Change remaining part of cioverlap_orb.pyx

Change TD_NAC to TD_NAC_ORB, also variables
Change part which assign, deallocate NACME variables

Author: JaeHyeokLee98

src/qm/cioverlap/cioverlap_orb.pyx

@@ -1,8 +1,8 @@
 # cython: language_level=3
 from cpython.mem cimport PyMem_Malloc, PyMem_Free
 
-cdef extern from "tdnac.c":
-    void TD_NAC_ORB(int istep, int nst, int nbasis double dt, \
+cdef extern from "tdnac_orb.c":
+    void TD_NAC_ORB(int istep, int nst, int nbasis, double dt, \
         double **nacme, double **ao_overlap, double **mo_coef_old, double **mo_coef_new, int l_spin_restricted)
 
 def orb_overlap(qm, molecule, istep_py, dt_py, active_spin, l_spin_restricted):
@@ -12,7 +12,7 @@ def orb_overlap(qm, molecule, istep_py, dt_py, active_spin, l_spin_restricted):
         double **mo_coef_old
         double **mo_coef_new
 
-        int istep, ist, nst, ibasis, jbasis, nbasis
+        int istep, ist, ibasis, jbasis, nbasis
         double dt
 
     # Assign size variables
@@ -32,13 +32,13 @@ def orb_overlap(qm, molecule, istep_py, dt_py, active_spin, l_spin_restricted):
     nacme = <double**> PyMem_Malloc(nst * sizeof(double*))
 
     ao_overlap = <double**> PyMem_Malloc(nbasis * sizeof(double*))
-    mo_coef_old = <double**> PyMem_Malloc(norb * sizeof(double*))
-    mo_coef_new = <double**> PyMem_Malloc(norb * sizeof(double*))
+    mo_coef_old = <double**> PyMem_Malloc(nst * sizeof(double*))
+    mo_coef_new = <double**> PyMem_Malloc(nst * sizeof(double*))
 
     for ist in range(nst):
         nacme[ist] = <double*> PyMem_Malloc(nst * sizeof(double))
-        mo_coef_old[iorb] = <double*> PyMem_Malloc(nbasis * sizeof(double))
-        mo_coef_new[iorb] = <double*> PyMem_Malloc(nbasis * sizeof(double))
+        mo_coef_old[ist] = <double*> PyMem_Malloc(nbasis * sizeof(double))
+        mo_coef_new[ist] = <double*> PyMem_Malloc(nbasis * sizeof(double))
 
     for ibasis in range(nbasis):
         ao_overlap[ibasis] = <double*> PyMem_Malloc(nbasis * sizeof(double))
@@ -57,28 +57,24 @@ def orb_overlap(qm, molecule, istep_py, dt_py, active_spin, l_spin_restricted):
             mo_coef_old[ist][ibasis] = qm.mo_coef_old[ist, ibasis]
             mo_coef_new[ist][ibasis] = qm.mo_coef_new[ist, ibasis]
 
-    # Calculate TDNAC term for CIoverlap
-    TD_NAC(istep, nst, nbasis, norb, nocc, nvirt, dt, orb_ini, orb_final, nacme, \
-        ao_overlap, mo_coef_old, mo_coef_new, ci_coef_old, ci_coef_new)
+    # Calculate TDNAC term
+    TD_NAC_ORB(istep, nst, nbasis, dt, nacme, ao_overlap, mo_coef_old, mo_coef_new, l_spin_restricted)
 
     # Assign NACME variables from C to python
     for ist in range(nst):
         for jst in range(nst):
              molecule.nacme[ist, jst] = nacme[ist][jst]
-
-    for iorb in range(norb):
-        for ibasis in range(nbasis):
-            qm.mo_coef_old[iorb, ibasis] = mo_coef_new[iorb][ibasis]
+    
+    if (l_spin_restricted == 1 and active_spin == "up+dw"):
+        for ist in range(nst):
+            for jst in range(nst):
+                molecule.nacme[nst + ist, nst + jst] = nacme[ist][jst]
 
     for ist in range(nst):
-        for iorb in range(nocc):
-            for jorb in range(nvirt):
-                qm.ci_coef_old[ist, iorb, jorb] = ci_coef_new[ist][iorb][jorb]
+        for ibasis in range(nbasis):
+            qm.mo_coef_old[ist, ibasis] = mo_coef_new[ist][ibasis]
 
     # Deallocate NACME variables
-    PyMem_Free(orb_ini)
-    PyMem_Free(orb_final)
-
     for ist in range(nst):
         PyMem_Free(nacme[ist])
 
@@ -87,24 +83,11 @@ def orb_overlap(qm, molecule, istep_py, dt_py, active_spin, l_spin_restricted):
     for ibasis in range(nbasis):
         PyMem_Free(ao_overlap[ibasis])
 
-    for iorb in range(norb):
-        PyMem_Free(mo_coef_old[iorb])
-        PyMem_Free(mo_coef_new[iorb])
+    for ist in range(nst):
+        PyMem_Free(mo_coef_old[ist])
+        PyMem_Free(mo_coef_new[ist])
 
     PyMem_Free(ao_overlap)
     PyMem_Free(mo_coef_old)
     PyMem_Free(mo_coef_new)
 
-    for ist in range(nst):
-        for iorb in range(nocc):
-            PyMem_Free(ci_coef_old[ist][iorb])
-            PyMem_Free(ci_coef_new[ist][iorb])
-
-    for ist in range(nst):
-        PyMem_Free(ci_coef_old[ist])
-        PyMem_Free(ci_coef_new[ist])
-
-    PyMem_Free(ci_coef_old)
-    PyMem_Free(ci_coef_new)
-
-