optimize_embedding_potential.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	optimize_embedding_potential

Functions/Subroutines
subroutine, public	optimize_embedding_potential::understand_spin_states (force_env, ref_subsys_number, change_spin, open_shell_embed, all_nspins)
	Find out whether we need to swap alpha- and beta- spind densities in the second subsystem. More...
subroutine, public	optimize_embedding_potential::init_embed_pot (qs_env, embed_pot, add_const_pot, Fermi_Amaldi, const_pot, open_shell_embed, spin_embed_pot, pot_diff, Coulomb_guess, grid_opt)
	... More...
subroutine, public	optimize_embedding_potential::prepare_embed_opt (qs_env, opt_embed, opt_embed_section)
	Creates and allocates objects for optimization of embedding potential. More...
subroutine, public	optimize_embedding_potential::find_aux_dimen (qs_env, dimen_aux)
	Find the dimension of the auxiliary basis for the expansion of the embedding potential. More...
subroutine, public	optimize_embedding_potential::given_embed_pot (qs_env)
	Read the external embedding potential, not to be optimized. More...
subroutine, public	optimize_embedding_potential::read_embed_pot (qs_env, embed_pot, spin_embed_pot, section, opt_embed)
	... More...
subroutine, public	optimize_embedding_potential::release_opt_embed (opt_embed)
	Deallocate stuff for optimizing embedding potential. More...
subroutine, public	optimize_embedding_potential::coulomb_guess (v_rspace, rhs, mapping_section, qs_env, nforce_eval, iforce_eval, eta)
	Calculates subsystem Coulomb potential from the RESP charges of the total system. More...
subroutine, public	optimize_embedding_potential::make_subsys_embed_pot (qs_env, embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, open_shell_embed, change_spin_sign)
	Creates a subsystem embedding potential. More...
subroutine, public	optimize_embedding_potential::calculate_embed_pot_grad (qs_env, diff_rho_r, diff_rho_spin, opt_embed)
	Calculates the derivative of the embedding potential wrt to the expansion coefficients. More...
subroutine, public	optimize_embedding_potential::opt_embed_step (diff_rho_r, diff_rho_spin, opt_embed, embed_pot, spin_embed_pot, rho_r_ref, qs_env)
	Takes maximization step in embedding potential optimization. More...
subroutine, public	optimize_embedding_potential::step_control (opt_embed)
	Controls the step, changes the trust radius if needed in maximization of the V_emb. More...
real(kind=dp) function, public	optimize_embedding_potential::max_dens_diff (diff_rho_r)
	... More...
subroutine, public	optimize_embedding_potential::print_rho_diff (diff_rho_r, i_iter, qs_env, final_one)
	Prints a cube for the (rho_A + rho_B - rho_ref) to be minimized in embedding. More...
subroutine, public	optimize_embedding_potential::print_rho_spin_diff (spin_diff_rho_r, i_iter, qs_env, final_one)
	Prints a cube for the (spin_rho_A + spin_rho_B - spin_rho_ref) to be minimized in embedding. More...
subroutine, public	optimize_embedding_potential::print_embed_restart (qs_env, dimen_aux, embed_pot_coef, embed_pot, i_iter, embed_pot_spin, open_shell_embed, grid_opt, final_one)
	Print embedding potential as a cube and as a binary (for restarting) More...
subroutine, public	optimize_embedding_potential::print_pot_simple_grid (qs_env, embed_pot, embed_pot_spin, i_iter, open_shell_embed, final_one, qs_env_cluster)
	Prints a volumetric file: X Y Z value for interfacing with external programs. More...
subroutine, public	optimize_embedding_potential::print_emb_opt_info (output_unit, step_num, opt_embed)
	... More...
subroutine, public	optimize_embedding_potential::get_prev_density (opt_embed, force_env, subsys_num)
	... More...
subroutine, public	optimize_embedding_potential::get_max_subsys_diff (opt_embed, force_env, subsys_num)
	... More...
subroutine, public	optimize_embedding_potential::conv_check_embed (opt_embed, diff_rho_r, diff_rho_spin, output_unit)
	... More...