mp2_cphf.F File Reference

#include "./base/base_uses.f90"

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Modules
module	mp2_cphf
	Routines to calculate CPHF like update and solve Z-vector equation for MP2 gradients (only GPW)

Functions/Subroutines
subroutine, public	mp2_cphf::solve_z_vector_eq (qs_env, mp2_env, para_env, dft_control, mo_coeff, nmo, homo, Eigenval, unit_nr)
	Solve Z-vector equations necessary for the calculation of the MP2 gradients, in order to be consistent here the parameters for the calculation of the CPHF like updats have to be exactly equal to the SCF case. More...
subroutine, public	mp2_cphf::update_mp2_forces (qs_env)
	... More...