rpa_grad.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	rpa_grad::rpa_grad_type

Modules
module	rpa_grad
	Routines to calculate RI-RPA and SOS-MP2 gradients.

Functions/Subroutines
pure subroutine, public	rpa_grad::rpa_grad_needed_mem (homo, virtual, dimen_ri, mem_per_rank, mem_per_repl, do_ri_sos_laplace_mp2)
	Calculates the necessary minimum memory for the Gradient code ion MiB.
subroutine, public	rpa_grad::rpa_grad_create (rpa_grad, fm_mat_q, fm_mat_s, homo, virtual, mp2_env, eigenval, unit_nr, do_ri_sos_laplace_mp2)
	Creates the arrays of a rpa_grad_type.
subroutine, public	rpa_grad::rpa_grad_copy_q (fm_mat_q, rpa_grad)
	...
subroutine, public	rpa_grad::rpa_grad_matrix_operations (mp2_env, rpa_grad, do_ri_sos_laplace_mp2, fm_mat_q, fm_mat_q_gemm, dgemm_counter, fm_mat_s, omega, homo, virtual, eigenval, weight, unit_nr)
	...
subroutine, public	rpa_grad::rpa_grad_finalize (rpa_grad, mp2_env, para_env_sub, para_env, qs_env, gd_array, color_sub, do_ri_sos_laplace_mp2, homo, virtual)
	...

Variables
integer, parameter	rpa_grad::spla_threshold = 128*128*128*2