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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it 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.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file scf_utils.h
@brief Various utilities used by self-consistent field (SCF)
code. For example, interface routines converting between HML
matrix format used in main SCF code and elementwise format used by
integral code.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef SCF_UTILS_HEADER
#define SCF_UTILS_HEADER
#include "molecule.h"
#include "basisinfo.h"
#include "integrals_2el.h"
#include "matrix_typedefs.h"
#include "grid_stream.h"
#include "SCF_statistics.h"
void output_sparsity(int n, const normalMatrix & M, const char* matrixName);
void output_sparsity_symm(int n, const symmMatrix & M, const char* matrixName);
void output_sparsity_triang(int n, const triangMatrix & M, const char* matrixName);
int
compute_h_core_matrix_sparse(const IntegralInfo& integralInfo,
const Molecule& molecule,
const Molecule& extraCharges,
ergo_real electric_field_x,
ergo_real electric_field_y,
ergo_real electric_field_z,
const BasisInfoStruct& basisInfo,
symmMatrix & H_core_Matrix_sparse,
ergo_real threshold_integrals_1el,
int noOfThreadsForV,
ergo_real boxSizeForVT,
ergo_real & result_nuclearRepulsionEnergy,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
int const create_dipole_mtx = 0,
std::vector<int> const * const inversePermutationHML = 0,
std::string const * const calculation_identifier = 0,
std::string const * const method_and_basis_set = 0);
int
compute_h_core_matrix_simple_dense(const IntegralInfo& integralInfo,
const Molecule& molecule,
const BasisInfoStruct& basisInfo,
symmMatrix & H_core_Matrix_sparse,
ergo_real threshold_integrals_1el,
int noOfThreadsForV,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
ergo_real & result_nuclearRepulsionEnergy);
int
get_gradient_for_given_mol_and_dens(const IntegralInfo& integralInfo,
const Molecule& molecule,
const BasisInfoStruct& basisInfo,
const symmMatrix & D,
ergo_real threshold_integrals_1el,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
ergo_real* result_gradient_list);
int save_symmetric_matrix(symmMatrix& A,
const BasisInfoStruct & basisInfo,
const char *name,
std::vector<int> const & inversePermutationHML);
int
add_disturbance_to_matrix(int n,
symmMatrix & A,
ergo_real disturbance,
int specificElementCount,
const int* elementIndexVector,
std::vector<int> const & permutationHML);
int
get_simple_starting_guess_sparse(int n,
int noOfElectrons,
symmMatrix & densityMatrix);
int
write_diag_elements_to_file(int n,
const symmMatrix & M,
const char* fileName,
std::vector<int> const & permutationHML);
int
get_diag_matrix_from_file(int n,
symmMatrix & M,
const char* fileName,
std::vector<int> const & permutationHML);
int
write_full_matrix(int n,
const symmMatrix & M,
const char* fileName,
std::vector<int> const & inversePermutationHML);
int
write_basis_func_coord_file(const BasisInfoStruct & basisInfo);
int
write_2el_integral_m_file(const BasisInfoStruct & basisInfo, const IntegralInfo & integralInfo);
int
get_2e_matrix_and_energy_sparse(const BasisInfoStruct & basisInfo,
const Molecule& molecule,
const IntegralInfo& integralInfo,
symmMatrix & twoelMatrix_sparse,
symmMatrix & densityMatrix_sparse,
const JK::Params& J_K_params,
const JK::ExchWeights & CAM_params,
const Dft::GridParams& gridParams,
int do_xc,
ergo_real* energy_2el,
int noOfElectrons,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML,
int get_J_K_Fxc_matrices,
symmMatrix & J_matrix,
symmMatrix & K_matrix,
symmMatrix & Fxc_matrix,
SCF_statistics & stats);
int
get_2e_matrices_and_energy_sparse_unrestricted(const BasisInfoStruct & basisInfo,
const Molecule& molecule,
const IntegralInfo& integralInfo,
const JK::ExchWeights & CAM_params,
symmMatrix & twoelMatrix_sparse_alpha,
symmMatrix & twoelMatrix_sparse_beta,
symmMatrix & densityMatrix_sparse_alpha,
symmMatrix & densityMatrix_sparse_beta,
const JK::Params& J_K_params,
const Dft::GridParams& gridParams,
int do_xc,
ergo_real* energy_2el,
int noOfElectrons,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML);
int
get_2e_matrices_and_energy_restricted_open(const BasisInfoStruct & basisInfo,
const Molecule& molecule,
const IntegralInfo& integralInfo,
const JK::ExchWeights & CAM_params,
symmMatrix & twoelMatrix_Fc,
symmMatrix & twoelMatrix_Fo,
symmMatrix & densityMatrix_sparse_alpha,
symmMatrix & densityMatrix_sparse_beta,
const JK::Params& J_K_params,
const Dft::GridParams& gridParams,
int do_xc,
ergo_real* energy_2el,
int noOfElectrons,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML);
int
compute_FDSminusSDF_sparse(int n,
symmMatrix & F_symm,
symmMatrix & D_symm,
symmMatrix & S_symm,
normalMatrix & result,
ergo_real sparse_threshold);
int
determine_number_of_electrons_unrestricted(int noOfElectrons,
int alpha_beta_diff,
int* noOfElectrons_alpha,
int* noOfElectrons_beta);
void
get_hf_weight_and_cam_params(int use_dft,
ergo_real* exch_param_alpha,
ergo_real* exch_param_beta,
ergo_real* exch_param_mu);
int
determine_number_of_electrons_unrestricted(int noOfElectrons,
int alpha_beta_diff,
int* noOfElectrons_alpha,
int* noOfElectrons_beta);
void
do_mulliken_atomic_charges(const symmMatrix & densityMatrix,
const symmMatrix & S_symm,
const BasisInfoStruct & basisInfo,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML,
const Molecule& molecule);
void
do_mulliken_spin_densities(const symmMatrix & spinDensityMatrix,
const symmMatrix & S_symm,
const BasisInfoStruct & basisInfo,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML,
const Molecule& molecule);
void get_exp_value_pos_operator(const BasisInfoStruct & basisInfo,
const Molecule& molecule,
const symmMatrix & densityMatrix,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<ergo_real> &mean,
std::vector<ergo_real> &std);
void
do_density_images(const BasisInfoStruct & basisInfo,
const Molecule& molecule,
const ergo_real* densityMatrixFull_tot,
const ergo_real* densityMatrixFull_spin,
double output_density_images_boxwidth,
const std::string &filename_id = "");
void
do_acc_scan_J(const symmMatrix & D,
const IntegralInfo & integralInfo,
const BasisInfoStruct & basisInfo,
triangMatrix & invCholFactor,
bool doInvCholFactorTransformation,
const JK::Params & J_K_params,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
int nSteps,
ergo_real startThresh,
ergo_real stepFactor);
void
do_acc_scan_K(symmMatrix & D,
const IntegralInfo & integralInfo,
const BasisInfoStruct & basisInfo,
triangMatrix & invCholFactor,
bool doInvCholFactorTransformation,
const JK::ExchWeights & CAM_params,
const JK::Params & J_K_params,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML,
int nSteps,
ergo_real startThresh,
ergo_real stepFactor);
void
do_acc_scan_Vxc(symmMatrix & D,
const IntegralInfo & integralInfo,
const BasisInfoStruct & basisInfo,
const Molecule & molecule,
const Dft::GridParams & gridParams,
int noOfElectrons,
triangMatrix & invCholFactor,
bool doInvCholFactorTransformation,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector<int> const & permutationHML,
std::vector<int> const & inversePermutationHML,
int nSteps,
ergo_real startThresh,
ergo_real stepFactor);
void
create_mtx_files_with_different_orderings(const symmMatrix & A,
const std::string & calculation_identifier,
const std::string & method_and_basis_set,
const std::vector<int> & inversePermutationHML,
const BasisInfoStruct & basisInfo);
#endif
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