Merge remote-tracking branch 'upstream/devel' into devel

Author: Suarez

src/libra_py/__init__.py

@@ -23,6 +23,7 @@
            "data_stat",
            "data_visualize",
            "dynamics_plotting",
+           "eigensolvers",
            "fgr_py",
            "fit",
            "fix_motion",

src/libra_py/dynamics/__init__.py

@@ -10,6 +10,7 @@
 __all__ = ["bohmian",
            "exact",
            "exact_torch",
+           "ldr_torch",
            "heom",
            "qtag",
            "tsh",

src/libra_py/dynamics/bohmian/compute.py

@@ -68,7 +68,7 @@ def rho_lorentzian(q, Q, sigma):
     return y
 
 
-def quantum_potential_orginal(Q, sigma, mass, TBF):
+def quantum_potential_original(Q, sigma, mass, TBF):
     """
     Args:
     * Q (Tensor(ntraj, ndof)) - coordinates of all trajectories
@@ -92,6 +92,31 @@ def quantum_potential_orginal(Q, sigma, mass, TBF):
     return U
 
 
+def quantum_potential_original_gen(q, Q, sigma, mass, TBF):
+    """
+    Args:
+    * Q (Tensor(ntraj, ndof)) - coordinates of all trajectories
+    * sigma (Tensor(ndof)) - width parameters for each trajectory
+    * mass ( Tensor(1, ndof)) - masses of all DOFs, same for all trajectories
+    * TBF (object) - basis function reference (`rho_gaussian` or `rho_lorentzian`)
+
+    Returns:
+    Tensor(1) - quantum potential summed over all trajectory points
+    """
+
+    ntraj, ndof = Q.shape[0], Q.shape[1]
+    U = torch.zeros( (1,), requires_grad=True)
+    f = TBF(q, Q, sigma);
+    [deriv1] = torch.autograd.grad(f, [q], create_graph=True, retain_graph=True);
+    for i in range(ndof):
+        [deriv2] = torch.autograd.grad(deriv1[i], [q], create_graph=True, retain_graph=True);
+        u = -(0.25/mass[0,i])*( deriv2[i]/f  - 0.5 * (deriv1[i]/f)**2 );
+        U = U + u
+    return U
+
+
+
+
 def quantum_potential(Q, sigma, mass, TBF):
     """
     Compute quantum potential in a fully vectorized way.

src/libra_py/dynamics/ldr_torch/__init__.py

@@ -0,0 +1,11 @@
+# ***********************************************************
+# * Copyright (C) 2025 Alexey V. Akimov
+# * This file is distributed under the terms of the
+# * GNU General Public License as published by the
+# * Free Software Foundation; either version 3 of the
+# * License, or (at your option) any later version.
+# * http://www.gnu.org/copyleft/gpl.txt
+# ***********************************************************/
+
+__all__ = ["compute",
+           ]