From f03eae13b62064320d4105242dad6150bd97b2ed Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Roberto=20Di=20Remigio=20Eik=C3=A5s?= Date: Tue, 28 Nov 2023 11:51:14 +0100 Subject: [PATCH] Formatting --- python/mrchem/api.py | 17 ++++++----------- .../two_electron/ReactionPotential.h | 4 ++-- 2 files changed, 8 insertions(+), 13 deletions(-) diff --git a/python/mrchem/api.py b/python/mrchem/api.py index a23b6442b..8602b4c04 100644 --- a/python/mrchem/api.py +++ b/python/mrchem/api.py @@ -25,16 +25,11 @@ import math -from .helpers import ( - write_scf_fock, - write_scf_guess, - write_scf_solver, - write_scf_properties, - write_scf_plot, - write_rsp_calc, - parse_wf_method, -) -from .periodictable import PeriodicTable as PT, PeriodicTableByZ as PT_Z +from .helpers import (parse_wf_method, write_rsp_calc, write_scf_fock, + write_scf_guess, write_scf_plot, write_scf_properties, + write_scf_solver) +from .periodictable import PeriodicTable as PT +from .periodictable import PeriodicTableByZ as PT_Z from .validators import MoleculeValidator @@ -127,7 +122,7 @@ def write_molecule(user_dict, origin): "charge": mol.charge, "coords": mol.get_coords_in_program_syntax(), } - + if "pcm" in user_dict["WaveFunction"]["environment"].lower(): mol_dict["cavity"] = { "spheres": mol.get_cavity_in_program_syntax(), diff --git a/src/qmoperators/two_electron/ReactionPotential.h b/src/qmoperators/two_electron/ReactionPotential.h index 4288571f2..6e37fc6ea 100644 --- a/src/qmoperators/two_electron/ReactionPotential.h +++ b/src/qmoperators/two_electron/ReactionPotential.h @@ -25,8 +25,8 @@ #pragma once -#include "qmoperators/QMPotential.h" #include "environment/GPESolver.h" +#include "qmoperators/QMPotential.h" namespace mrchem { /** @class ReactionPotential @@ -56,7 +56,7 @@ class ReactionPotential : public QMPotential { friend class ReactionOperator; protected: - std::unique_ptr solver; //!< A GPESolver instance used to compute the ReactionPotential. + std::unique_ptr solver; //!< A GPESolver instance used to compute the ReactionPotential. std::shared_ptr orbitals; ///< Unperturbed orbitals defining the ground-state electron density for the SCRF procedure. void setup(double prec) override;