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Module elasticity_module
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Function metapotential_ONIOM_cutoff
Contents
Index
QUIP_Utils
elasticity_module module
Subsections
Module
elasticity_module
Purpose
Usage
Uses
Interface
calc_elastic_constants
Subroutine
Graphene_Elastic
Subroutine
inverse_square
Function
strain_index
Function
youngs_modulus
Function
poisson_ratio
Function
einstein_frequencies
Module
phonons_module
Purpose
Usage
Uses
Subroutine
phonons
Function
eval_frozen_phonon
Module
potential_test_module
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
Module
ts_module
Purpose
Usage
Uses
Type
Images
Elements
Type
Chain_of_states
Elements
Type
TS
Elements
Interface
initialise
Interface
Finalise
Interface
Calc
Interface
Print
Interface
fix
Subroutine
TS_initilise_fractionate_chain
Subroutine
Interpolate_images
Subroutine
calc_tangent
Subroutine
calc_force_perp
Subroutine
calc_force_4c
Subroutine
calc_spring
Subroutine
calc_reparameterisation
Subroutine
check
Subroutine
check_forces
Subroutine
integrate_forces
Subroutine
TS_print_xyz
Function
interp1
Function
isaddle
Module
tsParams_module
Purpose
Usage
Uses
Module variables
Type
tsParams
Elements
Interface
initialise
Interface
print
Interface
read_xml
Subroutine
tsParams_startElement_handler
Subroutine
tsParams_endElement_handler
gabor 2009-06-30
