qs_p_env_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_p_env_methods
	Utility functions for the perturbation calculations.

Functions/Subroutines
subroutine, public	qs_p_env_methods::p_env_create (p_env, qs_env, p1_option, p1_admm_option, orthogonal_orbitals, linres_control)
	allocates and initializes the perturbation environment (no setup) More...
subroutine, public	qs_p_env_methods::p_env_check_i_alloc (p_env, qs_env)
	checks that the intenal storage is allocated, and allocs it if needed More...
subroutine, public	qs_p_env_methods::p_env_update_rho (p_env, qs_env)
	... More...
subroutine, public	qs_p_env_methods::p_env_psi0_changed (p_env, qs_env)
	To be called after the value of psi0 has changed. Recalculates the quantities S_psi0 and m_epsilon. More...
subroutine, public	qs_p_env_methods::p_op_l1 (p_env, qs_env, v, res)
	Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res. More...
subroutine, public	qs_p_env_methods::p_op_l2 (p_env, qs_env, p1, res, alpha, beta)
	evaluates res = alpha kpp1(v)*psi0 + beta res with kpp1 evaluated with p=qs_envrhorho_ao, p1=p1 More...
subroutine, public	qs_p_env_methods::p_preortho (p_env, qs_env, v, n_cols)
	does a preorthogonalization of the given matrix: v = (I-PS)v More...
subroutine, public	qs_p_env_methods::p_postortho (p_env, qs_env, v, n_cols)
	does a postorthogonalization on the given matrix vector: v = (I-SP) v More...
subroutine, public	qs_p_env_methods::p_env_finish_kpp1 (qs_env, p_env)
	... More...