rpa_im_time_force_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	rpa_im_time_force_methods
	Routines needed for cubic-scaling RPA and SOS-Laplace-MP2 forces.

Functions/Subroutines
subroutine, public	rpa_im_time_force_methods::init_im_time_forces (force_data, fm_matrix_pq, t_3c_m, unit_nr, mp2_env, qs_env)
	Initializes and pre-calculates all needed tensors for the forces.
subroutine, public	rpa_im_time_force_methods::calc_laplace_loop_forces (force_data, mat_p_omega, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, fm_mo_coeff, homo, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, nmo, eigenval, grid, cut_memory, pspin, qspin, open_shell, unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
	Updates the cubic-scaling SOS-Laplace-MP2 contribution to the forces at each quadrature point.
subroutine, public	rpa_im_time_force_methods::calc_rpa_loop_forces (force_data, mat_p_omega, t_3c_m, t_3c_o, t_3c_o_compressed, t_3c_o_ind, fm_mo_coeff, homo, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, nmo, eigenval, e_fermi, grid, cut_memory, ispin, open_shell, unit_nr, dbcsr_time, dbcsr_nflop, mp2_env, qs_env)
	Updates the cubic-scaling RPA contribution to the forces at each quadrature point. This routine is adapted from the corresponding Laplace SOS-MP2 loop force one.
subroutine, public	rpa_im_time_force_methods::calc_post_loop_forces (force_data, unit_nr, qs_env)
	All the forces that can be calculated after the loop on the Laplace quaradture, using terms collected during the said loop. This inludes the z-vector equation and its reponse forces, as well as the force coming from the trace with the derivative of the KS matrix.
subroutine, public	rpa_im_time_force_methods::keep_initial_quad (grid, do_laplace, do_im_time, unit_nr, qs_env)
	Overwrites the "optimal" Laplace quadrature with that of the first step.