diff --git a/deepmd/utils/data.py b/deepmd/utils/data.py index 5d324afb95..0d6fc1d7ff 100644 --- a/deepmd/utils/data.py +++ b/deepmd/utils/data.py @@ -6,6 +6,7 @@ from typing import ( List, Optional, + Tuple, ) import numpy as np @@ -15,6 +16,10 @@ GLOBAL_NP_FLOAT_PRECISION, ) from deepmd.utils import random as dp_random +from deepmd.utils.density import ( + calculate_density, + generate_grid, +) from deepmd.utils.path import ( DPPath, ) @@ -58,6 +63,8 @@ def __init__( modifier=None, trn_all_set: bool = False, sort_atoms: bool = True, + density_grid_size: Tuple[int, int, int] = (100, 100, 100), + density_origin: np.ndarray = np.zeros(3), ): """Constructor.""" root = DPPath(sys_path) @@ -126,6 +133,8 @@ def __init__( self.nframes = np.sum(frames_list) # The prefix sum stores the range of indices contained in each directory, which is needed by get_item method self.prefix_sum = np.cumsum(frames_list).tolist() + self.density_grid_size = density_grid_size + self.density_origin = density_origin def add( self, @@ -607,7 +616,35 @@ def _load_data( else: dtype = GLOBAL_NP_FLOAT_PRECISION path = set_name / (key + ".npy") - if path.is_file(): + if key == "grid": + box_path = set_name / "box.npy" + boxes = box_path.load_numpy() + data = [] + for box in boxes: + box = box.reshape(3,3) + grid = generate_grid(box, self.density_grid_size, self.density_origin) # [ngrids, 3] + data.append(grid) + data = np.stack(data) # [nframes, ngrids, 3] + return np.float32(1.0), data + elif key == "density" and path.is_file(): + path_list = path.load_numpy() + box_path = set_name / "box.npy" + boxes = box_path.load_numpy() + data = [] + for idx, path in enumerate(path_list): + filename = set_name / path[0] + densities = [] + box = boxes[idx] + box = box.reshape(3,3) + for _, batch_densities in calculate_density( + str(filename), box, self.density_grid_size, self.density_origin + ): + densities.append(batch_densities) + densities = np.concatenate(densities) # [ngrids] + data.append(densities) + data = np.stack(data) # [nframes, ngrids] + return np.float32(1.0), data + elif path.is_file(): data = path.load_numpy().astype(dtype) try: # YWolfeee: deal with data shape error if atomic: diff --git a/deepmd/utils/density.py b/deepmd/utils/density.py new file mode 100644 index 0000000000..eaa81cb2a5 --- /dev/null +++ b/deepmd/utils/density.py @@ -0,0 +1,135 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import numpy as np +from typing import Tuple +class DensityCalculator: + def __init__(self, binary_file: str, lattice_constant: float): + self.lattice_constant = lattice_constant # in Bohr + self.read_binary_file(binary_file) + + def read_binary_file(self, filename: str): + # Read the binary file for g_vectors & rhog + with open(filename, 'rb') as f: + # Read header + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == 3, f"Unexpected header value: {size}" + + self.gammaonly, self.ngm_g, self.nspin = np.fromfile(f, dtype=np.int32, count=3) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the last '3' + + # Read reciprocal lattice vectors + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == 9, f"Unexpected header value: {size}" + self.bmat = np.fromfile(f, dtype=np.float64, count=9).reshape(3, 3) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the last '9' + + # Read Miller indices + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == self.ngm_g * 3, f"Unexpected Miller indices size: {size}" + self.miller_indices = np.fromfile(f, dtype=np.int32, count=self.ngm_g*3).reshape(self.ngm_g, 3) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the size at the end + + # Read rhog + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == self.ngm_g, f"Unexpected rhog size: {size}" + self.rhog = np.fromfile(f, dtype=np.complex128, count=self.ngm_g) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the size at the end + + # If nspin == 2, read second spin component + if self.nspin == 2: + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == self.ngm_g, f"Unexpected rhog_spin2 size: {size}" + self.rhog_spin2 = np.fromfile(f, dtype=np.complex128, count=self.ngm_g) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the size at the end + + # Calculate real space lattice vectors (dimensionless) + self.lat_vec = np.linalg.inv(self.bmat).T + + # Calculate cell volume + self.cell_volume = np.abs(np.linalg.det(self.lattice_constant * self.lat_vec)) + + # Calculate G vectors (in units of 2π/lattice_constant) + self.bmat = 2 * np.pi * self.bmat / self.lattice_constant + # self.g_vectors = 2 * np.pi * np.dot(self.miller_indices, self.bmat.T) + self.g_vectors = np.dot(self.miller_indices, self.bmat.T) + def calculate_density_batch(self, points: np.ndarray) -> np.ndarray: + """ + Calculate the exact density using Fourier transform. + + Args: + points (np.ndarray): Array of points in real space, shape (n, 3), in units of lattice_constant + + Returns: + np.ndarray: Exact density values + """ + phases = np.exp(1j * np.dot(points, self.g_vectors.T)) + densities = np.real(np.dot(phases, self.rhog)) + return densities + + def get_lattice_vectors(self) -> np.ndarray: + """ + Get the real space lattice vectors. + + Returns: + np.ndarray: Real space lattice vectors, shape (3, 3), in Bohr units + """ + return self.lattice_constant * self.lat_vec + + +# def generate_grid( +# lattice_vectors: np.ndarray, +# grid_size: Tuple[int, int, int], +# origin: np.ndarray = np.zeros(3), +# ) -> np.ndarray: +# """ +# 生成给定晶格和网格大小的实空间网格点。 + +# 参数: +# lattice_vectors (np.ndarray): 形状为 (3, 3) 的晶格向量 +# grid_size (Tuple[int, int, int]): 三个方向上的网格点数 +# origin (np.ndarray): 网格原点坐标，默认为 (0, 0, 0) + +# 返回: +# np.ndarray: 形状为 (N, 3) 的网格点坐标数组 +# """ +# nx, ny, nz = grid_size +# x = np.linspace(0, 1, nx, endpoint=False) +# y = np.linspace(0, 1, ny, endpoint=False) +# z = np.linspace(0, 1, nz, endpoint=False) + +# grid = np.meshgrid(x, y, z, indexing="ij") +# points = np.stack(grid, axis=-1).reshape(-1, 3) + +# # 将分数坐标转换为实空间坐标 +# real_points = np.dot(points, lattice_vectors) + origin + +# return real_points + + +# def calculate_density( +# filename: str, +# lattice_vectors: np.ndarray, +# grid_size: Tuple[int, int, int], +# origin: np.ndarray = np.zeros(3), +# batch_size: int = 1000, +# ) -> Iterator[Tuple[np.ndarray, np.ndarray]]: +# """ +# 计算给定网格的电子密度，以迭代器形式返回结果。 + +# 参数: +# filename (str): 包含 n(G) 数据的二进制文件路径 +# grid_size (Tuple[int, int, int]): 三个方向上的网格点数 +# origin (np.ndarray): 网格原点坐标，默认为 (0, 0, 0) +# lattice_vectors (np.ndarray): 形状为 (3, 3) 的晶格向量 +# batch_size (int): 每批处理的点数 + +# 返回: +# Iterator[Tuple[np.ndarray, np.ndarray]]: yielding (坐标, 密度值) 对 +# """ +# calculator = DensityCalculator(filename) + +# points = generate_grid(lattice_vectors, grid_size, origin) + +# for i in range(0, len(points), batch_size): +# batch_points = points[i : i + batch_size] +# batch_densities = calculator.calculate_density_batch(batch_points) +# yield batch_points, batch_densities diff --git a/source/tests/dentest/dataset/Al13Cu3/set.000/box.npy b/source/tests/dentest/dataset/Al13Cu3/set.000/box.npy new file mode 100644 index 0000000000..7ae1332265 Binary files /dev/null and b/source/tests/dentest/dataset/Al13Cu3/set.000/box.npy differ diff --git a/source/tests/dentest/dataset/Al13Cu3/set.000/coord.npy b/source/tests/dentest/dataset/Al13Cu3/set.000/coord.npy new file mode 100644 index 0000000000..bd2c0fd166 Binary files /dev/null and b/source/tests/dentest/dataset/Al13Cu3/set.000/coord.npy differ diff --git a/source/tests/dentest/dataset/Al13Cu3/set.000/densities/ABACUS-CHARGE-DENSITY.000000.restart b/source/tests/dentest/dataset/Al13Cu3/set.000/densities/ABACUS-CHARGE-DENSITY.000000.restart new file mode 100644 index 0000000000..742831b53c Binary files /dev/null and b/source/tests/dentest/dataset/Al13Cu3/set.000/densities/ABACUS-CHARGE-DENSITY.000000.restart differ diff --git a/source/tests/dentest/dataset/Al13Cu3/set.000/density.npy b/source/tests/dentest/dataset/Al13Cu3/set.000/density.npy new file mode 100644 index 0000000000..09c0587fc0 Binary files /dev/null and b/source/tests/dentest/dataset/Al13Cu3/set.000/density.npy differ diff --git a/source/tests/dentest/dataset/Al13Cu3/set.000/energy.npy b/source/tests/dentest/dataset/Al13Cu3/set.000/energy.npy new file mode 100644 index 0000000000..a0a766591c Binary files /dev/null and b/source/tests/dentest/dataset/Al13Cu3/set.000/energy.npy differ diff --git a/source/tests/dentest/dataset/Al13Cu3/set.000/force.npy b/source/tests/dentest/dataset/Al13Cu3/set.000/force.npy new file mode 100644 index 0000000000..3ef0ca5d78 Binary files /dev/null and b/source/tests/dentest/dataset/Al13Cu3/set.000/force.npy differ diff --git a/source/tests/dentest/dataset/Al13Cu3/type.raw b/source/tests/dentest/dataset/Al13Cu3/type.raw new file mode 100644 index 0000000000..8269f9313a --- /dev/null +++ b/source/tests/dentest/dataset/Al13Cu3/type.raw @@ -0,0 +1,16 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 diff --git a/source/tests/dentest/dataset/Al13Cu3/type_map.raw b/source/tests/dentest/dataset/Al13Cu3/type_map.raw new file mode 100644 index 0000000000..23ad967b5a --- /dev/null +++ b/source/tests/dentest/dataset/Al13Cu3/type_map.raw @@ -0,0 +1,2 @@ +Al +Cu diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/.completed b/source/tests/dentest/dataset/Mg1Al20Cu11/.completed new file mode 100755 index 0000000000..19f86f493a --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/.completed @@ -0,0 +1 @@ +done diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/.lbg-18431-14407614_base.sh b/source/tests/dentest/dataset/Mg1Al20Cu11/.lbg-18431-14407614_base.sh new file mode 100755 index 0000000000..32e274067e --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/.lbg-18431-14407614_base.sh @@ -0,0 +1 @@ +ulimit -s unlimited;ulimit -m unlimited;cd /home/input_lbg-18431-14407614;touch /home/input_lbg-18431-14407614/STDOUTERR;/bin/bash /home/input_lbg-18431-14407614/lbg-18431-14407614.sh >/home/input_lbg-18431-14407614/STDOUTERR 2>&1 \ No newline at end of file diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/.lbg-compute-completed b/source/tests/dentest/dataset/Mg1Al20Cu11/.lbg-compute-completed new file mode 100755 index 0000000000..19f86f493a --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/.lbg-compute-completed @@ -0,0 +1 @@ +done diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/INPUT b/source/tests/dentest/dataset/Mg1Al20Cu11/INPUT new file mode 100755 index 0000000000..165d903f47 --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/INPUT @@ -0,0 +1,13 @@ +INPUT_PARAMETERS +calculation scf +ecutwfc 100.000000 +scf_thr 1.000000e-07 +scf_nmax 100 +basis_type pw +dft_functional pbe +gamma_only 0 +kspacing 0.1 +symmetry 0 +mixing_beta 0.1 +out_chg 1 7 +ks_solver dav_subspace \ No newline at end of file diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/KPT b/source/tests/dentest/dataset/Mg1Al20Cu11/KPT new file mode 100755 index 0000000000..8024a9c195 --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 4 3 0 0 0 diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/.SPIN1_CHG.cube.swp b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/.SPIN1_CHG.cube.swp new file mode 100644 index 0000000000..766b60e518 Binary files /dev/null and b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/.SPIN1_CHG.cube.swp differ diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/ABACUS-CHARGE-DENSITY.restart b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/ABACUS-CHARGE-DENSITY.restart new file mode 100755 index 0000000000..9699d4328f Binary files /dev/null and b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/ABACUS-CHARGE-DENSITY.restart differ diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/SPIN1_CHG.cube b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/SPIN1_CHG.cube new file mode 100755 index 0000000000..19c5fc5207 --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/SPIN1_CHG.cube @@ -0,0 +1,295283 @@ +STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x +1 (nspin) 0.330175 (fermi energy, in Ry) +32 0.0 0.0 0.0 +81 0.157722 0.000000 0.000000 +135 0.000380 0.153904 0.000000 +160 0.001207 -0.002729 0.150435 + 12 10.000000 8.551087 3.298876 4.226939 + 13 11.000000 10.898447 18.154675 14.868611 + 13 11.000000 1.054864 7.492764 4.200918 + 13 11.000000 11.890440 15.521833 10.299045 + 13 11.000000 9.548994 13.555024 5.619535 + 13 11.000000 4.170701 0.359615 6.286968 + 13 11.000000 8.403309 4.614617 9.408455 + 13 11.000000 4.010963 13.620069 9.883683 + 13 11.000000 0.438511 7.566576 9.676701 + 13 11.000000 5.274660 10.301483 5.452975 + 13 11.000000 8.459699 18.502630 6.259208 + 13 11.000000 1.040634 9.834248 14.228920 + 13 11.000000 5.965828 11.216167 14.578122 + 13 11.000000 5.643251 5.450613 14.655204 + 13 11.000000 1.842011 16.522121 6.113888 + 13 11.000000 2.888295 2.857871 10.538605 + 13 11.000000 2.944080 18.724502 12.031451 + 13 11.000000 10.190197 2.744582 14.192108 + 13 11.000000 9.049294 11.299863 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8.7155237e-05 1.0512404e-04 1.2751043e-04 + 1.5521568e-04 1.8933945e-04 2.3153049e-04 2.8397089e-04 diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/kpoints b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/kpoints new file mode 100755 index 0000000000..58027de02f --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/OUT.ABACUS/kpoints @@ -0,0 +1,99 @@ + nkstot now = 31 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 0.0167 + 2 -0.20000000 0.00000000 0.00000000 0.0333 + 3 -0.40000000 0.00000000 0.00000000 0.0333 + 4 0.00000000 -0.25000000 0.00000000 0.0333 + 5 -0.20000000 -0.25000000 0.00000000 0.0333 + 6 -0.40000000 -0.25000000 0.00000000 0.0333 + 7 0.40000000 -0.25000000 0.00000000 0.0333 + 8 0.20000000 -0.25000000 0.00000000 0.0333 + 9 0.00000000 0.50000000 0.00000000 0.0167 + 10 -0.20000000 0.50000000 0.00000000 0.0333 + 11 -0.40000000 0.50000000 0.00000000 0.0333 + 12 0.00000000 0.00000000 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https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 222cc9f75 (Sun Aug 25 23:24:24 2024 +0800) + + Wed Aug 28 18:45:52 2024 + MAKE THE DIR : OUT.ABACUS/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8255C CPU @ 2.50GHz + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Mg: [Ne] 3s2 + Warning: the number of valence electrons in pseudopotential > 3 for Al: [Ne] 3s2 3p1 + Warning: the number of valence electrons in pseudopotential > 11 for Cu: [Ar] 3d10 4s1 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 81 * 135 * 160 + UNIFORM GRID DIM(BIG) : 81 * 135 * 160 + DONE(0.340421 SEC) : SETUP UNITCELL + DONE(0.380854 SEC) : INIT K-POINTS + --------------------------------------------------------- + Self-consistent calculations for electrons + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 31 16 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + Mg 1 + Al 20 + Cu 11 + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.41265 SEC) : INIT PLANEWAVE + DONE(1.34698 SEC) : LOCAL POTENTIAL + DONE(1.5009 SEC) : NON-LOCAL POTENTIAL + MEMORY FOR PSI (MB) : 852.01 + DONE(1.50099 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + START CHARGE : atomic + DONE(2.59795 SEC) : INIT SCF + * * * * * * + << Start SCF iteration. + ITER ETOT/eV EDIFF/eV DRHO TIME/s + DS1 -9.37954883e+04 0.00000000e+00 2.8216e+00 1783.00 + DS2 -9.37936283e+04 1.85991958e+00 9.5977e-01 481.15 + DS3 -9.37937260e+04 -9.76708196e-02 2.9093e-01 520.32 + DS4 -9.37929693e+04 7.56744448e-01 1.6667e-01 451.83 + DS5 -9.37928809e+04 8.83371373e-02 4.7895e-02 541.56 + DS6 -9.37929270e+04 -4.60257289e-02 1.0022e-02 575.82 + DS7 -9.37929185e+04 8.46280832e-03 5.6708e-03 485.58 + DS8 -9.37929167e+04 1.79761907e-03 2.1141e-03 537.99 + DS9 -9.37929182e+04 -1.47743116e-03 8.6174e-04 527.87 + DS10 -9.37929183e+04 -1.15238610e-04 2.9286e-04 532.40 + DS11 -9.37929184e+04 -1.14247292e-04 1.2419e-04 568.52 + DS12 -9.37929184e+04 -2.04579150e-05 3.3262e-05 479.71 + DS13 -9.37929185e+04 -3.90191700e-05 9.2902e-06 592.88 + DS14 -9.37929185e+04 -6.16152793e-06 2.9876e-06 478.90 + DS15 -9.37929185e+04 -1.36001094e-06 1.2615e-06 539.56 + DS16 -9.37929185e+04 -3.77936184e-07 5.7122e-07 478.52 + DS17 -9.37929185e+04 -9.40954925e-07 1.0720e-07 590.79 + DS18 -9.37929185e+04 -1.81357891e-07 4.8280e-08 499.94 + >> Leave SCF iteration. + * * * * * * +TIME STATISTICS +--------------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +--------------------------------------------------------------------------------- + total 10670.74 15 711.38 100.00 + Driver reading 0.12 1 0.12 0.00 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 10670.63 1 10670.63 100.00 + UnitCell check_tau 0.00 1 0.00 0.00 + PW_Basis_Sup setuptransform 0.10 1 0.10 0.00 + PW_Basis_Sup distributeg 0.01 1 0.01 0.00 + mymath heapsort 0.01 3 0.00 0.00 + PW_Basis_K setuptransform 0.02 1 0.02 0.00 + PW_Basis_K distributeg 0.01 1 0.01 0.00 + PW_Basis setup_struc_factor 0.04 1 0.04 0.00 + ppcell_vnl init 0.03 1 0.03 0.00 + ppcell_vl init_vloc 0.85 1 0.85 0.01 + ppcell_vnl init_vnl 0.15 1 0.15 0.00 + WF_atomic init_at_1 0.00 1 0.00 0.00 + wavefunc wfcinit 0.00 1 0.00 0.00 + Ions opt_ions 10668.98 1 10668.98 99.98 + ESolver_KS_PW runner 10668.98 1 10668.98 99.98 + ESolver_KS_PW before_scf 1.10 1 1.10 0.01 + H_Ewald_pw compute_ewald 0.02 1 0.02 0.00 + Charge set_rho_core 0.00 1 0.00 0.00 + Charge atomic_rho 0.97 1 0.97 0.01 + PW_Basis_Sup recip2real 0.65 114 0.01 0.01 + PW_Basis_Sup gathers_scatterp 0.31 114 0.00 0.00 + Potential init_pot 0.10 1 0.10 0.00 + Potential update_from_charge 1.98 19 0.10 0.02 + Potential cal_fixed_v 0.01 1 0.01 0.00 + PotLocal cal_fixed_v 0.01 1 0.01 0.00 + Potential cal_v_eff 1.97 19 0.10 0.02 + H_Hartree_pw v_hartree 0.23 19 0.01 0.00 + PW_Basis_Sup real2recip 0.84 154 0.01 0.01 + PW_Basis_Sup gatherp_scatters 0.41 154 0.00 0.00 + PotXC cal_v_eff 1.73 19 0.09 0.02 + XC_Functional v_xc 1.72 19 0.09 0.02 + Potential interpolate_vrs 0.00 19 0.00 0.00 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + ESolver_KS_PW hamilt2density 10663.93 19 561.26 99.94 + HSolverPW solve 10663.90 19 561.26 99.94 + Nonlocal getvnl 9.44 589 0.02 0.09 + pp_cell_vnl getvnl 9.44 589 0.02 0.09 + Structure_Factor get_sk 2.32 589 0.00 0.02 + Diago_DavSubspace diag_once 8543.44 589 14.50 80.06 + Diago_DavSubspace first 4558.75 589 7.74 42.72 + DavSubspace hpsi_func 7375.16 4183 1.76 69.12 + Operator hPsi 7359.39 4183 1.76 68.97 + Operator EkineticPW 45.99 4183 0.01 0.43 + Operator VeffPW 6201.63 4183 1.48 58.12 + PW_Basis_K recip2real 3294.46 1179589 0.00 30.87 + PW_Basis_K gathers_scatterp 1584.55 1179589 0.00 14.85 + PW_Basis_K real2recip 2822.53 1023504 0.00 26.45 + PW_Basis_K gatherp_scatters 1288.65 1023504 0.00 12.08 + Operator NonlocalPW 1111.74 4183 0.27 10.42 + Nonlocal add_nonlocal_pp 472.10 4183 0.11 4.42 + Diago_DavSubspace cal_elem 845.06 3656 0.23 7.92 + Diago_DavSubspace diag_zhegvx 847.37 3656 0.23 7.94 + Diago_DavSubspace cal_grad 2323.54 3067 0.76 21.77 + Diago_DavSubspace check_update 0.01 3067 0.00 0.00 + Diago_DavSubspace last 174.86 682 0.26 1.64 + Diago_DavSubspace refresh 26.82 93 0.29 0.25 + ElecStatePW psiToRho 593.69 19 31.25 5.56 + Charge_Mixing get_drho 0.19 19 0.01 0.00 + Charge_Mixing inner_product_recip_rho 0.01 19 0.00 0.00 + Charge mix_rho 0.32 17 0.02 0.00 + Charge Broyden_mixing 0.17 17 0.01 0.00 + Diago_DavSubspace subspace 4414.53 264 16.72 41.37 + DiagoIterAssist diagH_LAPACK 15.87 527 0.03 0.15 + Diago_DavSubspace diagH_subspace 4410.90 264 16.71 41.34 + Charge_Mixing inner_product_recip_hartree 0.15 200 0.00 0.00 + ESolver_KS_PW after_scf 1.52 1 1.52 0.01 + ModuleIO write_rhog 0.53 1 0.53 0.01 + ModuleIO write_istate_info 0.03 1 0.03 0.00 +--------------------------------------------------------------------------------- + + + START Time : Wed Aug 28 18:45:52 2024 + FINISH Time : Wed Aug 28 21:43:43 2024 + TOTAL Time : 10671 + SEE INFORMATION IN : OUT.ABACUS/ diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/params.json b/source/tests/dentest/dataset/Mg1Al20Cu11/params.json new file mode 100755 index 0000000000..de27903e84 --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/params.json @@ -0,0 +1,12 @@ +{ + "job_name": "MgAlCu", + "command": "bash -c \"mpirun -n 16 /usr/local/bin/abacus > log \"", + "log_file": "log", + "backward_files": [], + "project_id": 27666, + "platform": "ali", + "disk_size": 40, + "machine_type": "c32_m64_cpu", + "image_name": "registry.dp.tech/dptech/prod-18431/abacus-outchg:v4", + "job_type": "container" +} diff --git a/source/tests/dentest/dataset/Mg1Al20Cu11/time.json b/source/tests/dentest/dataset/Mg1Al20Cu11/time.json new file mode 100755 index 0000000000..09cffb3144 --- /dev/null +++ b/source/tests/dentest/dataset/Mg1Al20Cu11/time.json @@ -0,0 +1,650 @@ +{ + "total": 10670.7, + "sub": [ + { + "class_name": "Charge", + "sub": [ + { + "name": "Broyden_mixing", + "cpu_second": 0.165588123913494, + "calls": 17, 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0.000079792029421 + } + ] + }, + { + "class_name": "ppcell_vnl", + "sub": [ + { + "name": "init", + "cpu_second": 0.0349983851905655, + "calls": 1, + "cpu_second_per_call": 0.034998385190566, + "cpu_second_per_total": 0.000003279845317 + }, + { + "name": "init_vnl", + "cpu_second": 0.153871496572158, + "calls": 1, + "cpu_second_per_call": 0.153871496572158, + "cpu_second_per_total": 0.000014419942653 + } + ] + }, + { + "class_name": "wavefunc", + "sub": [ + { + "name": "wfcinit", + "cpu_second": 1.63184035386621e-05, + "calls": 1, + "cpu_second_per_call": 0.000016318403539, + "cpu_second_per_total": 0.000000001529266 + } + ] + } + ] +} diff --git a/source/tests/dentest/density.py b/source/tests/dentest/density.py new file mode 100644 index 0000000000..eaa81cb2a5 --- /dev/null +++ b/source/tests/dentest/density.py @@ -0,0 +1,135 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import numpy as np +from typing import Tuple +class DensityCalculator: + def __init__(self, binary_file: str, lattice_constant: float): + self.lattice_constant = lattice_constant # in Bohr + self.read_binary_file(binary_file) + + def read_binary_file(self, filename: str): + # Read the binary file for g_vectors & rhog + with open(filename, 'rb') as f: + # Read header + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == 3, f"Unexpected header value: {size}" + + self.gammaonly, self.ngm_g, self.nspin = np.fromfile(f, dtype=np.int32, count=3) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the last '3' + + # Read reciprocal lattice vectors + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == 9, f"Unexpected header value: {size}" + self.bmat = np.fromfile(f, dtype=np.float64, count=9).reshape(3, 3) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the last '9' + + # Read Miller indices + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == self.ngm_g * 3, f"Unexpected Miller indices size: {size}" + self.miller_indices = np.fromfile(f, dtype=np.int32, count=self.ngm_g*3).reshape(self.ngm_g, 3) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the size at the end + + # Read rhog + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == self.ngm_g, f"Unexpected rhog size: {size}" + self.rhog = np.fromfile(f, dtype=np.complex128, count=self.ngm_g) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the size at the end + + # If nspin == 2, read second spin component + if self.nspin == 2: + size = np.fromfile(f, dtype=np.int32, count=1)[0] + assert size == self.ngm_g, f"Unexpected rhog_spin2 size: {size}" + self.rhog_spin2 = np.fromfile(f, dtype=np.complex128, count=self.ngm_g) + _ = np.fromfile(f, dtype=np.int32, count=1)[0] # Skip the size at the end + + # Calculate real space lattice vectors (dimensionless) + self.lat_vec = np.linalg.inv(self.bmat).T + + # Calculate cell volume + self.cell_volume = np.abs(np.linalg.det(self.lattice_constant * self.lat_vec)) + + # Calculate G vectors (in units of 2π/lattice_constant) + self.bmat = 2 * np.pi * self.bmat / self.lattice_constant + # self.g_vectors = 2 * np.pi * np.dot(self.miller_indices, self.bmat.T) + self.g_vectors = np.dot(self.miller_indices, self.bmat.T) + def calculate_density_batch(self, points: np.ndarray) -> np.ndarray: + """ + Calculate the exact density using Fourier transform. + + Args: + points (np.ndarray): Array of points in real space, shape (n, 3), in units of lattice_constant + + Returns: + np.ndarray: Exact density values + """ + phases = np.exp(1j * np.dot(points, self.g_vectors.T)) + densities = np.real(np.dot(phases, self.rhog)) + return densities + + def get_lattice_vectors(self) -> np.ndarray: + """ + Get the real space lattice vectors. + + Returns: + np.ndarray: Real space lattice vectors, shape (3, 3), in Bohr units + """ + return self.lattice_constant * self.lat_vec + + +# def generate_grid( +# lattice_vectors: np.ndarray, +# grid_size: Tuple[int, int, int], +# origin: np.ndarray = np.zeros(3), +# ) -> np.ndarray: +# """ +# 生成给定晶格和网格大小的实空间网格点。 + +# 参数: +# lattice_vectors (np.ndarray): 形状为 (3, 3) 的晶格向量 +# grid_size (Tuple[int, int, int]): 三个方向上的网格点数 +# origin (np.ndarray): 网格原点坐标，默认为 (0, 0, 0) + +# 返回: +# np.ndarray: 形状为 (N, 3) 的网格点坐标数组 +# """ +# nx, ny, nz = grid_size +# x = np.linspace(0, 1, nx, endpoint=False) +# y = np.linspace(0, 1, ny, endpoint=False) +# z = np.linspace(0, 1, nz, endpoint=False) + +# grid = np.meshgrid(x, y, z, indexing="ij") +# points = np.stack(grid, axis=-1).reshape(-1, 3) + +# # 将分数坐标转换为实空间坐标 +# real_points = np.dot(points, lattice_vectors) + origin + +# return real_points + + +# def calculate_density( +# filename: str, +# lattice_vectors: np.ndarray, +# grid_size: Tuple[int, int, int], +# origin: np.ndarray = np.zeros(3), +# batch_size: int = 1000, +# ) -> Iterator[Tuple[np.ndarray, np.ndarray]]: +# """ +# 计算给定网格的电子密度，以迭代器形式返回结果。 + +# 参数: +# filename (str): 包含 n(G) 数据的二进制文件路径 +# grid_size (Tuple[int, int, int]): 三个方向上的网格点数 +# origin (np.ndarray): 网格原点坐标，默认为 (0, 0, 0) +# lattice_vectors (np.ndarray): 形状为 (3, 3) 的晶格向量 +# batch_size (int): 每批处理的点数 + +# 返回: +# Iterator[Tuple[np.ndarray, np.ndarray]]: yielding (坐标, 密度值) 对 +# """ +# calculator = DensityCalculator(filename) + +# points = generate_grid(lattice_vectors, grid_size, origin) + +# for i in range(0, len(points), batch_size): +# batch_points = points[i : i + batch_size] +# batch_densities = calculator.calculate_density_batch(batch_points) +# yield batch_points, batch_densities diff --git a/source/tests/dentest/test_density.py b/source/tests/dentest/test_density.py new file mode 100644 index 0000000000..a4fbb0f2dc --- /dev/null +++ b/source/tests/dentest/test_density.py @@ -0,0 +1,101 @@ +import pytest +import numpy as np +from density import DensityCalculator +import os + +class TestDensityCalculatorRhog: + @pytest.fixture + def sample_files(self): + test_sys = os.path.join(os.path.dirname(__file__), "dataset/Mg1Al20Cu11") # frame 0 in Mg1Al20Cu11 + cube_file = os.path.join(test_sys, "OUT.ABACUS", "SPIN1_CHG.cube") + binary_file = os.path.join(test_sys, "OUT.ABACUS", "ABACUS-CHARGE-DENSITY.restart") + return str(cube_file), str(binary_file) + + @pytest.fixture + def calculator(self, sample_files): + _, binary_file = sample_files + lattice_constant = 1.8897261246257702 + return DensityCalculator(binary_file, lattice_constant) + + @pytest.fixture + def cube_data(self, sample_files): + cube_file, _ = sample_files + return self.read_cube_file(cube_file) + + def read_cube_file(self, filename: str) -> dict: + cube_data = {} + with open(filename, 'r') as f: + f.readline() # Skip first comment line + f.readline() # Skip second comment line + + parts = f.readline().split() + cube_data['natoms'] = int(parts[0]) + cube_data['origin'] = np.array([float(p) for p in parts[1:4]]) + + cube_data['nx'], cube_data['ny'], cube_data['nz'] = [], [], [] + cube_data['grid_spacing'] = np.zeros((3, 3)) + for i in range(3): + parts = f.readline().split() + cube_data[f'n{["x", "y", "z"][i]}'] = int(parts[0]) + cube_data['grid_spacing'][i] = [float(p) for p in parts[1:4]] + + cube_data['atoms'] = [] + for _ in range(cube_data['natoms']): + parts = f.readline().split() + atom_data = [int(parts[0])] + [float(p) for p in parts[1:5]] + cube_data['atoms'].append(atom_data) + + density = [] + for line in f: + density.extend([float(x) for x in line.split()]) + + cube_data['density'] = np.array(density).reshape( + (cube_data['nx'], cube_data['ny'], cube_data['nz']) + ) + + return cube_data + + def test_file_reading(self, calculator): + assert calculator.ngm_g > 0 + assert calculator.rhog.shape == (calculator.ngm_g,) + assert calculator.lat_vec.shape == (3, 3) + assert calculator.g_vectors.shape == (calculator.ngm_g, 3) + + def test_density_calculation(self, calculator, cube_data): + num_test_points = 1000 # Adjust this number based on your memory constraints + nx, ny, nz = cube_data['nx'], cube_data['ny'], cube_data['nz'] + + # Generate random indices + random_indices = np.random.choice(nx * ny * nz, num_test_points, replace=False) + x_indices = random_indices // (ny * nz) + y_indices = (random_indices % (ny * nz)) // nz + z_indices = random_indices % nz + + # Get cube densities at these points + cube_densities = cube_data['density'][x_indices, y_indices, z_indices] + + # Calculate real space coordinates + grid_coords = np.column_stack([x_indices, y_indices, z_indices]) + real_coords = np.dot(grid_coords, cube_data['grid_spacing']) + cube_data['origin'] + + # Calculate densities using rhog method + rhog_densities = calculator.calculate_density_batch(real_coords) + + # Compare densities + relative_diff = np.abs((rhog_densities - cube_densities) / cube_densities) + max_relative_diff = np.max(relative_diff) + mean_relative_diff = np.mean(relative_diff) + + print(f"Max relative difference: {max_relative_diff:.5e}") + print(f"Mean relative difference: {mean_relative_diff:.5e}") + + assert max_relative_diff < 1e-3 + assert mean_relative_diff < 1e-4 + + def test_periodic_boundary_conditions(self, calculator): + lattice_vectors = calculator.get_lattice_vectors() + point1 = np.array([[0, 0, 0]]) + point2 = lattice_vectors @ np.array([3, 1, 1]) + density1 = calculator.calculate_density_batch(point1) + density2 = calculator.calculate_density_batch(point2) + assert np.isclose(density1, density2) \ No newline at end of file diff --git a/source/tests/dentest/test_density_loader.py b/source/tests/dentest/test_density_loader.py new file mode 100644 index 0000000000..aebcbe78b4 --- /dev/null +++ b/source/tests/dentest/test_density_loader.py @@ -0,0 +1,60 @@ +import unittest +import numpy as np +import os +import shutil +from deepmd.env import GLOBAL_NP_FLOAT_PRECISION +from deepmd.utils.data import DeepmdData + +class TestDensityDataLoader(unittest.TestCase): + @classmethod + def setUpClass(cls): + # Create a temporary directory for test data + cls.test_dir = os.path.join(os.path.dirname(__file__), "dataset/Al13Cu3") + os.makedirs(cls.test_dir, exist_ok=True) + + def test_density_data_loading(self): + data = DeepmdData(self.test_dir, density_grid_size=(10, 1, 1)) + data.add("density", 1, atomic=False, must=True, high_prec=False) + + # Load the data + loaded_data = data._load_set(os.path.join(self.test_dir, "set.000")) + + # Check if density data is loaded correctly + self.assertIn("density", loaded_data) + self.assertEqual(loaded_data["density"].shape, (1, 10)) # 1 frames, 10x1x1 grid + + def test_grid_generation(self): + data = DeepmdData(self.test_dir, density_grid_size=(10, 1, 1)) + data.add("grid", 3, atomic=False, must=True, high_prec=False) + + # Load the data + loaded_data = data._load_set(os.path.join(self.test_dir, "set.000")) + + # Check if grid data is generated correctly + self.assertIn("grid", loaded_data) + self.assertEqual(loaded_data["grid"].shape, (1, 10, 3)) # 1 frames, 10x1x1 grid, 3 dim + + def test_density_data_shape(self): + data = DeepmdData(self.test_dir, density_grid_size=(1, 1, 1)) + data.add("density", 1, atomic=False, must=True, high_prec=False) + + # Get a batch of data + batch_data = data.get_batch(1) + + # Check if density data has the correct shape in the batch + self.assertIn("density", batch_data) + self.assertEqual(batch_data["density"].shape, (1, 1)) # 1 frame, 1x1x1 grid + + def test_grid_data_shape(self): + data = DeepmdData(self.test_dir, density_grid_size=(1, 1, 1)) + data.add("grid", 3, atomic=False, must=True, high_prec=False) + + # Get a batch of data + batch_data = data.get_batch(1) + + # Check if grid data has the correct shape in the batch + self.assertIn("grid", batch_data) + self.assertEqual(batch_data["grid"].shape, (1, 1, 3)) # 1 frame, 1x1x1 grid, 3 dim + +if __name__ == '__main__': + unittest.main() \ No newline at end of file