Code Structure

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ramirezfranciscof edited this page Sep 26, 2018 · 1 revision

The library liblio-g2g consists of the following external services:

External subroutines:

SCF_in
SCF_gro
SCF_hyb
ehren_in
init_lio_amber
init_lio_gromacs

The library uses another internal library called g2g, which consists of code written in C++ and CUDA and has the following external services:

Timer Subroutines

g2g_timer_start
g2g_timer_stop
g2g_timer_sum_start
g2g_timer_sum_stop

Numeric Integrals Subroutines

G2G calculates the exchange-correlation numeric integrals.

g2g_parameter_init
g2g_set_options
g2g_init
g2g_deinit
g2g_reload_atom_positions
g2g_solve_groups
g2g_new_grid

Analytic Integral Subroutines

Aint calculates the QMMM and coulomb integrals.

aint_deinit
aint_parameter_init
aint_new_step
aint_query_gpu_level
aint_qmmm_init
aint_qmmm_fock
aint_qmmm_forces
aint_coulomb_init
aint_coulomb_fock
aint_coulomb_forces