
+ self.assertIsInstance(outputs['averaged_elecstat_pot_plot'], get_path_type())
+ self.assertEqual(len(outputs['work_function_results']), len(ref_results['work_function_results']))
+ for i in range(len(outputs['work_function_results'])):
+ self.assertAlmostEqual(outputs['work_function_results'][i]['work_function'], ref_results['work_function_results'][i]['work_function'], places=2)
From c91609d09dd9ada45a448484d2539adabdb19b6d Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Fri, 17 Oct 2025 13:22:50 +0800
Subject: [PATCH 6/9] Update tests
---
.../ZnO0001/INPUT_work_function | 13 +
.../abacus_inputs_dirs/ZnO0001/O.upf | 1 +
.../ZnO0001/O_gga_6au_100Ry_2s2p1d.orb | 1 +
.../abacus_inputs_dirs/ZnO0001/STRU | 30 +
.../ZnO0001/Zn_ONCV_PBE_FR-1.0.upf | 1 +
.../ZnO0001/Zn_gga_9au_150Ry_4s2p2d1f.orb | 1 +
tests/integrate_test/data/ref_results.json | 15 +-
tests/integrate_test/pp_orbs/O.upf | 2681 +++++++++++++++++
.../pp_orbs/O_gga_6au_100Ry_2s2p1d.orb | 778 +++++
.../pp_orbs/Zn_ONCV_PBE_FR-1.0.upf | 2149 +++++++++++++
.../pp_orbs/Zn_gga_9au_150Ry_4s2p2d1f.orb | 2066 +++++++++++++
11 files changed, 7735 insertions(+), 1 deletion(-)
create mode 100644 tests/integrate_test/abacus_inputs_dirs/ZnO0001/INPUT_work_function
create mode 120000 tests/integrate_test/abacus_inputs_dirs/ZnO0001/O.upf
create mode 120000 tests/integrate_test/abacus_inputs_dirs/ZnO0001/O_gga_6au_100Ry_2s2p1d.orb
create mode 100644 tests/integrate_test/abacus_inputs_dirs/ZnO0001/STRU
create mode 120000 tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_ONCV_PBE_FR-1.0.upf
create mode 120000 tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_gga_9au_150Ry_4s2p2d1f.orb
create mode 100644 tests/integrate_test/pp_orbs/O.upf
create mode 100644 tests/integrate_test/pp_orbs/O_gga_6au_100Ry_2s2p1d.orb
create mode 100644 tests/integrate_test/pp_orbs/Zn_ONCV_PBE_FR-1.0.upf
create mode 100644 tests/integrate_test/pp_orbs/Zn_gga_9au_150Ry_4s2p2d1f.orb
diff --git a/tests/integrate_test/abacus_inputs_dirs/ZnO0001/INPUT_work_function b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/INPUT_work_function
new file mode 100644
index 0000000..c05c255
--- /dev/null
+++ b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/INPUT_work_function
@@ -0,0 +1,13 @@
+INPUT_PARAMETERS
+calculation scf
+symmetry 1
+ecutwfc 100
+scf_thr 1e-07
+scf_nmax 100
+smearing_method gauss
+smearing_sigma 0.015
+mixing_type broyden
+mixing_beta 0.8
+basis_type lcao
+ks_solver genelpa
+kspacing 0.14
diff --git a/tests/integrate_test/abacus_inputs_dirs/ZnO0001/O.upf b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/O.upf
new file mode 120000
index 0000000..11be588
--- /dev/null
+++ b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/O.upf
@@ -0,0 +1 @@
+../../pp_orbs/O.upf
\ No newline at end of file
diff --git a/tests/integrate_test/abacus_inputs_dirs/ZnO0001/O_gga_6au_100Ry_2s2p1d.orb b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/O_gga_6au_100Ry_2s2p1d.orb
new file mode 120000
index 0000000..18872c9
--- /dev/null
+++ b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/O_gga_6au_100Ry_2s2p1d.orb
@@ -0,0 +1 @@
+../../pp_orbs/O_gga_6au_100Ry_2s2p1d.orb
\ No newline at end of file
diff --git a/tests/integrate_test/abacus_inputs_dirs/ZnO0001/STRU b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/STRU
new file mode 100644
index 0000000..c531a82
--- /dev/null
+++ b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/STRU
@@ -0,0 +1,30 @@
+ATOMIC_SPECIES
+Zn 65.390000 Zn_ONCV_PBE_FR-1.0.upf
+O 15.999400 O.upf
+
+NUMERICAL_ORBITAL
+Zn_gga_9au_150Ry_4s2p2d1f.orb
+O_gga_6au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+ 3.23735102000 0.00000000000 0.00000000000
+ -1.61867551000 2.80362822429 0.00000000000
+ 0.00000000000 0.00000000000 20.88824520000
+
+ATOMIC_POSITIONS
+Cartesian
+
+Zn
+0.000000
+2
+ -0.00000001619 1.86908549220 4.23215023161 1 1 1
+ 1.61867552619 0.93454273208 1.62111958161 1 1 1
+
+O
+0.000000
+2
+ -0.00000001619 1.86908549220 0.98991106839 1 1 1
+ 1.61867552619 0.93454273208 3.60094171839 1 1 1
diff --git a/tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_ONCV_PBE_FR-1.0.upf b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_ONCV_PBE_FR-1.0.upf
new file mode 120000
index 0000000..13f045b
--- /dev/null
+++ b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_ONCV_PBE_FR-1.0.upf
@@ -0,0 +1 @@
+../../pp_orbs/Zn_ONCV_PBE_FR-1.0.upf
\ No newline at end of file
diff --git a/tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_gga_9au_150Ry_4s2p2d1f.orb b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_gga_9au_150Ry_4s2p2d1f.orb
new file mode 120000
index 0000000..7fcbf3b
--- /dev/null
+++ b/tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_gga_9au_150Ry_4s2p2d1f.orb
@@ -0,0 +1 @@
+../../pp_orbs/Zn_gga_9au_150Ry_4s2p2d1f.orb
\ No newline at end of file
diff --git a/tests/integrate_test/data/ref_results.json b/tests/integrate_test/data/ref_results.json
index 0c50d2f..f12d071 100644
--- a/tests/integrate_test/data/ref_results.json
+++ b/tests/integrate_test/data/ref_results.json
@@ -281,7 +281,20 @@
"test_abacus_cal_work_function_al110":
{
"result": {
- "work_function": 4.329085761761545
+ "work_function_results": [{"work_function": 4.328994681259157,
+ "plateau_start_fractional": 0.5637860082304527,
+ "plateau_end_fractional": 0.8353909465020576}]
+ }
+ },
+ "test_abacus_cal_work_function_zno0001_dipole_corr":
+ {
+ "result": {
+ "work_function_results": [{"work_function": 2.6146683619622704,
+ "plateau_start_fractional": 0.37109375,
+ "plateau_end_fractional": 0.62109375},
+ {"work_function": 7.8168926011874955,
+ "plateau_start_fractional": 0.73046875,
+ "plateau_end_fractional": 0.92578125}]
}
},
"test_abacus_cal_vacancy_formation_energy_gamma_tial":
diff --git a/tests/integrate_test/pp_orbs/O.upf b/tests/integrate_test/pp_orbs/O.upf
new file mode 100644
index 0000000..86a2e41
--- /dev/null
+++ b/tests/integrate_test/pp_orbs/O.upf
@@ -0,0 +1,2681 @@
+
+
+
+This pseudopotential file has been produced using the code
+ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann
+The code is available through a link at URL www.mat-simresearch.com.
+Documentation with the package provides a full discription of the
+input data below.
+
+
+While it is not required under the terms of the GNU GPL, it is
+suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+in any publication using these pseudopotentials.
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+O 8.00 1 2 4 upf
+#
+# n l f energy (Ha)
+1 0 2.00
+2 0 2.00
+2 1 4.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+2
+#
+# l, rc, ep, ncon, nbas, qcut
+0 1.35000 -0.88057 4 8 8.40000
+1 1.45000 -0.33187 4 8 9.30000
+2 1.25000 0.10000 4 8 6.00000
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+4 5 1.20000 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+0 2 1.00000
+1 2 1.00000
+2 1 1.00000
+#
+# MODEL CORE CHARGE
+# icmod, fcfact, rcfact
+3 4.00000 1.50000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+-12.00 12.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
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+5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
+5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
+5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
+5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
+5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
+6.0000 6.0100 6.0200 6.0300 6.0400 6.0500 6.0600 6.0700
+6.0800 6.0900 6.1000 6.1100 6.1200 6.1300 6.1400 6.1500
+6.1600 6.1700 6.1800 6.1900 6.2000 6.2100 6.2200 6.2300
+6.2400 6.2500 6.2600 6.2700 6.2800 6.2900 6.3000 6.3100
+6.3200 6.3300 6.3400 6.3500 6.3600 6.3700 6.3800 6.3900
+6.4000 6.4100 6.4200 6.4300 6.4400 6.4500 6.4600 6.4700
+6.4800 6.4900 6.5000 6.5100 6.5200 6.5300 6.5400 6.5500
+6.5600 6.5700 6.5800 6.5900 6.6000 6.6100 6.6200 6.6300
+6.6400 6.6500 6.6600 6.6700 6.6800 6.6900 6.7000 6.7100
+6.7200 6.7300 6.7400 6.7500 6.7600 6.7700 6.7800 6.7900
+6.8000 6.8100 6.8200 6.8300 6.8400 6.8500 6.8600 6.8700
+6.8800 6.8900 6.9000 6.9100 6.9200 6.9300 6.9400 6.9500
+6.9600 6.9700 6.9800 6.9900 7.0000 7.0100 7.0200 7.0300
+7.0400 7.0500 7.0600 7.0700 7.0800 7.0900 7.1000 7.1100
+7.1200 7.1300 7.1400 7.1500 7.1600 7.1700 7.1800 7.1900
+7.2000 7.2100 7.2200 7.2300 7.2400 7.2500 7.2600 7.2700
+7.2800 7.2900 7.3000 7.3100 7.3200 7.3300 7.3400 7.3500
+7.3600 7.3700 7.3800 7.3900 7.4000 7.4100 7.4200 7.4300
+7.4400 7.4500 7.4600 7.4700 7.4800 7.4900 7.5000 7.5100
+7.5200 7.5300 7.5400 7.5500 7.5600 7.5700 7.5800 7.5900
+7.6000 7.6100 7.6200 7.6300 7.6400 7.6500 7.6600 7.6700
+7.6800 7.6900 7.7000 7.7100 7.7200 7.7300 7.7400 7.7500
+7.7600 7.7700 7.7800 7.7900 7.8000 7.8100 7.8200 7.8300
+7.8400 7.8500 7.8600 7.8700 7.8800 7.8900 7.9000 7.9100
+7.9200 7.9300 7.9400 7.9500 7.9600 7.9700 7.9800 7.9900
+8.0000 8.0100 8.0200 8.0300 8.0400 8.0500 8.0600 8.0700
+8.0800 8.0900 8.1000 8.1100 8.1200 8.1300 8.1400 8.1500
+8.1600 8.1700 8.1800 8.1900 8.2000 8.2100 8.2200 8.2300
+8.2400 8.2500 8.2600 8.2700 8.2800 8.2900 8.3000 8.3100
+8.3200 8.3300 8.3400 8.3500 8.3600 8.3700 8.3800 8.3900
+8.4000 8.4100 8.4200 8.4300 8.4400 8.4500 8.4600 8.4700
+8.4800 8.4900 8.5000 8.5100 8.5200 8.5300 8.5400 8.5500
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diff --git a/tests/integrate_test/pp_orbs/O_gga_6au_100Ry_2s2p1d.orb b/tests/integrate_test/pp_orbs/O_gga_6au_100Ry_2s2p1d.orb
new file mode 100644
index 0000000..1645e92
--- /dev/null
+++ b/tests/integrate_test/pp_orbs/O_gga_6au_100Ry_2s2p1d.orb
@@ -0,0 +1,778 @@
+---------------------------------------------------------------------------
+Element O
+Energy Cutoff(Ry) 100
+Radius Cutoff(a.u.) 6
+Lmax 2
+Number of Sorbital--> 2
+Number of Porbital--> 2
+Number of Dorbital--> 1
+---------------------------------------------------------------------------
+SUMMARY END
+
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diff --git a/tests/integrate_test/pp_orbs/Zn_ONCV_PBE_FR-1.0.upf b/tests/integrate_test/pp_orbs/Zn_ONCV_PBE_FR-1.0.upf
new file mode 100644
index 0000000..5987852
--- /dev/null
+++ b/tests/integrate_test/pp_orbs/Zn_ONCV_PBE_FR-1.0.upf
@@ -0,0 +1,2149 @@
+
+
+
+ Zn_ONCV_PBE_FR-1.0.upf
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full description of the
+ input data below.
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+ -----
+
+ This pseudopotential was produced with the SG15 1.0 and/or 1.1
+ parameter sets, the Schlipf-Gygi norm-conserving pseudopotential
+ library. For details of the construction and testing of the
+ pseudopotential please refer to:
+
+ M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
+ http://dx.doi.org/10.1016/j.cpc.2015.05.011
+
+ The above authors kindly ask that you include this reference in all
+ publications associated to this pseudopotential.
+
+ Please note this fully-relativistic version does not employ the
+ above self-consistent procedure at the fully-relativistic level.
+
+ -----
+
+ This pseudopotential was produced by Peter Scherpelz for the purpose
+ of performing GW calculations with spin-orbit-coupling. Please see
+ the publication:
+
+ P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016)
+ http://dx.doi.org/10.1021/acs.jctc.6b00114
+
+ If you use these pseudopotentials in your work, we also kindly ask
+ that you cite the above publication.
+
+ -----
+
+ This work is licensed under the Creative Commons Attribution-ShareAlike
+ 4.0 International License. To view a copy of this license, visit
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+
+ The SG15 library is Copyright 2015 The Regents of the University of
+ California. Further modifications of these files are Copyright 2016
+ Peter Scherpelz.
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ Zn 30.00 3 4 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 6.00
+ 3 0 2.00
+ 3 1 6.00
+ 4 0 2.00
+ 3 2 10.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 2
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 1.97 -4.75 5 8 6.06
+ 1 2.06 -3.03 5 8 7.62
+ 2 2.06 -0.37 5 8 7.97
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 1.68 0.00
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 4.5281
+ 1 2 2.9870
+ 2 2 0.6579
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+ 0 0.00
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -5.00 3.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+ 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+ 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+ 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+ 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+ 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+ 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+ 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+ 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+ 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+ 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+ 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+ 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+ 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+ 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+ 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+ 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+ 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+ 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+ 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+ 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+ 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+ 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+ 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+ 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+ 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+ 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+ 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+ 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+ 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+ 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+ 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+ 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+ 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+ 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+ 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+ 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+ 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+ 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+ 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+ 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+ 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+ 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+ 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+ 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
+ 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
+ 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
+ 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
+ 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
+ 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
+ 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
+ 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
+ 6.0000 6.0100
+
+
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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+ 0.0100 0.0100
+
+
+
+ -5.4463836339E+01 -5.4462881586E+01 -5.4460257470E+01 -5.4455675925E+01
+ -5.4448848887E+01 -5.4439416599E+01 -5.4426982077E+01 -5.4411145070E+01
+ -5.4391531323E+01 -5.4367814475E+01 -5.4339729609E+01 -5.4307078888E+01
+ -5.4269730657E+01 -5.4227613825E+01 -5.4180709381E+01 -5.4129040607E+01
+ -5.4072663220E+01 -5.4011656235E+01 -5.3946114014E+01 -5.3876139680E+01
+ -5.3801839917E+01 -5.3723321017E+01 -5.3640686012E+01 -5.3554032703E+01
+ -5.3463452387E+01 -5.3369029114E+01 -5.3270839353E+01 -5.3168951905E+01
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+ -5.2605943266E+01 -5.2482910230E+01 -5.2356465004E+01 -5.2226623808E+01
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diff --git a/tests/integrate_test/pp_orbs/Zn_gga_9au_150Ry_4s2p2d1f.orb b/tests/integrate_test/pp_orbs/Zn_gga_9au_150Ry_4s2p2d1f.orb
new file mode 100644
index 0000000..90dfe0c
--- /dev/null
+++ b/tests/integrate_test/pp_orbs/Zn_gga_9au_150Ry_4s2p2d1f.orb
@@ -0,0 +1,2066 @@
+---------------------------------------------------------------------------
+Element Zn
+Energy Cutoff(Ry) 150.0
+Radius Cutoff(a.u.) 9
+Lmax 3
+Number of Sorbital--> 4
+Number of Porbital--> 2
+Number of Dorbital--> 2
+Number of Forbital--> 1
+---------------------------------------------------------------------------
+SUMMARY END
+
+Mesh 901
+dr 0.01
+ Type L N
+ 0 0 0
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+ 3.96898098115676e-03 3.87824957216898e-03 3.78456215575775e-03 3.68792703934185e-03
+ 3.58837995759622e-03 3.48598518429045e-03 3.38083632583776e-03 3.27305677988691e-03
+ 3.16279984614588e-03 3.05024848069306e-03 2.93561468925954e-03 2.81913855929287e-03
+ 2.70108693500187e-03 2.58175174395993e-03 2.46144798817651e-03 2.34051141676429e-03
+ 2.21929590137893e-03 2.09817053945605e-03 1.97751651383915e-03 1.85772374066531e-03
+ 1.73918734027945e-03 1.62230396848113e-03 1.50746804749620e-03 1.39506793771219e-03
+ 1.28548209238521e-03 1.17907523819543e-03 1.07619462469382e-03 9.77166385344216e-04
+ 8.82292052005468e-04 7.91845263346126e-04 7.06068705836558e-04 6.25171323654475e-04
+ 5.49325831081555e-04 4.78666557797751e-04 4.13287653944081e-04 3.53241677938306e-04
+ 2.98538585866408e-04 2.49145136861618e-04 2.04984724289071e-04 1.65937637823800e-04
+ 1.31841756703556e-04 1.02493669606873e-04 7.76502118220943e-05 5.70304056746903e-05
+ 4.03177856315159e-05 2.71630851681644e-05 1.71872583948777e-05 9.98480566578022e-06
+ 5.12736896152388e-06 2.16755980812877e-06 6.42979884013982e-07 8.03923152681807e-08
+ -0.00000000000000e+00
From 80d06175e2543fee9cf3f50ed34286e8da77eb41 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Mon, 20 Oct 2025 11:27:33 +0800
Subject: [PATCH 7/9] Use autoset of efield_pos_max and efield_pos_dec in
ABACUS
---
.../modules/submodules/work_function.py | 129 +-----------------
1 file changed, 2 insertions(+), 127 deletions(-)
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index b03fc83..2c1c7ab 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -70,128 +70,6 @@ def calculate_work_functions(averaged_potential: List, fermi_energy, length: flo
return work_function_results
-def round_coord_pbc1d(a, length):
- a /= length
- return (a - np.floor(a)) * length
-
-def dist_pbc1d(a, b, length):
- a, b = round_coord_pbc1d(a, length), round_coord_pbc1d(b, length)
- if a > b:
- a, b = b, a
- return min(b - a, a + length - b)
-
-def determine_efield_pos_max(stru: AbacusStru, vacuum_direction: Literal['x', 'y', 'z'] = 'z', threshold: float=3.0) -> float:
- """
- Automatically determine the maximum position of the applied saw-shape electric field in dipole correction.
- """
- def calculate_dist(ref_pos, atom_poses, mode=Literal['lower', 'higher']):
- min_dist = None
- if mode == 'lower':
- for atom_pos in atom_poses:
- if atom_pos < ref_pos:
- dist = dist_pbc1d(ref_pos, atom_pos, length=cell_length)
- if min_dist is None:
- min_dist = dist
- elif dist < min_dist:
- min_dist = dist
- elif mode == 'higher':
- if atom_pos > ref_pos:
- dist = dist_pbc1d(ref_pos, atom_pos, length=cell_length)
- if min_dist is None:
- min_dist = dist
- elif dist < min_dist:
- min_dist = dist
- else:
- raise ValueError("Invalid mode")
-
- return min_dist
-
- direction_map = {'x': 0, 'y': 1, 'z': 2}
- direction = direction_map[vacuum_direction]
- atom_positions_vac_dir = []
- for atom_idx in range(stru.get_natoms()):
- atom_positions_vac_dir.append(stru.get_coord()[atom_idx][direction])
-
- cell_length = np.linalg.norm(stru.get_cell()[direction]) # Lattice parameter along the given vacuum direction
-
- if cell_length - max(atom_positions_vac_dir) + min(atom_positions_vac_dir) < threshold:
- # The slab crosses the boundary, and the vacuum lies with in the cell
- stepsize = 1.0 # Angstrom
- # Find lower boundary of the vacuum region
- trial_pos = 1.0 # Angstrom
- lower_boundary = None
- while lower_boundary is None:
- min_dist = calculate_dist(trial_pos, atom_positions_vac_dir, mode='lower')
- if min_dist > threshold:
- lower_boundary = trial_pos
- elif trial_pos + stepsize < cell_length:
- trial_pos += stepsize
- else:
- raise RuntimeError("Unable to find the lower boundary of the vacuum region")
-
- trial_pos = cell_length - 1.0
- upper_boundary = None
- while upper_boundary is None:
- min_dist = calculate_dist(trial_pos, atom_positions_vac_dir, mode='higher')
- if min_dist > threshold:
- upper_boundary = trial_pos
- elif trial_pos - stepsize > 0:
- trial_pos -= stepsize
- else:
- raise RuntimeError("Unable to find the upper boundary of the vacuum region")
-
- if upper_boundary < lower_boundary - threshold:
- print("There seems have no vacuum region. Check your structure and input arguments")
- elif upper_boundary < lower_boundary:
- print("Warning: The slab is too thick. The vacuum region should be enlarged")
- pos = (upper_boundary + lower_boundary) / 2
- else:
- # The slab does not cross the boundary
- if min(atom_positions_vac_dir) + cell_length - min(atom_positions_vac_dir) < threshold * 2:
- print("Warning: The slab is too close to the boundary. The vacuum region should be enlarged")
- pos = (min(atom_positions_vac_dir) + max(atom_positions_vac_dir) + cell_length) / 2 # Midpoint of leftmost atom (PBC image in the right cell) and rightmost atom
- min_dist = pos - max(atom_positions_vac_dir)
- if pos > cell_length:
- pos -= cell_length
-
- return pos / cell_length, min_dist
-
-def determine_efield_pos_max_scan(stru: AbacusStru, vacuum_direction: Literal['x', 'y', 'z'] = 'z', threshold: float=3.0):
- """
- Using simple scan to automatically determine the maximum position of the applied saw-shape electric field in dipole correction.
- """
- direction_map = {'x': 0, 'y': 1, 'z': 2}
- direction = direction_map[vacuum_direction]
- atom_positions_vac_dir = []
- for atom_idx in range(stru.get_natoms()):
- atom_positions_vac_dir.append(stru.get_coord()[atom_idx][direction])
-
- cell_length = np.linalg.norm(stru.get_cell()[direction]) # Lattice parameter along the given vacuum direction
-
- scan_pos, scan_stepsize, scan_min_dist_max = 0.0, 0.05, None
- while scan_pos < 1.0:
- min_dist = None
- for atom_idx in range(stru.get_natoms()):
- dist = dist_pbc1d(atom_positions_vac_dir[atom_idx], scan_pos * cell_length, cell_length)
- if min_dist is None:
- min_dist = dist
- elif dist < min_dist:
- min_dist = dist
-
- if scan_min_dist_max is None:
- scan_min_dist_max = min_dist
- scan_min = scan_pos
- elif scan_min_dist_max < min_dist:
- scan_min_dist_max = min_dist
- scan_min = scan_pos
-
- scan_pos += scan_stepsize
-
- if scan_min_dist_max > threshold:
- return scan_min, scan_min_dist_max
- else:
- raise RuntimeError("No suitable position for maximum position of the applied saw-shape electric field found")
-
def plot_averaged_elecstat_pot(
averaged_elecstat_data,
work_path: Path,
@@ -244,16 +122,14 @@ def abacus_cal_work_function(
if input_params.get('nspin', 1) not in [1, 2]:
raise ValueError('Only non spin-polarized and collinear spin-polarized calculation are supported for calculating electrostatic potential and work function')
+ direction_map = {'x': 0, 'y': 1, 'z': 2}
input_params['calculation'] = 'scf'
input_params['out_pot'] = 2
+ input_params['efield_dir'] = direction_map[vacuum_direction]
if dipole_correction:
input_params['efield_flag'] = 1
input_params['dip_cor_flag'] = 1
-
- efield_pos_max, min_dist = determine_efield_pos_max(stru, vacuum_direction)
- input_params['efield_pos_max'] = efield_pos_max
- input_params['efield_pos_dec'] = 0.1
input_params['efield_amp'] = 0.00
WriteInput(input_params, os.path.join(work_path, 'INPUT'))
@@ -270,7 +146,6 @@ def abacus_cal_work_function(
profile_result = profile1d(pot, axis=vacuum_direction, average=True)
profile_result['data'][:, 1] *= RY_TO_EV # Convert from Rydberg to eV
- direction_map = {'x': 0, 'y': 1, 'z': 2}
length = np.linalg.norm(stru.get_cell()[direction_map[vacuum_direction]])
work_function_results = calculate_work_functions(profile_result['data'][:, 1],
fermi_energy=metrics['efermi'],
From 01e5eac1fbc36f2039a19820876afef27212ddc5 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Mon, 20 Oct 2025 15:53:30 +0800
Subject: [PATCH 8/9] Update input parameter setting in work function
calculation
---
src/abacusagent/modules/submodules/work_function.py | 6 ++++--
1 file changed, 4 insertions(+), 2 deletions(-)
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index 2c1c7ab..f328d12 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -125,13 +125,15 @@ def abacus_cal_work_function(
direction_map = {'x': 0, 'y': 1, 'z': 2}
input_params['calculation'] = 'scf'
input_params['out_pot'] = 2
- input_params['efield_dir'] = direction_map[vacuum_direction]
if dipole_correction:
input_params['efield_flag'] = 1
input_params['dip_cor_flag'] = 1
+ input_params['efield_dir'] = direction_map[vacuum_direction]
input_params['efield_amp'] = 0.00
-
+ input_params['efield_pos_max'] = None
+ input_params['efield_pos_dec'] = None
+
WriteInput(input_params, os.path.join(work_path, 'INPUT'))
run_abacus(work_path)
From f5cb91848b2515006f2fe62d60db5c0c8149f788 Mon Sep 17 00:00:00 2001
From: ahxbcn <2092233074@qq.com>
Date: Tue, 21 Oct 2025 11:37:14 +0800
Subject: [PATCH 9/9] Update docstring of work function tool
---
src/abacusagent/modules/submodules/work_function.py | 5 +++--
src/abacusagent/modules/work_function.py | 5 +++--
2 files changed, 6 insertions(+), 4 deletions(-)
diff --git a/src/abacusagent/modules/submodules/work_function.py b/src/abacusagent/modules/submodules/work_function.py
index f328d12..742d082 100644
--- a/src/abacusagent/modules/submodules/work_function.py
+++ b/src/abacusagent/modules/submodules/work_function.py
@@ -98,14 +98,15 @@ def abacus_cal_work_function(
Args:
abacus_inputs_dir (Path): Path to the ABACUS input files, which contains the INPUT, STRU, KPT, and pseudopotential or orbital files.
vacuum_direction (Literal['x', 'y', 'z']): The direction of the vacuum.
- dipole_correction (bool): Whether to apply dipole correction along the vacuum direction.
+ dipole_correction (bool): Whether to apply dipole correction along the vacuum direction. For polar slabs, it is recommended to enable dipole correction.
Returns:
A dictionary containing:
- elecstat_pot_work_function_work_path (Path): Path to the ABACUS job directory calculating electrostatic potential and work function.
- elecstat_pot_file (Path): Path to the cube file containing the electrostatic potential.
- averaged_elecstat_pot_plot (Path): Path to the plot of the averaged electrostatic potential.
- - work_function_results (list): A list of dictionary, where each dictionary contains 3 keys:
+ - work_function_results (list): A list of 1 or 2 dictionary. If dipole correction is not used, only 1 dictionaray will be returned.
+ If dipole correction is used, there will be 2 dictionarys for calculated work function of 2 surfaces of the slab. Each dictionary contains 3 keys:
- 'work_function': calculated work function
- 'plateau_start_fractional': Fractional coordinate of start of the identified plateau in the given vacuum direction
- 'plateau_end_fractional': Fractional coordinate of end of the identified plateau in the given vacuum direction
diff --git a/src/abacusagent/modules/work_function.py b/src/abacusagent/modules/work_function.py
index bb4abfe..bdecc83 100644
--- a/src/abacusagent/modules/work_function.py
+++ b/src/abacusagent/modules/work_function.py
@@ -16,14 +16,15 @@ def abacus_cal_work_function(
Args:
abacus_inputs_dir (Path): Path to the ABACUS input files, which contains the INPUT, STRU, KPT, and pseudopotential or orbital files.
vacuum_direction (Literal['x', 'y', 'z']): The direction of the vacuum.
- dipole_correction (bool): Whether to apply dipole correction along the vacuum direction.
+ dipole_correction (bool): Whether to apply dipole correction along the vacuum direction. For polar slabs, it is recommended to enable dipole correction.
Returns:
A dictionary containing:
- elecstat_pot_work_function_work_path (Path): Path to the ABACUS job directory calculating electrostatic potential and work function.
- elecstat_pot_file (Path): Path to the cube file containing the electrostatic potential.
- averaged_elecstat_pot_plot (Path): Path to the plot of the averaged electrostatic potential.
- - work_function_results (list): A list of dictionary, where each dictionary contains 3 keys:
+ - work_function_results (list): A list of 1 or 2 dictionary. If dipole correction is not used, only 1 dictionaray will be returned.
+ If dipole correction is used, there will be 2 dictionarys for calculated work function of 2 surfaces of the slab. Each dictionary contains 3 keys:
- 'work_function': calculated work function
- 'plateau_start_fractional': Fractional coordinate of start of the identified plateau in the given vacuum direction
- 'plateau_end_fractional': Fractional coordinate of end of the identified plateau in the given vacuum direction