diff --git a/one_electron.py b/one_electron.py index 708a92c..7fcf9f1 100644 --- a/one_electron.py +++ b/one_electron.py @@ -30,7 +30,8 @@ def gs_D_1e(spinorb1, potential, mra, prec, der): hd_11 = spinorb1.dot(hd_psi_1) print("hd_11", hd_11) - # Applying nuclear potential to spinorb 1 + # Applying nuclear potential to spinorb 1 + print("Potential", potential) Vpsi1 = orb.apply_potential(-1.0, potential, spinorb1, prec) V1 = spinorb1.dot(Vpsi1) diff --git a/orbital4c/nuclear_potential.py b/orbital4c/nuclear_potential.py index c8fb9c9..48496d6 100644 --- a/orbital4c/nuclear_potential.py +++ b/orbital4c/nuclear_potential.py @@ -58,7 +58,7 @@ def pot(V_tree, coordinates, typenuc, mra, prec, der): for atom, origin in coordinates.items(): atom = get_original_list_name(atom) print("Atom:", atom) - fileObj = open("/Users/cta018/vampyr-dev/ReMRChem/Z.txt", "r") + fileObj = open("Z.txt", "r") charge = "" for line in fileObj: if not line.startswith("#"): diff --git a/test.py b/test.py index dca4009..d3659f2 100644 --- a/test.py +++ b/test.py @@ -83,15 +83,15 @@ ################### Reading Atoms ######################### - atomlist = '/Users/cta018/vampyr-dev/ReMRChem/atom_list.txt' # Replace with the actual file name + atomlist = 'atom_list.txt' # Replace with the actual file name coordinates, total_atom_lists = nucpot.read_file_with_named_lists(atomlist) ################### Define V potential ###################### + V_tree = vp.FunctionTree(mra) if(computeNuclearPotential): - V_tree = vp.FunctionTree(mra) V_tree.setZero() typenuc = args.potential - V_tree = nucpot.pot(V_tree, coordinates, typenuc, mra, prec, der= 'BS') + nucpot.pot(V_tree, coordinates, typenuc, mra, prec, der= 'BS') ################### Define Center of Mass ################### if total_atom_lists >= 2: