admm_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	admm_methods
	Contains ADMM methods which require molecular orbitals.

Functions/Subroutines
subroutine, public	admm_methods::admm_mo_calc_rho_aux (qs_env)
	...
subroutine, public	admm_methods::admm_mo_calc_rho_aux_kp (qs_env)
	...
subroutine, public	admm_methods::admm_update_ks_atom (qs_env, calculate_forces)
	Adds the GAPW exchange contribution to the aux_fit ks matrices.
subroutine, public	admm_methods::admm_mo_merge_ks_matrix (qs_env)
	...
subroutine, public	admm_methods::admm_mo_merge_derivs (ispin, admm_env, mo_set, mo_coeff, mo_coeff_aux_fit, mo_derivs, mo_derivs_aux_fit, matrix_ks_aux_fit)
	...
subroutine, public	admm_methods::admm_fit_mo_coeffs (admm_env, matrix_s_aux_fit, matrix_s_mixed, mos, mos_aux_fit, geometry_did_change)
	...
subroutine, public	admm_methods::scale_dm (qs_env, rho_ao_orb, scale_back)
	Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP.
subroutine, public	admm_methods::calc_admm_mo_derivatives (qs_env, mo_derivs)
	Calculate the derivative of the AUX_FIT mo, based on the ORB mo_derivs.
subroutine, public	admm_methods::calc_admm_ovlp_forces (qs_env)
	Calculate the forces due to the AUX/ORB basis overlap in ADMM.
subroutine, public	admm_methods::calc_admm_ovlp_forces_kp (qs_env)
	Calculate the forces due to the AUX/ORB basis overlap in ADMM, in the KP case.
subroutine, public	admm_methods::admm_projection_derivative (qs_env, matrix_hz, matrix_pz, fval)
	Calculate derivatives terms from overlap matrices.
subroutine, public	admm_methods::calc_mixed_overlap_force (qs_env)
	Calculates contribution of forces due to basis transformation.
subroutine, public	admm_methods::admm_aux_response_density (qs_env, dm, dm_admm)
	Calculate ADMM auxiliary response density.
subroutine, public	admm_methods::kpoint_calc_admm_matrices (qs_env, calculate_forces)
	Fill the ADMM overlp and basis change matrices in the KP env based on the real-space array.