feat: add orbital mapping constants for ABACUS, DeePTB, and OPENMX

Add orbital number mappings and transformation matrices for ABACUS, DeePTB, and OPENMX DFT codes. These constants define the magnetic quantum number ordering and provide conversion matrices between different code conventions, enabling proper orbital basis transformations.

Author: QG-phy

dftio/constants.py

@@ -12,6 +12,24 @@
 norb_dict = {'s':1,'e':2,'p':3,'q':4,'d':5,'j':6,'f':7,'o':8,'g':9,'h':11, "i":15, "k":21, "l": 25, "m": 35}
 norb_dict_r = {1:'s', 2:'e', 3:'p', 4:'q', 5:'d', 6:'j', 7:'f', 8:'o', 9:'g', 11:'h', 15:"i", 21:"k", 25:"l", 35:"m"}
 
+ABACUS_orbital_number_m = {
+    "s": [0],
+    "p": [0, 1, -1],
+    "d": [0, 1, -1, 2, -2],
+    "f": [0, 1, -1, 2, -2, 3, -3],
+    "g": [0, 1, -1, 2, -2, 3, -3, 4, -4],
+    "h": [0, 1, -1, 2, -2, 3, -3, 4, -4, 5, -5]
+}
+
+DeePTB_orbital_number_m = {
+    "s": [0],
+    "p": [-1, 0, 1],
+    "d": [-2, -1, 0, 1, 2],
+    "f": [-3, -2, -1, 0, 1, 2, 3],
+    "g": [-4, -3, -2, -1, 0, 1, 2, 3, 4],
+    "h": [-5, -4, -3, -2, -1, 0, 1, 2, 3, 4, 5]
+}
+
 ABACUS2DFTIO = {
             0: np.eye(1, dtype=np.float32),
             1: np.eye(3, dtype=np.float32)[[2, 0, 1]],
@@ -57,4 +75,18 @@
 SIESTA2DFTIO[2][[1, 3]] *= -1
 SIESTA2DFTIO[3][[0, 6, 2, 4]] *= -1
 SIESTA2DFTIO[4][[1, 7, 3, 5]] *= -1
-SIESTA2DFTIO[5][[0, 10, 8, 2, 6, 4]] *= -1
+SIESTA2DFTIO[5][[0, 10, 8, 2, 6, 4]] *= -1
+
+OPENMX_orbital_number_m = {
+    "s": [0],
+    "p": [1, -1, 0],
+    "d": [0, 2, -2, 1, -1],
+    "f": [0, 1, -1, 2, -2, 3, -3]
+}
+
+OPENMX2DeePTB = {
+            0: np.eye(1, dtype=np.float32),
+            1: np.eye(3, dtype=np.float32)[[1, 2, 0]],
+            2: np.eye(5, dtype=np.float32)[[2, 4, 0, 3, 1]],
+            3: np.eye(7, dtype=np.float32)[[6, 4, 2, 0, 1, 3, 5]]
+        }