mp2_ri_grad.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	mp2_ri_grad
	Routines to calculate gradients of RI-GPW-MP2 energy using pw.

Functions/Subroutines
subroutine, public	mp2_ri_grad::calc_ri_mp2_nonsep (qs_env, mp2_env, para_env, para_env_sub, cell, particle_set, atomic_kind_set, qs_kind_set, mo_coeff, nmo, homo, dimen_ri, eigenval, my_group_l_start, my_group_l_end, my_group_l_size, sab_orb_sub, mat_munu, blacs_env_sub)
	Calculate the non-separable part of the gradients and update the Lagrangian.