mp2_ri_grad_util.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	mp2_ri_grad_util
	Routines for calculating RI-MP2 gradients.

Functions/Subroutines
subroutine, public	mp2_ri_grad_util::complete_gamma (mp2_env, b_ia_q, dimen_ri, homo, virtual, para_env, para_env_sub, ngroup, my_group_l_size, my_group_l_start, my_group_l_end, my_b_size, my_b_virtual_start, gd_array, gd_b_virtual, kspin)
	complete the calculation of the Gamma matrices
subroutine, public	mp2_ri_grad_util::array2fm (mat2d, fm_struct, my_start_row, my_end_row, my_start_col, my_end_col, gd_row, gd_col, group_grid_2_mepos, ngroup_row, ngroup_col, fm_mat, integ_group_size, color_group, do_release_mat)
	redistribute local part of array to fm
subroutine, public	mp2_ri_grad_util::fm2array (mat2d, my_rows, my_start_row, my_end_row, my_cols, my_start_col, my_end_col, group_grid_2_mepos, mepos_2_grid_group, ngroup_row, ngroup_col, fm_mat)
	redistribute fm to local part of array
subroutine, public	mp2_ri_grad_util::create_dbcsr_gamma (gamma_2d, homo, virtual, dimen_ia, para_env_sub, my_ia_start, my_ia_end, my_group_l_size, gd_ia, dbcsr_gamma, mo_coeff_o)
	redistribute 2D representation of 3d tensor to a set of dbcsr matrices
subroutine, public	mp2_ri_grad_util::prepare_redistribution (para_env, para_env_sub, ngroup, group_grid_2_mepos, mepos_2_grid_group, pos_info)
	prepare array for redistribution