From ea98cd5642e18853673e8a85443658cbc49fd038 Mon Sep 17 00:00:00 2001 From: Adrian Hurtado Date: Thu, 14 Dec 2023 14:14:49 -0500 Subject: [PATCH] remove unused functions and declarations --- src/apps/molresponse/FrequencyResponse.cpp | 8 -------- src/apps/molresponse/FrequencyResponse.hpp | 11 ----------- 2 files changed, 19 deletions(-) diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp index 505c9d2a33a..a94dd372499 100644 --- a/src/apps/molresponse/FrequencyResponse.cpp +++ b/src/apps/molresponse/FrequencyResponse.cpp @@ -345,14 +345,6 @@ void FrequencyResponse::frequency_to_json(json &j_mol_in, size_t iter, const Ten j_mol_in["protocol_data"][index]["property_data"].push_back(j); } -void FrequencyResponse::compute_and_print_polarizability(World &world, X_space &Chi, X_space &pq, std::string message) { - Tensor G = -2 * inner(Chi, pq); - if (world.rank() == 0) { - print("Polarizability", message); - print(G); - } -} - void FrequencyResponse::save(World &world, const std::string &name) { // Archive to write everything to archive::ParallelOutputArchive ar(world, name.c_str(), 1); diff --git a/src/apps/molresponse/FrequencyResponse.hpp b/src/apps/molresponse/FrequencyResponse.hpp index 596a93dc136..8a407c35040 100644 --- a/src/apps/molresponse/FrequencyResponse.hpp +++ b/src/apps/molresponse/FrequencyResponse.hpp @@ -195,21 +195,11 @@ class QuadraticResponse : public ResponseBase { std::array frequencies; std::array x_data; std::pair setup_XBC(World &world); - X_space compute_UPSILON(World &world, const X_space &XB, const X_space &XC); RHS_Generator generator; - X_space compute_VBC(World &world, const X_space &XB, const X_space &XC); - X_space compute_gamma_quadratic(World &world, const X_space &XB, const X_space &XC, - const vector_real_function_3d &phi0) const; - X_space compute_coulomb_term(World &world, const X_space &B, const X_space &C) const; - X_space compute_exchange_term(World &world, const X_space &B, const X_space &C) const; std::pair dipole_perturbation(World &world, const X_space &left, const X_space &right) const; - Tensor compute_beta_1(const X_space &upsilon); - Tensor compute_beta_1(World &world, const X_space &upsilon); - X_space compute_gamma_occ(World &world, const X_space &XB, const X_space &XC); X_space compute_g1_term(World &world, const X_space &left, const X_space &right, const X_space &apply) const; X_space compute_coulomb_term(World &world, const X_space &A, const X_space &B, const X_space &D) const; X_space compute_exchange_term(World &world, const X_space &A, const X_space &B, const X_space &x_apply) const; - X_space compute_beta(World &world, const X_space &XB, const X_space &XC); std::tuple compute_zeta_response_vectors(World &world, const X_space &B, const X_space &C); std::pair compute_first_order_fock_matrix_terms(World &world, const X_space &A, @@ -260,7 +250,6 @@ class FrequencyResponse : public ResponseBase { vector &bsh_y_ops, QProjector &projector, double &x_shifts); static void frequency_to_json(json &j_mol_in, size_t iter, const Tensor &polar_ij, const Tensor &res_polar_ij); - static void compute_and_print_polarizability(World &world, X_space &Chi, X_space &pq, std::string message); void save(World &world, const std::string &name) override; std::tuple update_response(World &world, X_space &chi, XCOperator &xc, std::vector &bsh_x_ops,