diff --git a/.github/workflows/interface.yml b/.github/workflows/interface.yml
new file mode 100644
index 00000000000..d45680dbd57
--- /dev/null
+++ b/.github/workflows/interface.yml
@@ -0,0 +1,293 @@
+name: interface
+
+on:
+ workflow_dispatch:
+
+jobs:
+ wannier-interface:
+ name: "wannier interface — ${{ matrix.name }}"
+ runs-on: ubuntu-latest
+ strategy:
+ fail-fast: false
+ matrix:
+ include:
+ - name: basic (LCAO)
+ script: example_basic.py
+ prefix: Bi2Se3_basic
+ basis: lcao
+ - name: pw (Plane Wave)
+ script: example_pw.py
+ prefix: Bi2Se3_pw
+ basis: pw
+ - name: advance (LCAO)
+ script: example_advance.py
+ prefix: Bi2Se3_advanced
+ basis: lcao
+
+ steps:
+ - name: Checkout repository
+ uses: actions/checkout@v4
+
+ - name: Set up Python 3.10
+ uses: actions/setup-python@v5
+ with:
+ python-version: "3.10"
+
+ - name: Install abacusw90
+ run: |
+ python -m pip install --upgrade pip
+ pip install -e .
+
+ - name: Confirm no wannier90.x in environment
+ run: |
+ if command -v wannier90.x 2>/dev/null; then
+ echo "::error::wannier90.x found — CI must test WITHOUT external binaries"
+ exit 1
+ fi
+ echo "OK: no wannier90.x (dryrun mode)"
+
+ # ================================================================
+ # Shared mock + patch
+ # NOTE: env: MUST be a sibling of run: (same indent level).
+ # run: uses block scalar literal (|) so the heredoc inside
+ # is passed to bash with YAML indentation stripped.
+ # ================================================================
+ - name: Create mock data & patch script
+ env:
+ SCRIPT: ${{ matrix.script }}
+ PREFIX: ${{ matrix.prefix }}
+ run: |
+ python3 << 'PYEOF'
+ import os, re, textwrap
+
+ script = os.environ["SCRIPT"]
+ prefix = os.environ["PREFIX"]
+
+ # ── 1. Patch the example script ────────────────────────
+ with open(script) as f:
+ src = f.read()
+
+ src = src.replace("DRY_RUN = False", "DRY_RUN = True")
+
+ src = re.sub(
+ r"\s*job\.step0_run_scf\([^)]*\)",
+ " # [CI:skip] step0_run_scf — no ABACUS in this environment",
+ src,
+ flags=re.DOTALL,
+ )
+
+ src = src.replace(
+ "job.step1_generate_wannier_win()",
+ "# [CI:skip] step1_generate_wannier_win — no wannier90.x in this environment",
+ )
+
+ with open(script, "w") as f:
+ f.write(src)
+ print(f"[patch] {script}")
+
+ # ── 2. Create work directories ─────────────────────────
+ for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
+ os.makedirs(d, exist_ok=True)
+
+ # ── 3. Mock STRU (scf/ + wannier/) ────────────────────
+ stru = textwrap.dedent("""\
+ ATOMIC_SPECIES
+ Bi 208.980 Bi.upf
+ Se 78.960 Se.upf
+
+ LATTICE_CONSTANT
+ 1.0
+
+ LATTICE_VECTORS
+ -2.069 -3.583614 0.0
+ 2.069 -3.583614 0.0
+ 0.000 2.389075 9.546667
+
+ ATOMIC_POSITIONS
+ Direct
+
+ Bi
+ 0.399 0.399 0.697 1 1 1
+ 0.601 0.601 0.303 1 1 1
+
+ Se
+ 0.000 0.000 0.500 1 1 1
+ 0.206 0.206 0.118 1 1 1
+ 0.794 0.794 0.882 1 1 1
+ """)
+ for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
+ p = os.path.join(d, "STRU")
+ with open(p, "w") as f:
+ f.write(stru)
+ print(f"[mock] {p}")
+
+ # ── 4. Mock wannier90.nnkp ────────────────────────────
+ nbands = 20
+ nk = 64 # 4 × 4 × 4
+ nntot = 14
+
+ lines = [
+ f" {nbands}", "! num_bands",
+ f" {nk}", "! num_kpts",
+ " 4 4 4", "! mp_grid",
+ ]
+ for ix in range(4):
+ for iy in range(4):
+ for iz in range(4):
+ lines.append(f" {ix/4:.15f} {iy/4:.15f} {iz/4:.15f}")
+
+ lines.append(f" {nntot}")
+ lines.append("! nntot")
+ for ik in range(nk):
+ lines.append(f" {nntot}")
+ for ib in range(nntot):
+ lines.append(f" {(ik + ib) % nk + 1}")
+ lines.append(f" {nntot}")
+ for ib in range(nntot):
+ lines.append(" 0 0 0")
+
+ lines += [
+ f" {nbands}", "! num_exclude_bands",
+ " 30", "! num_wann",
+ " 6", "! num_proj",
+ ]
+ for proj in ["Bi : pz","Bi : px","Bi : py",
+ "Se : pz","Se : px","Se : py"]:
+ lines.append(f" {proj}")
+
+ nnkp = os.path.join(prefix, "wannier", "wannier90.nnkp")
+ with open(nnkp, "w") as f:
+ f.write("\n".join(lines) + "\n")
+ print(f"[mock] {nnkp} ({len(lines)} lines)")
+
+ # ── 5. Mock PP & ORB files ─────────────────────────────
+ orb_dir = "tests/PP_ORB/for_interface/Wannier90_interface"
+ os.makedirs(orb_dir, exist_ok=True)
+ for name in ["Bi.upf", "Se.upf", "Bi.orb", "Se.orb"]:
+ p = os.path.join(orb_dir, name)
+ with open(p, "w") as f:
+ f.write("# mock for CI dryrun\n")
+ print(f"[mock] {p}")
+
+ print("\n[done] all mocks ready")
+ PYEOF
+
+ # ================================================================
+ # Run
+ # ================================================================
+ - name: Run ${{ matrix.script }} — dryrun
+ run: python ${{ matrix.script }} 2>&1 | tee run.log
+
+ # ================================================================
+ # Validate
+ # ================================================================
+ - name: Check dryrun completion banner
+ run: |
+ if grep -q "DRY RUN COMPLETE" run.log; then
+ echo " [OK] dryrun banner found"
+ else
+ echo " [FAIL] 'DRY RUN COMPLETE' not found — script may have crashed"
+ exit 1
+ fi
+
+ - name: Validate generated files (${{ matrix.name }})
+ run: |
+ W="${{ matrix.prefix }}/wannier"
+ ERR=0
+
+ check() {
+ if [ -f "$1" ]; then
+ echo " [OK] $1 ($(wc -c < "$1") bytes)"
+ else
+ echo " [FAIL] $1 (not found)"
+ ERR=1
+ fi
+ }
+
+ echo "=========================================="
+ echo " NSCF input files (from step2)"
+ echo "=========================================="
+ check "$W/INPUT"
+ check "$W/KPT"
+ check "$W/STRU"
+
+ if [ -f "$W/INPUT" ]; then
+ echo ""
+ echo "--- INPUT keyword checks ---"
+ for key in "calculation" "towannier90" "nspin"; do
+ if grep -qi "$key" "$W/INPUT"; then
+ echo " [OK] INPUT contains '$key'"
+ else
+ echo " [FAIL] INPUT missing '$key'"
+ ERR=1
+ fi
+ done
+ if grep -qi "gamma_only" "$W/INPUT"; then
+ echo " [FAIL] INPUT contains 'gamma_only' — forbidden!"
+ ERR=1
+ else
+ echo " [OK] INPUT does NOT contain 'gamma_only'"
+ fi
+ fi
+
+ echo ""
+ echo "--- Basis-specific checks (${{ matrix.basis }}) ---"
+ if [ "${{ matrix.basis }}" = "pw" ]; then
+ if grep -qi "orbital_file\|orbital_dir" "$W/INPUT"; then
+ echo " [FAIL] PW INPUT contains orbital_file/orbital_dir"
+ ERR=1
+ else
+ echo " [OK] PW INPUT does NOT contain orbital_file/orbital_dir"
+ fi
+ else
+ if grep -qi "orbital_file\|orbital_dir" "$W/INPUT"; then
+ echo " [OK] LCAO INPUT contains orbital_file/orbital_dir"
+ else
+ echo " [WARN] LCAO INPUT missing orbital references (may be in STRU)"
+ fi
+ fi
+
+ if [ -f "$W/KPT" ]; then
+ echo ""
+ klines=$(wc -l < "$W/KPT")
+ if [ "$klines" -gt 5 ]; then
+ echo " [OK] KPT has $klines lines (reasonable)"
+ else
+ echo " [FAIL] KPT too short ($klines lines)"
+ ERR=1
+ fi
+ fi
+
+ echo ""
+ if [ "$ERR" -ne 0 ]; then
+ echo "=========================================="
+ echo " VALIDATION FAILED"
+ echo "=========================================="
+ exit 1
+ fi
+ echo "=========================================="
+ echo " ALL CHECKS PASSED (${{ matrix.name }})"
+ echo "=========================================="
+
+ # ================================================================
+ # Debug (always runs, even on failure)
+ # ================================================================
+ - name: Show full script output
+ if: always()
+ run: cat run.log
+
+ - name: Show generated INPUT
+ if: always()
+ run: |
+ f="${{ matrix.prefix }}/wannier/INPUT"
+ if [ -f "$f" ]; then echo "=== $f ==="; cat "$f"; else echo "$f not found"; fi
+
+ - name: Show generated KPT (first 20 lines)
+ if: always()
+ run: |
+ f="${{ matrix.prefix }}/wannier/KPT"
+ if [ -f "$f" ]; then echo "=== $f (first 20 lines) ==="; head -20 "$f"; else echo "$f not found"; fi
+
+ - name: List all generated files
+ if: always()
+ run: find ${{ matrix.prefix }} -type f | sort
diff --git a/interfaces/Wannier90_interface/README.md b/interfaces/Wannier90_interface/README.md
index d959c333ec3..ff2ba9e71ae 100644
--- a/interfaces/Wannier90_interface/README.md
+++ b/interfaces/Wannier90_interface/README.md
@@ -1,6 +1,5 @@
-# Wannier90 Interface
-
-This directory contains the interface between ABACUS and Wannier90, an open-source code for generating maximally localized Wannier functions (MLWFs) and using them for various electronic structure calculations.
+# A Brief Introduction to ABACUS Wannier90 Interface
+This package provides a user-friendly Python interface: abacusw90 to bridge **ABACUS** (Atomic-scale Simulation Package) with **Wannier90**. It automates the workflow of generating Maximally Localized Wannier Functions (MLWFs) and tight-binding models from ABACUS calculations.
## What is Wannier90?
@@ -18,20 +17,20 @@ Wannier functions are particularly useful for:
- Spectroscopy calculations
- Model Hamiltonian construction
-## ABACUS-Wannier90 Interface
+## ABACUS-Wannier90 Interface: abacusw90
-The ABACUS-Wannier90 interface allows ABACUS to generate the necessary files for Wannier90, including:
+The abacusw90 package allows ABACUS to generate the necessary files for Wannier90, including:
- `*.amn` files: Overlap matrix between Bloch functions and Wannier functions
- `*.mmn` files: Overlap matrix between Bloch functions at neighboring k-points
- `UNK*` files: Bloch wavefunctions
-### Key Features of the Interface
-
-- **Support for both plane wave (PW) and LCAO basis sets**
-- **Compatibility with Wannier90's input file format**
-- **Automated generation of Wannier90 input files**
-- **Seamless integration with Wannier90's workflow**
+## Key features
+- **Various Basis Sets**: Support for both plane wave (PW) and LCAO basis sets.
+- **Automated Workflow**: Handles the core coupling pipeline (Steps 3-5 of the standard tutorial workflow).
+- **Input Generation**: Automatically generates `wannier90.win`, `INPUT`, `KPT`, and `STRU` files.
+- **Method Support**: Supports the recommended `wannier_method = 2` for efficient overlap matrix calculation.
+- **Spin-Orbit Coupling**: Full support for SOC calculations (`nspin=4`, `lspinorb=1`).
## Examples
@@ -62,54 +61,84 @@ This directory contains three examples demonstrating different use cases of the
- **Purpose**: Demonstrates Wannier90 calculation using LCAO basis set in plane wave mode
- **Input Files**: Similar to 01_lcao, but configured for LCAO in plane wave mode
-## How to Use the Interface
-
-### Prerequisites
-
-1. **Install Wannier90**: Follow the installation instructions on the [Wannier90 website](http://www.wannier.org/)
-2. **Set up ABACUS**: Ensure ABACUS is compiled with Wannier90 support
-3. **Prepare input files**: Create ABACUS input files and Wannier90 input files
-
-### Basic Workflow
-
-1. **Prepare Wannier90 input file** (`diamond.win`)
-2. **Run Wannier90 preprocessing**:
- ```bash
- wannier90 -pp diamond.win
- ```
- This will generate `diamond.nnkp` file
-
-3. **Run ABACUS SCF calculation**:
- - No need for `diamond.nnkp` file in this step
- - This will generate the converged charge density
-
-4. **Run ABACUS NSCF calculation**:
- - Include `diamond.nnkp` file in the calculation directory
- - Use a k-point grid similar to what's defined in `diamond.win`
- - This will generate `diamond.amn`, `diamond.mmn`, and `UNK*` files in the OUT.* directory
-
-5. **Run Wannier90**:
- - Copy `diamond.amn`, `diamond.mmn`, and `UNK*` files to the Wannier90 directory
- - Ensure `wvfn_formatted = .true.` is set in `diamond.win`
- - Run:
- ```bash
- wannier90 diamond.win
- ```
- - This will generate the maximally localized Wannier functions
-
-### Important Notes
+# How to Use abacusw90
+## Installation
+```bash
+pip install .
+# Or for development
+pip install -e .
+```
+## Workflow Scope
+This interface automates the technical coupling steps between ABACUS and Wannier90. In the context of the standard tutorial workflow, it covers the following stages:
+| Step | Description | Responsibility |
+| :--- | :--- | :--- |
+| **Automated** | **Step 1**: ABACUS SCF Calculation | **Interface Step 0** |
+| **Prerequisite** | **Step 2**: Determine Energy Windows | User provides `dis_win` parameters |
+| **Automated** | **Step 3**: Generate `wannier90.win` & Run `-pp` | **Interface Step 1** |
+| **Automated** | **Step 4**: ABACUS NSCF (Interface Mode) | **Interface Step 2 & 3** |
+| **Automated** | **Step 5**: Wannier90 Minimization | **Interface Step 4** |
+| **Post-process** | **Step 6**: WannierTools Analysis | User (Downstream tool) |
+## Quick Start
+Here is an example of generating Wannier functions for Bi2Se3:
+```python
+from abacusw90 import ABACUSWannier90
+# 1. Initialize
+# Assumes 'scf_dir' contains results from Step 1 (CHG, HR files)
+job = ABACUSWannier90(work_dir="./Bi2Se3_wannier", scf_dir="./Bi2Se3_scf")
+# 2. Define Structure
+lattice = [[-2.069, -3.583614, 0.0], [2.069, -3.583614, 0.0], [0.0, 2.389075, 9.546667]]
+atoms = [
+ {"name": "Bi", "pos": [0.399, 0.399, 0.697]},
+ {"name": "Bi", "pos": [0.601, 0.601, 0.303]},
+ # ... (other atoms)
+]
+job.set_structure(lattice, atoms)
+# 3. Configure Wannier90
+# Parameters usually determined in Step 2 (Band structure analysis)
+job.set_wannier_parameters(
+ num_wann=30,
+ num_bands=100,
+ projections=["Bi : pz; px; py", "Se : pz; px; py"],
+ dis_win_min=3.0,
+ dis_win_max=18.0,
+ dis_froz_min=3.0,
+ dis_froz_max=14.8,
+ mp_grid=[4, 4, 4],
+ kpath=[
+ {"start_label": "G", "start_pos": [0,0,0], "end_label": "Z", "end_pos": [0,0,0.5]}
+ ]
+)
+# 4. Configure ABACUS
+job.set_abacus_parameters(ecutwfc=100, nbands=100, lspinorb=1)
+# 5. Run Automation (Covers Tutorial Steps 3, 4, 5)
+job.run()
+```
+
+## Detailed Workflow Steps
+The `run()` method executes the following automated sequence:
+1. **Generate Inputs & Preprocess**: Write `wannier90.win` and execute `wannier90 -pp` to generate `.nnkp`.
+2. **Prepare ABACUS**: Parse `.nnkp` to generate ABACUS `KPT`, `INPUT`, and `STRU` files. Copy SCF charge densities.
+3. **Run ABACUS Interface**: Execute ABACUS in NSCF mode with `towannier90=1`. This generates `mmn`, `amn`, `eig` files.
+4. **Run Wannier90**: Execute `wannier90.x` to compute MLWFs and output `wannier90_hr.dat`.
+
+## Requirements
+- **ABACUS**: v3.0 or higher (with Wannier90 interface support).
+- **Wannier90**: v3.0 or higher.
+- **Python**: 3.8+
+
+# Important Notes
- The k-point grid in the ABACUS NSCF calculation must match the one in the Wannier90 input file
- Set `wvfn_formatted = .true.` in the Wannier90 input file to ensure compatibility with ABACUS output
- For LCAO calculations, ensure that the orbital basis set is appropriate for the Wannier functions you want to generate
-## Troubleshooting
+# Troubleshooting
- **Files not found**: Ensure ABACUS is generating `*.amn`, `*.mmn`, and `UNK*` files in the OUT.* directory
- **Wannier90 cannot read ABACUS output**: Check that `wvfn_formatted = .true.` is set in the Wannier90 input file
- **Convergence issues**: Ensure the SCF and NSCF calculations are properly converged
-## References
+# References
- **Wannier90 website**: [http://www.wannier.org/](http://www.wannier.org/)
- **Wannier90 paper**: A. A. Mostofi et al., *Comput. Phys. Commun.* **185**, 2309 (2014)
diff --git a/interfaces/Wannier90_interface/abacusw90/README.md b/interfaces/Wannier90_interface/abacusw90/README.md
new file mode 100644
index 00000000000..ff2ba9e71ae
--- /dev/null
+++ b/interfaces/Wannier90_interface/abacusw90/README.md
@@ -0,0 +1,145 @@
+# A Brief Introduction to ABACUS Wannier90 Interface
+This package provides a user-friendly Python interface: abacusw90 to bridge **ABACUS** (Atomic-scale Simulation Package) with **Wannier90**. It automates the workflow of generating Maximally Localized Wannier Functions (MLWFs) and tight-binding models from ABACUS calculations.
+
+## What is Wannier90?
+
+Wannier90 is an open-source code that calculates maximally localized Wannier functions (MLWFs) from first-principles calculations. It is designed to:
+
+- Generate maximally localized Wannier functions
+- Calculate band structures and density of states
+- Compute Berry phases and orbital magnetization
+- Provide a basis for tight-binding models
+- Support various first-principles calculation codes through interfaces
+
+Wannier functions are particularly useful for:
+- Electronic structure calculations
+- Transport properties
+- Spectroscopy calculations
+- Model Hamiltonian construction
+
+## ABACUS-Wannier90 Interface: abacusw90
+
+The abacusw90 package allows ABACUS to generate the necessary files for Wannier90, including:
+
+- `*.amn` files: Overlap matrix between Bloch functions and Wannier functions
+- `*.mmn` files: Overlap matrix between Bloch functions at neighboring k-points
+- `UNK*` files: Bloch wavefunctions
+
+## Key features
+- **Various Basis Sets**: Support for both plane wave (PW) and LCAO basis sets.
+- **Automated Workflow**: Handles the core coupling pipeline (Steps 3-5 of the standard tutorial workflow).
+- **Input Generation**: Automatically generates `wannier90.win`, `INPUT`, `KPT`, and `STRU` files.
+- **Method Support**: Supports the recommended `wannier_method = 2` for efficient overlap matrix calculation.
+- **Spin-Orbit Coupling**: Full support for SOC calculations (`nspin=4`, `lspinorb=1`).
+
+## Examples
+
+This directory contains three examples demonstrating different use cases of the ABACUS-Wannier90 interface:
+
+### 1. 01_lcao
+- **System**: Diamond (C)
+- **Basis**: LCAO (Linear Combination of Atomic Orbitals)
+- **Purpose**: Demonstrates Wannier90 calculation using LCAO basis set
+- **Input Files**:
+ - `INPUT-scf`: ABACUS input file for SCF calculation
+ - `INPUT-nscf`: ABACUS input file for NSCF calculation
+ - `KPT-scf`: k-point sampling file for SCF calculation
+ - `KPT-nscf`: k-point sampling file for NSCF calculation
+ - `STRU`: Crystal structure file for diamond
+ - `diamond.win`: Wannier90 input file
+ - `diamond.nnkp`: Wannier90 preprocessing file
+
+### 2. 02_pw
+- **System**: Diamond (C)
+- **Basis**: Plane wave (PW)
+- **Purpose**: Demonstrates Wannier90 calculation using plane wave basis set
+- **Input Files**: Similar to 01_lcao, but configured for plane wave basis
+
+### 3. 03_lcao_in_pw
+- **System**: Diamond (C)
+- **Basis**: LCAO in plane wave mode
+- **Purpose**: Demonstrates Wannier90 calculation using LCAO basis set in plane wave mode
+- **Input Files**: Similar to 01_lcao, but configured for LCAO in plane wave mode
+
+# How to Use abacusw90
+## Installation
+```bash
+pip install .
+# Or for development
+pip install -e .
+```
+## Workflow Scope
+This interface automates the technical coupling steps between ABACUS and Wannier90. In the context of the standard tutorial workflow, it covers the following stages:
+| Step | Description | Responsibility |
+| :--- | :--- | :--- |
+| **Automated** | **Step 1**: ABACUS SCF Calculation | **Interface Step 0** |
+| **Prerequisite** | **Step 2**: Determine Energy Windows | User provides `dis_win` parameters |
+| **Automated** | **Step 3**: Generate `wannier90.win` & Run `-pp` | **Interface Step 1** |
+| **Automated** | **Step 4**: ABACUS NSCF (Interface Mode) | **Interface Step 2 & 3** |
+| **Automated** | **Step 5**: Wannier90 Minimization | **Interface Step 4** |
+| **Post-process** | **Step 6**: WannierTools Analysis | User (Downstream tool) |
+## Quick Start
+Here is an example of generating Wannier functions for Bi2Se3:
+```python
+from abacusw90 import ABACUSWannier90
+# 1. Initialize
+# Assumes 'scf_dir' contains results from Step 1 (CHG, HR files)
+job = ABACUSWannier90(work_dir="./Bi2Se3_wannier", scf_dir="./Bi2Se3_scf")
+# 2. Define Structure
+lattice = [[-2.069, -3.583614, 0.0], [2.069, -3.583614, 0.0], [0.0, 2.389075, 9.546667]]
+atoms = [
+ {"name": "Bi", "pos": [0.399, 0.399, 0.697]},
+ {"name": "Bi", "pos": [0.601, 0.601, 0.303]},
+ # ... (other atoms)
+]
+job.set_structure(lattice, atoms)
+# 3. Configure Wannier90
+# Parameters usually determined in Step 2 (Band structure analysis)
+job.set_wannier_parameters(
+ num_wann=30,
+ num_bands=100,
+ projections=["Bi : pz; px; py", "Se : pz; px; py"],
+ dis_win_min=3.0,
+ dis_win_max=18.0,
+ dis_froz_min=3.0,
+ dis_froz_max=14.8,
+ mp_grid=[4, 4, 4],
+ kpath=[
+ {"start_label": "G", "start_pos": [0,0,0], "end_label": "Z", "end_pos": [0,0,0.5]}
+ ]
+)
+# 4. Configure ABACUS
+job.set_abacus_parameters(ecutwfc=100, nbands=100, lspinorb=1)
+# 5. Run Automation (Covers Tutorial Steps 3, 4, 5)
+job.run()
+```
+
+## Detailed Workflow Steps
+The `run()` method executes the following automated sequence:
+1. **Generate Inputs & Preprocess**: Write `wannier90.win` and execute `wannier90 -pp` to generate `.nnkp`.
+2. **Prepare ABACUS**: Parse `.nnkp` to generate ABACUS `KPT`, `INPUT`, and `STRU` files. Copy SCF charge densities.
+3. **Run ABACUS Interface**: Execute ABACUS in NSCF mode with `towannier90=1`. This generates `mmn`, `amn`, `eig` files.
+4. **Run Wannier90**: Execute `wannier90.x` to compute MLWFs and output `wannier90_hr.dat`.
+
+## Requirements
+- **ABACUS**: v3.0 or higher (with Wannier90 interface support).
+- **Wannier90**: v3.0 or higher.
+- **Python**: 3.8+
+
+# Important Notes
+
+- The k-point grid in the ABACUS NSCF calculation must match the one in the Wannier90 input file
+- Set `wvfn_formatted = .true.` in the Wannier90 input file to ensure compatibility with ABACUS output
+- For LCAO calculations, ensure that the orbital basis set is appropriate for the Wannier functions you want to generate
+
+# Troubleshooting
+
+- **Files not found**: Ensure ABACUS is generating `*.amn`, `*.mmn`, and `UNK*` files in the OUT.* directory
+- **Wannier90 cannot read ABACUS output**: Check that `wvfn_formatted = .true.` is set in the Wannier90 input file
+- **Convergence issues**: Ensure the SCF and NSCF calculations are properly converged
+
+# References
+
+- **Wannier90 website**: [http://www.wannier.org/](http://www.wannier.org/)
+- **Wannier90 paper**: A. A. Mostofi et al., *Comput. Phys. Commun.* **185**, 2309 (2014)
+- **ABACUS documentation**: Refer to the ABACUS user manual for more details on input parameters
diff --git a/interfaces/Wannier90_interface/abacusw90/__init__.py b/interfaces/Wannier90_interface/abacusw90/__init__.py
new file mode 100644
index 00000000000..c4da16e4e51
--- /dev/null
+++ b/interfaces/Wannier90_interface/abacusw90/__init__.py
@@ -0,0 +1,8 @@
+"""
+ABACUS Wannier90 Interface
+"""
+
+from .interface import ABACUSWannier90
+
+__all__ = ["ABACUSWannier90"]
+__version__ = "0.1.0"
diff --git a/interfaces/Wannier90_interface/abacusw90/interface.py b/interfaces/Wannier90_interface/abacusw90/interface.py
new file mode 100644
index 00000000000..2c4e793c08e
--- /dev/null
+++ b/interfaces/Wannier90_interface/abacusw90/interface.py
@@ -0,0 +1,569 @@
+"""Core Interface Class for ABACUS Wannier90 workflow."""
+
+import os
+import shutil
+from pathlib import Path
+from typing import List, Dict, Optional
+from dataclasses import dataclass, field
+
+from . import io_utils
+from . import runner
+
+
+@dataclass
+class ABACUSWannier90:
+ """Main interface class to handle ABACUS-Wannier90 workflow."""
+
+ # Directory settings
+ work_dir: str = "./wannier_work"
+ scf_dir: str = "./scf_out"
+
+ # Executables
+ abacus_exe: str = "abacus"
+ wannier90_exe: str = "wannier90.x"
+
+ # Structure and files
+ structure: Dict = field(default_factory=dict)
+ pp_orbitals: Dict = field(default_factory=dict)
+ orbital_files: List[str] = field(default_factory=list)
+
+ # Internal objects
+ _wannier_input: Optional[io_utils.Wannier90Input] = field(default=None, init=False)
+ _abacus_input: Optional[io_utils.AbacusInput] = field(default=None, init=False)
+ _scf_input: Optional[io_utils.AbacusInput] = field(
+ default=None, init=False
+ )
+
+ def __post_init__(self):
+ self.work_dir = Path(self.work_dir)
+ self.scf_dir = Path(self.scf_dir)
+
+ # ----------------------------------------------------------------
+ # Public API: Configuration
+ # ----------------------------------------------------------------
+ def set_structure(self, lattice: List[List[float]], atoms: List[Dict]):
+ self.structure = {"lattice": lattice, "atoms": atoms}
+
+ def set_wannier_parameters(
+ self,
+ num_wann,
+ num_bands,
+ projections,
+ dis_win_min,
+ dis_win_max,
+ dis_froz_min,
+ dis_froz_max,
+ mp_grid,
+ kpath=None,
+ spinors=True,
+ write_hr=True,
+ **kwargs,
+ ):
+ self._wannier_input = io_utils.Wannier90Input(
+ num_wann=num_wann,
+ num_bands=num_bands,
+ projections=projections,
+ dis_win_min=dis_win_min,
+ dis_win_max=dis_win_max,
+ dis_froz_min=dis_froz_min,
+ dis_froz_max=dis_froz_max,
+ mp_grid=mp_grid,
+ spinors=spinors,
+ write_hr=write_hr,
+ kpath=kpath,
+ **kwargs,
+ )
+
+ def set_abacus_parameters(
+ self,
+ ecutwfc,
+ nbands,
+ nspin=4,
+ lspinorb=1,
+ noncolin=0,
+ scf_thr=1e-8,
+ scf_nmax=200,
+ **kwargs,
+ ):
+ if self._wannier_input and nbands != self._wannier_input.params["num_bands"]:
+ print(
+ f"Warning: ABACUS nbands ({nbands}) overriden by Wannier90 "
+ f"num_bands ({self._wannier_input.params['num_bands']})"
+ )
+ nbands = self._wannier_input.params["num_bands"]
+ defaults = {
+ "calculation": "nscf",
+ "towannier90": 1,
+ "wannier_method": 2,
+ "nnkpfile": "wannier90.nnkp",
+ "symmetry": -1,
+ "init_chg": "file",
+ "scf_nmax": scf_nmax,
+ "scf_thr": scf_thr,
+ "ecutwfc": ecutwfc,
+ "nbands": nbands,
+ "nspin": nspin,
+ "lspinorb": lspinorb,
+ "noncolin": noncolin,
+ }
+ defaults.update(kwargs)
+ self._abacus_input = io_utils.AbacusInput(**defaults)
+
+ # ----------------------------------------------------------------
+ # ★ Step 0: SCF
+ # ----------------------------------------------------------------
+ def step0_run_scf(
+ self,
+ scf_mp_grid: List[int] = None,
+ scf_nmax: int = 100,
+ scf_thr: float = 1e-8,
+ smearing_method: str = "gaussian",
+ smearing_sigma: float = 0.02,
+ mixing_type: str = "broyden",
+ mixing_beta: float = 0.7,
+ ):
+ """
+ Step 0: Run ABACUS SCF calculation.
+
+ Creates scf_dir, generates INPUT/KPT/STRU, copies dependency files,
+ then executes ABACUS SCF. The resulting charge densities are used
+ by subsequent Wannier90 interface steps.
+
+ Args:
+ scf_mp_grid: k-point mesh for SCF. Defaults to Wannier90 mp_grid.
+ scf_nmax: max SCF iterations.
+ scf_thr: energy convergence threshold (Ry).
+ smearing_method: smearing type for metals (gaussian/mp/gauss).
+ smearing_sigma: smearing width (Ry).
+ mixing_type: charge mixing method.
+ mixing_beta: mixing parameter (0~1).
+ """
+ if not self._abacus_input:
+ raise ValueError(
+ "ABACUS parameters not set. Call set_abacus_parameters() first."
+ )
+ if not self.structure:
+ raise ValueError("Structure not set. Call set_structure() first.")
+
+ print(">>> Step 0: Running ABACUS SCF calculation...")
+ self.scf_dir.mkdir(parents=True, exist_ok=True)
+
+ # --- 1. Build SCF INPUT params (reuse shared params, remove wannier90-specific) ---
+ skip_keys = {
+ "calculation",
+ "towannier90",
+ "wannier_method",
+ "nnkpfile",
+ "init_chg",
+ "symmetry",
+ "out_wannier_mmn",
+ "out_wannier_amn",
+ "out_wannier_eig",
+ "out_wannier_unk",
+ }
+ scf_params = {
+ k: v for k, v in self._abacus_input.params.items() if k not in skip_keys
+ }
+ scf_params.update(
+ {
+ "calculation": "scf",
+ "scf_nmax": scf_nmax,
+ "scf_thr": scf_thr,
+ "smearing_method": smearing_method,
+ "smearing_sigma": smearing_sigma,
+ "mixing_type": mixing_type,
+ "mixing_beta": mixing_beta,
+ "out_chg": 1,
+ }
+ )
+ self._scf_input = io_utils.AbacusInput(**scf_params)
+
+ # --- 2. Write INPUT ---
+ input_file = self.scf_dir / "INPUT"
+ self._scf_input.write(input_file)
+ print(f" Written: {input_file}")
+
+ # --- 3. Write KPT (Gamma-centered MP grid) ---
+ mp = scf_mp_grid or self._wannier_input.params.get("mp_grid", [4, 4, 4])
+ kpt_file = self.scf_dir / "KPT"
+ self._write_scf_kpt(kpt_file, mp)
+ print(f" Written: {kpt_file} (Gamma-centered {mp[0]}x{mp[1]}x{mp[2]})")
+
+ # --- 4. Write STRU ---
+ stru_file = self.scf_dir / "STRU"
+ self._write_stru(stru_file)
+ print(f" Written: {stru_file}")
+
+ # --- 5. Copy dependency files ---
+ self._copy_dep_files(self.scf_dir)
+
+ # --- 6. Run ABACUS SCF ---
+ cmd = self.abacus_exe
+ log_file = self.scf_dir / "abacus_scf.log"
+ runner.run_command(
+ cmd,
+ cwd=str(self.scf_dir),
+ log_file=str(log_file),
+ label="abacus_scf",
+ )
+
+ # --- 7. Verify output ---
+ converged = False
+ if log_file.exists():
+ with open(log_file, "r") as f:
+ for line in f:
+ if (
+ "convergence has been achieved" in line.lower()
+ or "converged!" in line.lower()
+ or "scf is converged" in line.lower()
+ ):
+ converged = True
+ break
+
+ if converged:
+ print(" SCF converged successfully.")
+ else:
+ print(f" Warning: SCF may not have converged. Check {log_file}")
+
+ # Check charge density files
+ chg_found = False
+ for d in [self.scf_dir, self.scf_dir / "OUT.ABACUS"]:
+ if not d.exists():
+ continue
+ for pat in ["SPIN*_CHG.cube", "SPIN*_CHG", "*CHARGE-DENSITY.restart"]:
+ if list(d.glob(pat)):
+ chg_found = True
+ break
+ if chg_found:
+ break
+
+ if chg_found:
+ print(" Charge density files generated.")
+ else:
+ print(f" Warning: No charge density files found in {self.scf_dir}")
+ print(" → ABACUS may need more iterations or different parameters.")
+
+ def _write_scf_kpt(self, filepath, mp_grid: List[int]):
+ """Write ABACUS KPT file for SCF (Gamma-centered Monkhorst-Pack mesh)."""
+ with open(filepath, "w") as f:
+ f.write("K_POINTS\n")
+ f.write("0\n")
+ f.write("Gamma\n")
+ f.write(f"{mp_grid[0]} {mp_grid[1]} {mp_grid[2]}\n")
+ f.write("0 0 0\n")
+
+ def _copy_dep_files(self, target_dir: Path):
+ """Copy pseudopotential and orbital files to target directory."""
+ for orb in self.orbital_files:
+ src = Path(orb)
+ if src.exists():
+ shutil.copy2(src, target_dir / src.name)
+ print(f" Copied orbital: {src.name}")
+ else:
+ print(f" Warning: Orbital file not found: {orb}")
+ for pp_name, pp_file in self.pp_orbitals.items():
+ src = Path(pp_file)
+ if src.exists():
+ shutil.copy2(src, target_dir / src.name)
+ print(f" Copied PP: {src.name}")
+ else:
+ print(f" Warning: PP file not found: {pp_file}")
+
+ # ----------------------------------------------------------------
+ # Step 1~4 (existing, with minor fix in _prepare_scf_files)
+ # ----------------------------------------------------------------
+ def _prepare_scf_files(self):
+ """Copy charge density from scf_dir to work_dir/OUT.ABACUS/."""
+ if not self.scf_dir.exists():
+ print(f" Warning: SCF directory not found: {self.scf_dir}")
+ return
+
+ target_dir = self.work_dir / "OUT.ABACUS"
+ target_dir.mkdir(parents=True, exist_ok=True)
+
+ found = set()
+ patterns = [
+ "SPIN*_CHG.cube",
+ "SPIN*_CHG",
+ "chg*.cube",
+ "CHG*.cube",
+ "CHG*",
+ "*CHARGE-DENSITY.restart",
+ ]
+ for pat in patterns:
+ for p in self.scf_dir.glob(pat):
+ if p.is_file():
+ found.add(p)
+ out_dir = self.scf_dir / "OUT.ABACUS"
+ if out_dir.exists():
+ for pat in patterns:
+ for p in out_dir.glob(pat):
+ if p.is_file():
+ found.add(p)
+
+ if not found:
+ print(f" Warning: No charge density files found in {self.scf_dir}")
+ return
+
+ copied = []
+ for src in sorted(found):
+ dst = target_dir / src.name
+ if not dst.exists():
+ shutil.copy2(src, dst)
+ copied.append(src.name)
+
+ if copied:
+ print(f" Copied {len(copied)} file(s) to {target_dir}/:")
+ for name in copied:
+ print(f" {name}")
+ else:
+ print(f" Charge density files already present in {target_dir}/")
+
+ def step1_generate_wannier_win(self):
+ """Generate wannier90.win and run -pp to generate nnkp."""
+ print(">>> Step 1: Generating wannier90.win and preprocessing...")
+ self.work_dir.mkdir(parents=True, exist_ok=True)
+ win_file = self.work_dir / "wannier90.win"
+ self._wannier_input.write(win_file, self.structure)
+ print(f" Written: {win_file}")
+
+ cmd = f"{self.wannier90_exe} -pp wannier90"
+ log_file = self.work_dir / "wannier90_pp.log"
+ runner.run_command(
+ cmd,
+ cwd=str(self.work_dir),
+ log_file=str(log_file),
+ label="wannier90_pp",
+ check=True,
+ )
+
+ nnkp_file = self.work_dir / "wannier90.nnkp"
+ runner.check_file_exists(
+ nnkp_file,
+ hint="wannier90 -pp did not produce .nnkp. Check wannier90_pp.log.",
+ )
+ print(" wannier90.nnkp generated successfully.")
+ return nnkp_file
+
+ def step2_prepare_abacus_input(self):
+ """Prepare ABACUS input files for the interface run."""
+ print(">>> Step 2: Preparing ABACUS NSCF input for Wannier90...")
+ self.work_dir.mkdir(parents=True, exist_ok=True)
+ self._prepare_scf_files()
+
+ nnkp_path = self.work_dir / "wannier90.nnkp"
+ runner.check_file_exists(nnkp_path, hint="Run step1 first.")
+
+ kpoints = io_utils.parse_nnkp(nnkp_path)
+
+ kpt_file = self.work_dir / "KPT"
+ with open(kpt_file, "w") as f:
+ f.write("K_POINTS\n")
+ f.write(f"{len(kpoints)}\n")
+ f.write("Direct\n")
+ for k in kpoints:
+ f.write(f"{k[0]:.8f} {k[1]:.8f} {k[2]:.8f} 1.0\n")
+ print(f" Written: {kpt_file} ({len(kpoints)} k-points)")
+
+ input_file = self.work_dir / "INPUT"
+ self._abacus_input.write(input_file)
+ print(f" Written: {input_file}")
+
+ stru_file = self.work_dir / "STRU"
+ self._write_stru(stru_file)
+ print(f" Written: {stru_file}")
+
+ self._copy_dep_files(self.work_dir)
+
+ def step3_run_abacus(self):
+ """Run ABACUS to generate mmn, amn, eig."""
+ print(">>> Step 3: Running ABACUS to generate overlap matrices...")
+ cmd = self.abacus_exe
+ log_file = self.work_dir / "abacus_nscf.log"
+ runner.run_command(
+ cmd, cwd=str(self.work_dir), log_file=str(log_file), label="abacus_nscf"
+ )
+
+ out_dir = self.work_dir / "OUT.ABACUS"
+ search_dirs = [self.work_dir, out_dir]
+
+ for fname in ["wannier90.mmn", "wannier90.amn", "wannier90.eig"]:
+ found = False
+ for d in search_dirs:
+ src = d / fname
+ if src.exists():
+ if d != self.work_dir:
+ dst = self.work_dir / fname
+ shutil.copy2(src, dst)
+ print(f" Copied {fname} from OUT.ABACUS/ to work_dir/")
+ found = True
+ break
+ if not found:
+ runner.check_file_exists(
+ self.work_dir / fname,
+ hint=f"ABACUS did not produce {fname}. Check abacus_nscf.log.",
+ )
+ print(" ABACUS calculation finished. Matrix elements generated.")
+
+ def step4_run_wannier90(self):
+ """Run Wannier90 minimization."""
+ print(">>> Step 4: Running Wannier90 minimization...")
+ cmd = f"{self.wannier90_exe} wannier90"
+ log_file = self.work_dir / "wannier90_min.log"
+ runner.run_command(
+ cmd, cwd=str(self.work_dir), log_file=str(log_file), label="wannier90_min"
+ )
+
+ hr_file = self.work_dir / "wannier90_hr.dat"
+ runner.check_file_exists(
+ hr_file,
+ hint="Wannier90 did not produce wannier90_hr.dat. Check wannier90.wout.",
+ )
+ print(" Wannier90 finished. Output: wannier90_hr.dat")
+
+ # ----------------------------------------------------------------
+ # run() — now includes step0
+ # ----------------------------------------------------------------
+ def _validate_inputs(self):
+ errors = []
+ if not self.structure:
+ errors.append("Structure not set. Call set_structure() first.")
+ if self._wannier_input is None:
+ errors.append(
+ "Wannier90 parameters not set. Call set_wannier_parameters() first."
+ )
+ if self._abacus_input is None:
+ errors.append(
+ "ABACUS parameters not set. Call set_abacus_parameters() first."
+ )
+ if not self.pp_orbitals:
+ errors.append("Pseudopotentials not set. Assign job.pp_orbitals.")
+ basis = (
+ self._abacus_input.params.get("basis_type", "")
+ if self._abacus_input
+ else ""
+ )
+ if basis == "lcao" and not self.orbital_files:
+ errors.append(
+ "LCAO basis requires orbital files. Assign job.orbital_files."
+ )
+ if errors:
+ raise ValueError("Input validation failed:\n - " + "\n - ".join(errors))
+ print(" Input validation passed.")
+
+ def run(self, run_scf: bool = True):
+ """
+ Execute the full workflow.
+
+ Args:
+ run_scf: If True, run Step 0 (SCF) when charge densities are missing.
+ If scf_dir already has charge density files, Step 0 is skipped.
+ Set to False to skip Step 0 entirely.
+ """
+ self._validate_inputs()
+
+ # --- Step 0: SCF (auto-skip if charge densities already exist) ---
+ if run_scf:
+ has_chg = False
+ for d in [self.scf_dir, self.scf_dir / "OUT.ABACUS"]:
+ if not d.exists():
+ continue
+ for pat in ["SPIN*_CHG.cube", "SPIN*_CHG", "*CHARGE-DENSITY.restart"]:
+ if list(d.glob(pat)):
+ has_chg = True
+ break
+ if has_chg:
+ break
+ if has_chg:
+ print(">>> Step 0: SKIPPED (charge densities already exist in scf_dir)")
+ else:
+ self.step0_run_scf()
+
+ # --- Step 1~4: Wannier90 interface ---
+ self.work_dir.mkdir(parents=True, exist_ok=True)
+ self.step1_generate_wannier_win()
+ self.step2_prepare_abacus_input()
+ self.step3_run_abacus()
+ self.step4_run_wannier90()
+
+ print("=" * 60)
+ print("All steps completed successfully.")
+ print(f" SCF output : {self.scf_dir}")
+ print(f" Wannier90 : {self.work_dir}")
+ print("=" * 60)
+
+ def _write_stru(self, filename):
+ """Write ABACUS STRU file.
+
+ Strictly follows official block order to avoid parser state machine errors:
+ ATOMIC_SPECIES -> NUMERICAL_ORBITAL -> LATTICE_CONSTANT -> LATTICE_VECTORS -> ATOMIC_POSITIONS
+ """
+ nspin = self._abacus_input.params.get("nspin", 1)
+
+ with open(filename, "w") as f:
+
+ # --- 1. ATOMIC_SPECIES ---
+ f.write("ATOMIC_SPECIES\n")
+ seen = set()
+ for atom in self.structure["atoms"]:
+ name = atom["name"]
+ if name not in seen:
+ seen.add(name)
+ pp = self.pp_orbitals.get(name, f"{name}.upf")
+ mass = atom.get("mass", 1.0)
+ f.write(f"{name} {mass:.3f} {os.path.basename(pp)}\n")
+ f.write("\n")
+
+ # --- 2. NUMERICAL_ORBITAL ---
+ if self.orbital_files:
+ f.write("NUMERICAL_ORBITAL\n")
+ for orb in self.orbital_files:
+ f.write(f"{os.path.basename(orb)}\n")
+ f.write("\n")
+
+ # --- 3. LATTICE_CONSTANT ---
+ f.write("LATTICE_CONSTANT\n")
+ f.write("1.8897162\n")
+ f.write("\n")
+
+ # --- 4. LATTICE_VECTORS ---
+ f.write("LATTICE_VECTORS\n")
+ for vec in self.structure["lattice"]:
+ f.write(f"{vec[0]:12.6f} {vec[1]:12.6f} {vec[2]:12.6f}\n")
+ f.write("\n")
+
+ # --- 5. ATOMIC_POSITIONS ---
+ f.write("ATOMIC_POSITIONS\n")
+ f.write("Direct\n")
+
+ atom_types = {}
+ for atom in self.structure["atoms"]:
+ name = atom["name"]
+ if name not in atom_types:
+ atom_types[name] = []
+ atom_types[name].append(atom)
+
+ for i, (name, atom_list) in enumerate(atom_types.items()):
+ if i > 0:
+ f.write("\n")
+ f.write(f"{name}\n")
+ f.write(f"{atom_list[0].get('mag', 0.0)}\n")
+ f.write(f"{len(atom_list)}\n")
+
+ for atom in atom_list:
+ pos = atom["pos"]
+ if nspin == 4:
+ m = atom.get("mag", 0.0)
+ mf = "0" if m == 0 else f"{m}"
+ f.write(
+ f"{pos[0]:12.6f} {pos[1]:12.6f} {pos[2]:12.6f} "
+ f"{mf} {mf} {mf}\n"
+ )
+ elif nspin == 2:
+ m = atom.get("mag", 0.0)
+ mf = "0" if m == 0 else f"{m}"
+ f.write(
+ f"{pos[0]:12.6f} {pos[1]:12.6f} {pos[2]:12.6f} " f"{mf}\n"
+ )
+ else:
+ f.write(f"{pos[0]:12.6f} {pos[1]:12.6f} {pos[2]:12.6f}\n")
diff --git a/interfaces/Wannier90_interface/abacusw90/io_utils.py b/interfaces/Wannier90_interface/abacusw90/io_utils.py
new file mode 100644
index 00000000000..6972ae3a9bc
--- /dev/null
+++ b/interfaces/Wannier90_interface/abacusw90/io_utils.py
@@ -0,0 +1,172 @@
+"""Input/Output utilities for ABACUS and Wannier90 files."""
+
+from typing import List, Dict
+
+
+# ==================================================================
+# Monkhorst-Pack k-point grid generator
+# ==================================================================
+def generate_mp_grid(mp_grid: List[int]) -> List[List[float]]:
+ """
+ Generate Monkhorst-Pack k-point grid.
+
+ Args:
+ mp_grid: [nk1, nk2, nk3] grid dimensions
+
+ Returns:
+ List of [kx, ky, kz, weight] for each k-point
+
+ Example:
+ mp_grid=[4, 4, 4] → 64 k-points, each weight = 1/64 = 0.015625
+ """
+ nk1, nk2, nk3 = mp_grid
+ ntotal = nk1 * nk2 * nk3
+ weight = 1.0 / ntotal
+
+ kpoints = []
+ for i in range(nk1):
+ for j in range(nk2):
+ for k in range(nk3):
+ kx = i / nk1
+ ky = j / nk2
+ kz = k / nk3
+ kpoints.append([kx, ky, kz, weight])
+
+ return kpoints
+
+
+# ==================================================================
+# Wannier90 .win Generator
+# ==================================================================
+class Wannier90Input:
+ """Helper class to construct wannier90.win file."""
+
+ def __init__(self, **kwargs):
+ self.params = kwargs
+
+ def write(self, filename, structure: Dict):
+ with open(filename, "w") as f:
+
+ # ===== 1. Core Parameters =====
+ f.write(f"num_wann = {self.params['num_wann']}\n")
+ f.write(f"num_bands = {self.params['num_bands']}\n")
+ f.write("\n")
+
+ # ===== 2. Disentanglement Parameters =====
+ f.write(f"dis_num_iter = {self.params.get('dis_num_iter', 200)}\n")
+ f.write("\n")
+ f.write("! outer window\n")
+ f.write(f"dis_win_min = {self.params['dis_win_min']}\n")
+ f.write(f"dis_win_max = {self.params['dis_win_max']}\n")
+ f.write("\n")
+ f.write("! inner window\n")
+ f.write(f"dis_froz_min = {self.params['dis_froz_min']}\n")
+ f.write(f"dis_froz_max = {self.params['dis_froz_max']}\n")
+ f.write("\n")
+
+ # ===== 3. Global Control =====
+ f.write("write_hr = .true.\n")
+ f.write(
+ f"spinors = {'.true.' if self.params.get('spinors', True) else '.false.'}\n"
+ )
+ f.write("\n")
+
+ # ===== 4. Projection =====
+ f.write("begin projections\n")
+ for proj in self.params["projections"]:
+ f.write(f"{proj}\n")
+ f.write("end projections\n")
+ f.write("\n")
+
+ # ===== 5. Unit Cell =====
+ f.write("begin unit_cell_cart\n")
+ for vec in structure["lattice"]:
+ f.write(f"{vec[0]:16.10f} {vec[1]:16.10f} {vec[2]:16.10f}\n")
+ f.write("end unit_cell_cart\n")
+ f.write("\n")
+
+ # ===== 6. Atomic Coordinate =====
+ f.write("begin atoms_frac\n")
+ for atom in structure["atoms"]:
+ pos = atom["pos"]
+ f.write(
+ f"{atom['name']} {pos[0]:12.6f} {pos[1]:12.6f} {pos[2]:12.6f}\n"
+ )
+ f.write("end atoms_frac\n")
+ f.write("\n")
+
+ # ===== 7. K-point path =====
+ if self.params.get("kpath"):
+ f.write("bands_plot = true\n")
+ f.write(
+ f"bands_num_points {self.params.get('bands_num_points', 101)}\n"
+ )
+ f.write("begin kpoint_path\n")
+ for kp in self.params["kpath"]:
+ sp = kp["start_pos"]
+ ep = kp["end_pos"]
+ f.write(
+ f"{kp['start_label']} " f"{sp[0]:.8f} {sp[1]:.8f} {sp[2]:.8f} "
+ )
+ f.write(
+ f"{kp['end_label']} " f"{ep[0]:.8f} {ep[1]:.8f} {ep[2]:.8f}\n"
+ )
+ f.write("end kpoint_path\n")
+ f.write("\n")
+
+ # ===== 8. K-point mesh =====
+ mp = self.params["mp_grid"]
+ kpoints = generate_mp_grid(mp)
+
+ f.write(f"mp_grid : {mp[0]} {mp[1]} {mp[2]}\n")
+ f.write("begin kpoints\n")
+ for kp in kpoints:
+ f.write(f"{kp[0]:.8f} {kp[1]:.8f} {kp[2]:.8f} {kp[3]:.8f}\n")
+ f.write("end kpoints\n")
+
+
+# ==================================================================
+# ABACUS INPUT Generator
+# ==================================================================
+class AbacusInput:
+ """Helper class to construct ABACUS INPUT file."""
+
+ def __init__(self, **kwargs):
+ self.params = kwargs
+
+ def write(self, filename):
+ with open(filename, "w") as f:
+ f.write("INPUT_PARAMETERS\n")
+ for key, value in self.params.items():
+ f.write(f"{key} {value}\n")
+
+
+# ==================================================================
+# .nnkp Parser
+# ==================================================================
+def parse_nnkp(filename) -> List[List[float]]:
+ """Parse wannier90.nnkp to extract k-points."""
+ kpoints = []
+ with open(filename, "r") as f:
+ lines = f.readlines()
+ in_kpoints = False
+ for line in lines:
+ line_lower = line.lower().strip()
+ if "begin kpoints" in line_lower:
+ in_kpoints = True
+ continue
+ if "end kpoints" in line_lower:
+ break
+ if in_kpoints:
+ parts = line.split()
+ if len(parts) >= 3:
+ try:
+ kpoints.append([float(parts[0]), float(parts[1]), float(parts[2])])
+ except ValueError:
+ continue
+ if not kpoints:
+ raise ValueError(
+ f"No k-points found in {filename}. "
+ "Check that the file is a valid wannier90.nnkp."
+ )
+ return kpoints
diff --git a/interfaces/Wannier90_interface/abacusw90/runner.py b/interfaces/Wannier90_interface/abacusw90/runner.py
new file mode 100644
index 00000000000..0178b75b30c
--- /dev/null
+++ b/interfaces/Wannier90_interface/abacusw90/runner.py
@@ -0,0 +1,93 @@
+"""runner.py - Runner utility for executing external processes (ABACUS, Wannier90)."""
+
+import subprocess
+import os
+from pathlib import Path
+from typing import Optional
+
+
+def run_command(
+ cmd: str,
+ cwd: str,
+ log_file: Optional[str] = None,
+ env: Optional[dict] = None,
+ shell: bool = True,
+ label: str = "command",
+ check: bool = True,
+) -> int:
+ """Executes a shell command in a specific directory."""
+ print(f">>> [{label}] Executing: {cmd}")
+ print(f">>> [{label}] Working directory: {cwd}")
+
+ run_env = os.environ.copy()
+ if env:
+ run_env.update(env)
+
+ if log_file is None:
+ log_file = str(Path(cwd) / f".{label}.log")
+
+ try:
+ with open(log_file, "w") as log_f:
+ process = subprocess.Popen(
+ cmd,
+ cwd=cwd,
+ shell=shell,
+ env=run_env,
+ stdout=log_f,
+ stderr=subprocess.STDOUT,
+ text=True,
+ )
+ process.wait()
+
+ if process.returncode != 0:
+ with open(log_file, "r") as f:
+ lines = f.readlines()
+ tail = "".join(lines[-20:]) if lines else "(empty)"
+ msg = (
+ f"[{label}] Command failed with return code {process.returncode}.\n"
+ f" Command : {cmd}\n"
+ f" CWD : {cwd}\n"
+ f" Log file: {log_file}\n"
+ f" Last 20 lines:\n{tail}"
+ )
+ if check:
+ raise RuntimeError(msg)
+ else:
+ print(f"Warning: {msg}")
+ else:
+ print(f">>> [{label}] Finished successfully (rc=0)")
+
+ return process.returncode
+
+ except FileNotFoundError:
+ raise RuntimeError(
+ f"[{label}] Executable not found in command: '{cmd}'.\n"
+ f" Check that '{cmd.split()[0]}' is installed and in PATH."
+ )
+ except Exception as e:
+ raise RuntimeError(f"[{label}] Error executing command: {e}") from e
+
+
+def check_file_exists(
+ filepath,
+ raise_error: bool = True,
+ hint: str = "",
+) -> bool:
+ """Check if a file exists, with diagnostic context on failure."""
+ filepath = Path(filepath)
+ if not filepath.exists():
+ if raise_error:
+ parent = filepath.parent
+ if parent.exists():
+ siblings = [f.name for f in parent.iterdir()]
+ dir_info = f"Directory contents: {siblings}"
+ else:
+ dir_info = f"Parent directory does not exist: {parent}"
+
+ msg = f"Required file not found: {filepath}"
+ if hint:
+ msg += f"\n Hint: {hint}"
+ msg += f"\n {dir_info}"
+ raise FileNotFoundError(msg)
+ return False
+ return True
diff --git a/interfaces/Wannier90_interface/01_lcao/INPUT-nscf b/interfaces/Wannier90_interface/examples/01_lcao/INPUT-nscf
similarity index 100%
rename from interfaces/Wannier90_interface/01_lcao/INPUT-nscf
rename to interfaces/Wannier90_interface/examples/01_lcao/INPUT-nscf
diff --git a/interfaces/Wannier90_interface/01_lcao/INPUT-scf b/interfaces/Wannier90_interface/examples/01_lcao/INPUT-scf
similarity index 100%
rename from interfaces/Wannier90_interface/01_lcao/INPUT-scf
rename to interfaces/Wannier90_interface/examples/01_lcao/INPUT-scf
diff --git a/interfaces/Wannier90_interface/01_lcao/KPT-nscf b/interfaces/Wannier90_interface/examples/01_lcao/KPT-nscf
similarity index 100%
rename from interfaces/Wannier90_interface/01_lcao/KPT-nscf
rename to interfaces/Wannier90_interface/examples/01_lcao/KPT-nscf
diff --git a/interfaces/Wannier90_interface/01_lcao/KPT-scf b/interfaces/Wannier90_interface/examples/01_lcao/KPT-scf
similarity index 100%
rename from interfaces/Wannier90_interface/01_lcao/KPT-scf
rename to interfaces/Wannier90_interface/examples/01_lcao/KPT-scf
diff --git a/interfaces/Wannier90_interface/01_lcao/STRU b/interfaces/Wannier90_interface/examples/01_lcao/STRU
similarity index 100%
rename from interfaces/Wannier90_interface/01_lcao/STRU
rename to interfaces/Wannier90_interface/examples/01_lcao/STRU
diff --git a/interfaces/Wannier90_interface/01_lcao/diamond.nnkp b/interfaces/Wannier90_interface/examples/01_lcao/diamond.nnkp
similarity index 100%
rename from interfaces/Wannier90_interface/01_lcao/diamond.nnkp
rename to interfaces/Wannier90_interface/examples/01_lcao/diamond.nnkp
diff --git a/interfaces/Wannier90_interface/01_lcao/diamond.win b/interfaces/Wannier90_interface/examples/01_lcao/diamond.win
similarity index 100%
rename from interfaces/Wannier90_interface/01_lcao/diamond.win
rename to interfaces/Wannier90_interface/examples/01_lcao/diamond.win
diff --git a/interfaces/Wannier90_interface/02_pw/INPUT-nscf b/interfaces/Wannier90_interface/examples/02_pw/INPUT-nscf
similarity index 100%
rename from interfaces/Wannier90_interface/02_pw/INPUT-nscf
rename to interfaces/Wannier90_interface/examples/02_pw/INPUT-nscf
diff --git a/interfaces/Wannier90_interface/02_pw/INPUT-scf b/interfaces/Wannier90_interface/examples/02_pw/INPUT-scf
similarity index 100%
rename from interfaces/Wannier90_interface/02_pw/INPUT-scf
rename to interfaces/Wannier90_interface/examples/02_pw/INPUT-scf
diff --git a/interfaces/Wannier90_interface/02_pw/KPT-nscf b/interfaces/Wannier90_interface/examples/02_pw/KPT-nscf
similarity index 100%
rename from interfaces/Wannier90_interface/02_pw/KPT-nscf
rename to interfaces/Wannier90_interface/examples/02_pw/KPT-nscf
diff --git a/interfaces/Wannier90_interface/02_pw/KPT-scf b/interfaces/Wannier90_interface/examples/02_pw/KPT-scf
similarity index 100%
rename from interfaces/Wannier90_interface/02_pw/KPT-scf
rename to interfaces/Wannier90_interface/examples/02_pw/KPT-scf
diff --git a/interfaces/Wannier90_interface/02_pw/STRU b/interfaces/Wannier90_interface/examples/02_pw/STRU
similarity index 100%
rename from interfaces/Wannier90_interface/02_pw/STRU
rename to interfaces/Wannier90_interface/examples/02_pw/STRU
diff --git a/interfaces/Wannier90_interface/02_pw/diamond.nnkp b/interfaces/Wannier90_interface/examples/02_pw/diamond.nnkp
similarity index 100%
rename from interfaces/Wannier90_interface/02_pw/diamond.nnkp
rename to interfaces/Wannier90_interface/examples/02_pw/diamond.nnkp
diff --git a/interfaces/Wannier90_interface/02_pw/diamond.win b/interfaces/Wannier90_interface/examples/02_pw/diamond.win
similarity index 100%
rename from interfaces/Wannier90_interface/02_pw/diamond.win
rename to interfaces/Wannier90_interface/examples/02_pw/diamond.win
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/INPUT
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/INPUT
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/INPUT
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-nscf b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/INPUT-nscf
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-nscf
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/INPUT-nscf
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-scf b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/INPUT-scf
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-scf
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/INPUT-scf
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/KPT b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/KPT
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/KPT
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/KPT
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/KPT-nscf b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/KPT-nscf
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/KPT-nscf
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/KPT-nscf
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/KPT-scf b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/KPT-scf
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/KPT-scf
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/KPT-scf
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/STRU b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/STRU
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/STRU
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/STRU
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/diamond.nnkp b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/diamond.nnkp
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/diamond.nnkp
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/diamond.nnkp
diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/diamond.win b/interfaces/Wannier90_interface/examples/03_lcao_in_pw/diamond.win
similarity index 100%
rename from interfaces/Wannier90_interface/03_lcao_in_pw/diamond.win
rename to interfaces/Wannier90_interface/examples/03_lcao_in_pw/diamond.win
diff --git a/interfaces/Wannier90_interface/examples_python/example_advanced.py b/interfaces/Wannier90_interface/examples_python/example_advanced.py
new file mode 100644
index 00000000000..0855a7fb01f
--- /dev/null
+++ b/interfaces/Wannier90_interface/examples_python/example_advanced.py
@@ -0,0 +1,193 @@
+#!/usr/bin/env python3
+"""
+Advanced Example: Step-by-Step Control & Error Handling
+=========================================================
+Demonstrates:
+ - Manual execution of individual steps (step0 → step1 → ... → step4)
+ - Customizing advanced parameters (iter nums, mixings, guiding centres)
+ - Post-processing checks
+ - Dry run mode for input validation
+
+Directory layout:
+ Bi2Se3_advanced/
+ ├── scf/ ← Step 0: ABACUS SCF output
+ └── wannier/ ← Step 1~4: Wannier90 workflow
+"""
+
+import os
+import sys
+import time
+
+sys.path.append(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
+from abacusw90.interface import ABACUSWannier90
+
+# ============================================================
+# Config
+# ============================================================
+DRY_RUN = False # True: stop after generating inputs; False: run everything
+BASE_DIR = "./Bi2Se3_advanced"
+SCF_DIR = f"{BASE_DIR}/scf"
+WORK_DIR = f"{BASE_DIR}/wannier"
+
+
+def main():
+ print("=== ABACUS Wannier90 Example: Advanced Usage ===")
+ print(f" SCF dir : {SCF_DIR}")
+ print(f" Work dir : {WORK_DIR}")
+ print(f" Dry run : {DRY_RUN}")
+ print()
+
+ # ----------------------------------------------------------
+ # 1. Initialization
+ # ----------------------------------------------------------
+ job = ABACUSWannier90(
+ work_dir=WORK_DIR,
+ scf_dir=SCF_DIR,
+ )
+
+ # ----------------------------------------------------------
+ # 2. Structure: Bi2Se3 (Rhombohedral, R-3m)
+ # ----------------------------------------------------------
+ lattice = [
+ [-2.069, -3.583614, 0.0],
+ [2.069, -3.583614, 0.0],
+ [0.000, 2.389075, 9.546667],
+ ]
+ atoms = [
+ {"name": "Bi", "pos": [0.399, 0.399, 0.697]},
+ {"name": "Bi", "pos": [0.601, 0.601, 0.303]},
+ {"name": "Se", "pos": [0.000, 0.000, 0.500]},
+ {"name": "Se", "pos": [0.206, 0.206, 0.118]},
+ {"name": "Se", "pos": [0.794, 0.794, 0.882]},
+ ]
+ job.set_structure(lattice, atoms)
+
+ # ----------------------------------------------------------
+ # 3. Dependency files
+ # ----------------------------------------------------------
+ job.pp_orbitals = {"Bi": "../../../tests/PP_ORB/Bi_pbe_fr.upf", "Se": "../../../tests/PP_ORB/Se_pbe_fr.upf"}
+ job.orbital_files = ["../../../tests/PP_ORB/Bi_gga_10au_100Ry_2s2p2d.orb", "../../../tests/PP_ORB/Se_gga_10au_100Ry_2s2p2d.orb"]
+
+ # ----------------------------------------------------------
+ # 4. Advanced Parameter Configuration
+ # ----------------------------------------------------------
+ print("[Setup] Configuring advanced parameters...")
+ job.set_wannier_parameters(
+ num_wann=30,
+ num_bands=100,
+ projections=["Bi : pz; px; py", "Se : pz; px; py"],
+ dis_win_min=3.0,
+ dis_win_max=18.0,
+ dis_froz_min=3.0,
+ dis_froz_max=14.8,
+ mp_grid=[4, 4, 4],
+ # --- Advanced Wannier90 params ---
+ dis_num_iter=500, # more disentanglement iterations
+ num_iter=200, # more minimization iterations
+ guiding_centres=True, # use guiding centres for initial guess
+ )
+ job.set_abacus_parameters(
+ ecutwfc=100,
+ nbands=100,
+ basis_type="lcao",
+ ks_solver="genelpa",
+ nspin=4,
+ lspinorb=1,
+ # --- Advanced ABACUS params ---
+ scf_thr=1e-9, # tighter convergence
+ mixing_beta=0.4, # lower mixing for stability
+ mixing_type="pulay", # Pulay mixing
+ )
+
+ # ----------------------------------------------------------
+ # 5. Step-by-step Execution
+ # ----------------------------------------------------------
+ try:
+ job._validate_inputs()
+
+ # === Step 0: SCF ===
+ print("\n>>> Step 0: Running ABACUS SCF...")
+ t0 = time.time()
+ job.step0_run_scf(
+ scf_mp_grid=[6, 6, 6], # denser k-mesh for SCF
+ scf_nmax=200,
+ scf_thr=1e-9,
+ )
+ print(f" Step 0 elapsed: {time.time() - t0:.1f}s")
+
+ # === Step 1: wannier90 -pp ===
+ print("\n>>> Step 1: Generating wannier90.win & preprocessing...")
+ job.step1_generate_wannier_win()
+
+ # === Dry run gate: stop here in dry mode ===
+ if DRY_RUN:
+ # Still generate NSCF inputs so user can inspect them
+ print("\n>>> Step 2: Preparing ABACUS NSCF inputs...")
+ job.step2_prepare_abacus_input()
+
+ print()
+ print("=" * 60)
+ print("DRY RUN COMPLETE")
+ print(f" SCF inputs : {job.scf_dir}")
+ print(f" NSCF inputs : {job.work_dir}")
+ print()
+ print("Generated files to inspect:")
+ print(f" {job.scf_dir}/INPUT (SCF parameters)")
+ print(f" {job.scf_dir}/KPT (SCF k-points)")
+ print(f" {job.scf_dir}/STRU (crystal structure)")
+ print(f" {job.work_dir}/wannier90.win (Wannier90 input)")
+ print(f" {job.work_dir}/wannier90.nnkp (k-point mapping)")
+ print(f" {job.work_dir}/INPUT (NSCF parameters)")
+ print(f" {job.work_dir}/KPT (NSCF k-points)")
+ print(f" {job.work_dir}/STRU (crystal structure)")
+ print()
+ print("To continue: set DRY_RUN = False, or run manually:")
+ print(" job.step3_run_abacus()")
+ print(" job.step4_run_wannier90()")
+ print("=" * 60)
+ return
+
+ # === Step 2: NSCF input preparation ===
+ print("\n>>> Step 2: Preparing ABACUS NSCF inputs...")
+ job.step2_prepare_abacus_input()
+
+ # === Step 3: ABACUS NSCF ===
+ print("\n>>> Step 3: Running ABACUS NSCF (overlap matrices)...")
+ t3 = time.time()
+ job.step3_run_abacus()
+ print(f" Step 3 elapsed: {time.time() - t3:.1f}s")
+
+ # === Step 4: Wannier90 minimization ===
+ print("\n>>> Step 4: Running Wannier90 minimization...")
+ t4 = time.time()
+ job.step4_run_wannier90()
+ print(f" Step 4 elapsed: {time.time() - t4:.1f}s")
+
+ # === Post-processing check ===
+ print("\n>>> Post-processing check:")
+ hr = job.work_dir / "wannier90_hr.dat"
+ wout = job.work_dir / "wannier90.wout"
+ if hr.exists():
+ size_kb = hr.stat().st_size / 1024
+ print(f" [OK] {hr} ({size_kb:.1f} KB)")
+ else:
+ print(f" [MISSING] {hr}")
+ if wout.exists():
+ # Check spread
+ with open(wout) as f:
+ for line in f:
+ if "Final" in line and "Spread" in line:
+ print(f" [OK] {line.strip()}")
+ break
+ print()
+
+ except FileNotFoundError as e:
+ print(f"\n[FILE ERROR] {e}")
+ except RuntimeError as e:
+ print(f"\n[RUNTIME ERROR] {e}")
+ except ValueError as e:
+ print(f"\n[INPUT ERROR] {e}")
+
+
+if __name__ == "__main__":
+ main()
diff --git a/interfaces/Wannier90_interface/examples_python/example_basic.py b/interfaces/Wannier90_interface/examples_python/example_basic.py
new file mode 100644
index 00000000000..0943f623a3e
--- /dev/null
+++ b/interfaces/Wannier90_interface/examples_python/example_basic.py
@@ -0,0 +1,167 @@
+#!/usr/bin/env python3
+"""
+Example: Basic LCAO Workflow
+==============================
+Standard ABACUS (LCAO basis) to Wannier90 interface workflow.
+Demonstrates:
+ - Standard 4x4x4 k-point mesh
+ - Non-collinear spin-orbit coupling (nspin=4)
+ - Dry-run mode for input validation
+ - Comprehensive error handling & post-checks
+
+Directory layout:
+ Bi2Se3_basic/
+ ├── scf/ ← Step 0: ABACUS SCF output
+ └── wannier/ ← Step 1~4: Wannier90 workflow
+"""
+
+import os
+import sys
+
+sys.path.append(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
+from abacusw90.interface import ABACUSWannier90
+
+# ============================================================
+# Config
+# ============================================================
+DRY_RUN = False # True: only generate input files; False: run full workflow
+BASE_DIR = "./Bi2Se3_basic"
+SCF_DIR = f"{BASE_DIR}/scf"
+WORK_DIR = f"{BASE_DIR}/wannier"
+
+
+def main():
+ print("=== ABACUS Wannier90 Example: Basic LCAO Workflow ===")
+ print(f" SCF dir : {SCF_DIR}")
+ print(f" Work dir : {WORK_DIR}")
+ print(f" Dry run : {DRY_RUN}")
+ print()
+
+ # ----------------------------------------------------------
+ # 1. Initialization
+ # ----------------------------------------------------------
+ job = ABACUSWannier90(
+ work_dir=WORK_DIR,
+ scf_dir=SCF_DIR,
+ )
+
+ # ----------------------------------------------------------
+ # 2. Structure: Bi2Se3 (Rhombohedral, R-3m)
+ # ----------------------------------------------------------
+ lattice = [
+ [-2.069, -3.583614, 0.0],
+ [2.069, -3.583614, 0.0],
+ [0.000, 2.389075, 9.546667],
+ ]
+ atoms = [
+ {"name": "Bi", "pos": [0.399, 0.399, 0.697]},
+ {"name": "Bi", "pos": [0.601, 0.601, 0.303]},
+ {"name": "Se", "pos": [0.000, 0.000, 0.500]},
+ {"name": "Se", "pos": [0.206, 0.206, 0.118]},
+ {"name": "Se", "pos": [0.794, 0.794, 0.882]},
+ ]
+ job.set_structure(lattice, atoms)
+
+ # ----------------------------------------------------------
+ # 3. Dependency files
+ # ----------------------------------------------------------
+ job.pp_orbitals = {"Bi": "../../../tests/PP_ORB/Bi_pbe_fr.upf", "Se": "../../../tests/PP_ORB/Se_pbe_fr.upf"}
+ job.orbital_files = ["../../../tests/PP_ORB/Bi_gga_10au_100Ry_2s2p2d.orb", "../../../tests/PP_ORB/Se_gga_10au_100Ry_2s2p2d.orb"]
+
+ # ----------------------------------------------------------
+ # 4. Wannier90 Parameters
+ # ----------------------------------------------------------
+ job.set_wannier_parameters(
+ num_wann=30,
+ num_bands=100,
+ projections=["Bi : pz; px; py", "Se : pz; px; py"],
+ dis_win_min=3.0,
+ dis_win_max=18.0,
+ dis_froz_min=3.0,
+ dis_froz_max=14.8,
+ mp_grid=[4, 4, 4],
+ )
+
+ # ----------------------------------------------------------
+ # 5. ABACUS Parameters
+ # ----------------------------------------------------------
+ job.set_abacus_parameters(
+ ecutwfc=100,
+ nbands=100,
+ basis_type="lcao",
+ ks_solver="genelpa",
+ nspin=4,
+ lspinorb=1,
+ )
+
+ # ----------------------------------------------------------
+ # 6. Run
+ # ----------------------------------------------------------
+ try:
+ if DRY_RUN:
+ job._validate_inputs()
+
+ # Step 0: only generate SCF input files (skip ABACUS execution)
+ job.step0_run_scf(
+ scf_mp_grid=[4, 4, 4],
+ )
+
+ # Step 1: generate .win + wannier90 -pp (lightweight)
+ job.step1_generate_wannier_win()
+
+ # Step 2: generate NSCF INPUT/KPT/STRU
+ job.step2_prepare_abacus_input()
+
+ print()
+ print("=" * 60)
+ print("DRY RUN COMPLETE — Input files generated:")
+ print(f" SCF : {job.scf_dir}")
+ print(f" Work : {job.work_dir}")
+ print()
+ print("Generated files to inspect:")
+ print(f" {job.scf_dir}/INPUT (SCF parameters)")
+ print(f" {job.scf_dir}/KPT (SCF k-points)")
+ print(f" {job.scf_dir}/STRU (crystal structure)")
+ print(f" {job.work_dir}/wannier90.win (Wannier90 input)")
+ print(f" {job.work_dir}/wannier90.nnkp (k-point mapping)")
+ print(f" {job.work_dir}/INPUT (NSCF parameters)")
+ print(f" {job.work_dir}/KPT (NSCF k-points)")
+ print(f" {job.work_dir}/STRU (crystal structure)")
+ print()
+ print("To run the full workflow, set DRY_RUN = False")
+ print("=" * 60)
+
+ else:
+ job.run(run_scf=True)
+
+ # === Post-processing check ===
+ print("\n>>> Post-processing check:")
+ hr = job.work_dir / "wannier90_hr.dat"
+ wout = job.work_dir / "wannier90.wout"
+
+ if hr.exists():
+ size_kb = hr.stat().st_size / 1024
+ print(f" [OK] {hr} ({size_kb:.1f} KB)")
+ else:
+ print(f" [MISSING] {hr}")
+
+ if wout.exists():
+ with open(wout) as f:
+ for line in f:
+ if "Final" in line and "Spread" in line:
+ print(f" [OK] {line.strip()}")
+ break
+
+ except FileNotFoundError as e:
+ print(f"\n[FILE ERROR] {e}")
+ print(" [1] wannier90.x in PATH? → which wannier90.x")
+ print(" [2] abacus in PATH? → which abacus")
+ print(" [3] PP / orbital files? → ls ../../../tests/PP_ORB/Bi*.upf ../../../tests/PP_ORB/Bi*.orb")
+ except RuntimeError as e:
+ print(f"\n[RUNTIME ERROR] {e}")
+ except ValueError as e:
+ print(f"\n[INPUT ERROR] {e}")
+
+
+if __name__ == "__main__":
+ main()
diff --git a/interfaces/Wannier90_interface/examples_python/example_pw.py b/interfaces/Wannier90_interface/examples_python/example_pw.py
new file mode 100644
index 00000000000..ff70d2e86eb
--- /dev/null
+++ b/interfaces/Wannier90_interface/examples_python/example_pw.py
@@ -0,0 +1,155 @@
+#!/usr/bin/env python3
+"""
+Example: PW (Plane Wave) Basis
+================================
+Key differences from basic.py:
+ - basis_type = 'pw'
+ - ks_solver = 'cg' (or 'dav', 'cg', 'bpcg')
+ - No orbital files needed
+
+Directory layout:
+ Bi2Se3_pw/
+ ├── scf/ ← Step 0: ABACUS SCF output
+ └── wannier/ ← Step 1~4: Wannier90 workflow
+"""
+
+import os
+import sys
+
+sys.path.append(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
+from abacusw90.interface import ABACUSWannier90
+
+# ============================================================
+# Config
+# ============================================================
+DRY_RUN = False
+BASE_DIR = "./Bi2Se3_pw"
+SCF_DIR = f"{BASE_DIR}/scf"
+WORK_DIR = f"{BASE_DIR}/wannier"
+
+
+def main():
+ print("=== ABACUS Wannier90 Example: PW Basis ===")
+ print(f" SCF dir : {SCF_DIR}")
+ print(f" Work dir : {WORK_DIR}")
+ print(f" Dry run : {DRY_RUN}")
+ print()
+
+ # ----------------------------------------------------------
+ # 1. Initialization
+ # ----------------------------------------------------------
+ job = ABACUSWannier90(
+ work_dir=WORK_DIR,
+ scf_dir=SCF_DIR,
+ )
+
+ # ----------------------------------------------------------
+ # 2. Structure: Bi2Se3 (Rhombohedral, R-3m)
+ # ----------------------------------------------------------
+ lattice = [
+ [-2.069, -3.583614, 0.0],
+ [2.069, -3.583614, 0.0],
+ [0.000, 2.389075, 9.546667],
+ ]
+ atoms = [
+ {"name": "Bi", "pos": [0.399, 0.399, 0.697]},
+ {"name": "Bi", "pos": [0.601, 0.601, 0.303]},
+ {"name": "Se", "pos": [0.000, 0.000, 0.500]},
+ {"name": "Se", "pos": [0.206, 0.206, 0.118]},
+ {"name": "Se", "pos": [0.794, 0.794, 0.882]},
+ ]
+ job.set_structure(lattice, atoms)
+
+ # ----------------------------------------------------------
+ # 3. Dependency files (PW only needs pseudopotentials)
+ # ----------------------------------------------------------
+ job.pp_orbitals = {"Bi": "../../../tests/PP_ORB/Bi_pbe_fr.upf", "Se": "../../../tests/PP_ORB/Se_pbe_fr.upf"}
+ # ← PW基组不需要轨道文件，不设置 orbital_files
+
+ # ----------------------------------------------------------
+ # 4. Wannier90 Parameters
+ # ----------------------------------------------------------
+ job.set_wannier_parameters(
+ num_wann=30,
+ num_bands=100,
+ projections=["Bi : pz; px; py", "Se : pz; px; py"],
+ dis_win_min=3.0,
+ dis_win_max=18.0,
+ dis_froz_min=3.0,
+ dis_froz_max=13.5,
+ mp_grid=[4, 4, 4],
+ )
+
+ # ----------------------------------------------------------
+ # 5. ABACUS Parameters (PW basis)
+ # ----------------------------------------------------------
+ job.set_abacus_parameters(
+ ecutwfc=100,
+ nbands=100,
+ basis_type="pw", # ← Plane wave
+ ks_solver="cg", # ← Conjugate gradient
+ nspin=4,
+ lspinorb=1,
+ )
+
+ # ----------------------------------------------------------
+ # 6. Run
+ # ----------------------------------------------------------
+ try:
+ if DRY_RUN:
+ job._validate_inputs()
+
+ # Step 0: SCF (PW基组)
+ job.step0_run_scf(
+ scf_mp_grid=[4, 4, 4],
+ )
+
+ # Step 1: wannier90 -pp
+ job.step1_generate_wannier_win()
+
+ # Step 2: NSCF input files
+ job.step2_prepare_abacus_input()
+
+ print()
+ print("=" * 60)
+ print("DRY RUN COMPLETE — Input files generated:")
+ print(f" SCF : {job.scf_dir}")
+ print(f" Work : {job.work_dir}")
+ print()
+ print("To run the full workflow, set DRY_RUN = False")
+ print("=" * 60)
+ else:
+ job.run(run_scf=True)
+
+ # === Post-processing check ===
+ print("\n>>> Post-processing check:")
+ hr = job.work_dir / "wannier90_hr.dat"
+ wout = job.work_dir / "wannier90.wout"
+
+ if hr.exists():
+ size_kb = hr.stat().st_size / 1024
+ print(f" [OK] {hr} ({size_kb:.1f} KB)")
+ else:
+ print(f" [MISSING] {hr}")
+
+ if wout.exists():
+ with open(wout) as f:
+ for line in f:
+ if "Final" in line and "Spread" in line:
+ print(f" [OK] {line.strip()}")
+ break
+
+ except FileNotFoundError as e:
+ print(f"\n[FILE ERROR] {e}")
+ print(" [1] wannier90.x in PATH? → which wannier90.x")
+ print(" [2] abacus in PATH? → which abacus")
+ print(" [3] PP files? → ls ../../../tests/PP_ORB/Bi*.upf")
+ except RuntimeError as e:
+ print(f"\n[RUNTIME ERROR] {e}")
+ except ValueError as e:
+ print(f"\n[INPUT ERROR] {e}")
+
+
+if __name__ == "__main__":
+ main()
+
diff --git a/interfaces/Wannier90_interface/pyproject.toml b/interfaces/Wannier90_interface/pyproject.toml
new file mode 100644
index 00000000000..c41b70fdeea
--- /dev/null
+++ b/interfaces/Wannier90_interface/pyproject.toml
@@ -0,0 +1,36 @@
+[build-system]
+requires = ["setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "abacusw90"
+version = "0.1.0"
+description = "A Python interface bridging ABACUS DFT calculations with Wannier90"
+readme = "README.md"
+requires-python = ">=3.8"
+authors = [
+ {name = "G Jin"},
+ {name = "XY Zhou"}
+]
+keywords = ["ABACUS", "Wannier90", "DFT", "Tight-Binding", "Physics"]
+classifiers = [
+ "Development Status :: 3 - Alpha",
+ "Intended Audience :: Science/Research",
+ "Programming Language :: Python :: 3",
+ "Topic :: Scientific/Engineering :: Physics",
+]
+
+dependencies = [
+ "numpy>=1.20.0",
+]
+
+[project.optional-dependencies]
+dev = ["pytest", "black"]
+
+[project.urls]
+Homepage = "https://github.com/deepmodeling/abacus-develop"
+Repository = "https://github.com/deepmodeling/abacus-develop"
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["abacusw90*"]
diff --git a/tests/PP_ORB/Bi_gga_10au_100Ry_2s2p2d.orb b/tests/PP_ORB/Bi_gga_10au_100Ry_2s2p2d.orb
new file mode 100644
index 00000000000..a71beb66602
--- /dev/null
+++ b/tests/PP_ORB/Bi_gga_10au_100Ry_2s2p2d.orb
@@ -0,0 +1,1531 @@
+---------------------------------------------------------------------------
+Element Bi
+Energy Cutoff(Ry) 100
+Radius Cutoff(a.u.) 10
+Lmax 2
+Number of Sorbital--> 2
+Number of Porbital--> 2
+Number of Dorbital--> 2
+---------------------------------------------------------------------------
+SUMMARY END
+
+Mesh 1001
+dr 0.01
+ Type L N
+ 0 0 0
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diff --git a/tests/PP_ORB/Bi_pbe_fr.upf b/tests/PP_ORB/Bi_pbe_fr.upf
new file mode 100644
index 00000000000..503b109bebc
--- /dev/null
+++ b/tests/PP_ORB/Bi_pbe_fr.upf
@@ -0,0 +1,7733 @@
+
+
+
+This pseudopotential file has been produced using the code
+ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+fully-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
+Bi 83.00 12 3 4 both
+#
+# 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
+3 2 10.00
+4 0 2.00
+4 1 6.00
+4 2 10.00
+5 0 2.00
+5 1 6.00
+4 3 14.00
+5 2 10.00
+6 0 2.00
+6 1 3.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+2
+#
+# l, rc, ep, ncon, nbas, qcut
+0 2.40000 -0.52904 4 7 3.60000
+1 2.50000 -0.14947 4 7 4.50000
+2 2.10000 -0.94601 4 7 8.70000
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+4 5 2.00000 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+0 2 1.90000
+1 2 2.47647
+2 2 1.15596
+#
+# MODEL CORE CHARGE
+# icmod, fcfact, rcfact
+3 6.00000 1.34000
+#
+# 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
+
+
+
+
+
+
+
+
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diff --git a/tests/PP_ORB/Se_gga_10au_100Ry_2s2p2d.orb b/tests/PP_ORB/Se_gga_10au_100Ry_2s2p2d.orb
new file mode 100644
index 00000000000..2b2321c3df3
--- /dev/null
+++ b/tests/PP_ORB/Se_gga_10au_100Ry_2s2p2d.orb
@@ -0,0 +1,1531 @@
+---------------------------------------------------------------------------
+Element Se
+Energy Cutoff(Ry) 100
+Radius Cutoff(a.u.) 10
+Lmax 2
+Number of Sorbital--> 2
+Number of Porbital--> 2
+Number of Dorbital--> 2
+---------------------------------------------------------------------------
+SUMMARY END
+
+Mesh 1001
+dr 0.01
+ Type L N
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+1.08144750805548e-03 1.06814938933129e-03 1.05393159504783e-03 1.03883529609898e-03
+1.02290044973599e-03 1.00616583530201e-03 9.88669109023451e-04 9.70446876269705e-04
+9.51534779560110e-04 9.31967600472139e-04 9.11779373489719e-04 8.91003509759441e-04
+8.69672928642878e-04 8.47820194916595e-04 8.25477659441790e-04 8.02677601122251e-04
+7.79452367985772e-04 7.55834515255144e-04 7.31856938335007e-04 7.07552998703084e-04
+6.82956640790033e-04 6.58102498025626e-04 6.33025986350461e-04 6.07763383607468e-04
+5.82351893367905e-04 5.56829691878918e-04 5.31235956963652e-04 5.05610877857580e-04
+4.79995645116895e-04 4.54432419917921e-04 4.28964282263818e-04 4.03635157884145e-04
+3.78489723942343e-04 3.53573294140316e-04 3.28931684449850e-04 3.04611061567362e-04
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+-3.97428484961027e-05 -3.34272257254946e-05 -2.72150969888031e-05 -2.13359043738435e-05
+-1.59921754784900e-05 -1.13462679739418e-05 -7.50901375074930e-06 -4.53143232827851e-06
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+0.00000000000000e+00
diff --git a/tests/PP_ORB/Se_pbe_fr.upf b/tests/PP_ORB/Se_pbe_fr.upf
new file mode 100644
index 00000000000..0ff2fd30152
--- /dev/null
+++ b/tests/PP_ORB/Se_pbe_fr.upf
@@ -0,0 +1,6072 @@
+
+
+
+This pseudopotential file has been produced using the code
+ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+fully-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
+Se 34.00 5 3 4 both
+#
+# 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
+3 2 10.00
+4 0 2.00
+4 1 4.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+2
+#
+# l, rc, ep, ncon, nbas, qcut
+0 1.80000 -0.63512 4 8 5.40000
+1 1.50000 -0.23481 4 8 7.80000
+2 1.90000 -1.93833 4 9 9.20000
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+4 5 1.50000 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+0 2 4.50000
+1 2 4.49540
+2 2 1.98685
+#
+# MODEL CORE CHARGE
+# icmod, fcfact, rcfact
+3 5.00000 1.40000
+#
+# 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
+
+
+
+
+
+
+
+
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+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
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