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QUIP_Utils
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Function eval_frozen_phonon
Contents
Index
Module
potential_test_module
in file potential_test.f95
Subsections
Purpose
Usage
Uses
Module variables
Subroutine
test_bulk_hot_md
Subroutine
test_vacancy_hot_md
Subroutine
test_interstitial_hot_md
Subroutine
test_100_surface_hot_md
Subroutine
test_110_surface_hot_md
Subroutine
test_111_surface_hot_md
Subroutine
test_shear_x_along_z_hot_md
Subroutine
test_shear_x_along_y_hot_md
Subroutine
test_bulk_forces
Subroutine
test_vacancy_forces
Subroutine
test_interstitial_forces
Subroutine
test_100_surface_forces
Subroutine
test_110_surface_forces
Subroutine
test_111_surface_forces
Subroutine
test_shear_x_along_z_forces
Subroutine
test_shear_x_along_y_forces
Subroutine
test_hot_md
Subroutine
print_hot_md_log
Subroutine
read_hot_md_log
Subroutine
test_forces
Subroutine
print_test_forces_log
Subroutine
read_test_forces_log
Subroutine
do_hot_md
Subroutine
do_md
Subroutine
compare_forces
Subroutine
calculate_forces
Subroutine
print_xyz_log
Subroutine
read_xyz_log
Subroutine
print_forces_log
Subroutine
print_forces
Subroutine
read_forces_log
Subroutine
read_forces
Subroutine
test_bulk_e
Subroutine
test_vacancy_e
Subroutine
test_interstitial_e
Subroutine
test_100_surface_e
Subroutine
test_110_surface_e
Subroutine
test_111_surface_e
Subroutine
test_shear_x_along_z_e
Subroutine
test_shear_x_along_y_e
Subroutine
test_bulk_elastic_consts
Subroutine
converge_kpoints
Subroutine
converge_fermi_t
Subroutine
evaluate_forces
Subroutine
test_energy
Subroutine
evaluate_energies
Subroutine
calc_defect_energy
Subroutine
do_relax
Subroutine
calc_energy
Subroutine
print_bulk_structure
Subroutine
print_energy_statistics
Subroutine
print_force_statistics
Subroutine
create_vacancy
Subroutine
create_interstitial
Subroutine
create_100_surface
Subroutine
create_110_surface
Subroutine
create_111_surface
Subroutine
shear_positions
Subroutine
randomise_positions
gabor 2009-06-30
