Index

A

amu variable

C

count variable, [1] CPMDC_ABI_VERSION define cpmdc_abi_version function cpmdc_available function cpmdc_bind_calculator function cpmdc_calculate_result function cpmdc_calculate_result_from_config function cpmdc_capabilities_result function cpmdc_configure function cpmdc_energy function cpmdc_energy_forces function cpmdc_energy_gradient function CPMDC_FEATURE_ABI enumvalue cpmdc_feature_count function cpmdc_feature_find function CPMDC_FEATURE_KEYWORD enumvalue CPMDC_FEATURE_PARAMS enumvalue CPMDC_FEATURE_SECTION enumvalue cpmdc_feature_table function cpmdc_finalize function cpmdc_last_charge_integrals function cpmdc_last_energy_components function cpmdc_last_error function cpmdc_last_md_trajectory_row function cpmdc_last_multi_state_energies function cpmdc_last_property_snapshot function cpmdc_last_stress function cpmdc_potential_result_size_for_force_input function cpmdc_restart typedef CPMDC_RESTART_ANGSTROM_PER_BOHR define cpmdc_restart_cell function cpmdc_restart_coordinates function cpmdc_restart_cutoff function cpmdc_restart_free function cpmdc_restart_header function cpmdc_restart_initial_coordinates function cpmdc_restart_is_stream function cpmdc_restart_ncoords function cpmdc_restart_read_mem function cpmdc_restart_read_path function cpmdc_restart_section function cpmdc_restart_set_cell function cpmdc_restart_set_coordinates function

cpmdc_restart_set_velocities function cpmdc_restart_species function cpmdc_restart_states function cpmdc_restart_velocities function cpmdc_restart_write_mem function cpmdc_restart_write_path function cpmdc_session_calculate_forces function cpmdc_session_calculate_result function cpmdc_session_configure function cpmdc_session_create function cpmdc_session_create_from_config function cpmdc_session_destroy function cpmdc_session_energy function cpmdc_session_energy_forces function cpmdc_session_energy_gradient function cpmdc_session_last_charge_integrals function cpmdc_session_last_energy_components function cpmdc_session_last_md_trajectory_row function cpmdc_session_last_multi_state_energies function cpmdc_session_last_property_snapshot function cpmdc_session_last_stress function cpmdc_session_set_params function cpmdc_set_params function cpmdc_version function CPMDCChargeIntegrals struct typedef CPMDCEnergyComponents struct typedef CPMDCFeatureEntry struct typedef CPMDCFeatureKind enum typedef CPMDCMDTrajectoryRow struct typedef CPMDCMultiStateEnergies struct typedef CPMDCPropertySnapshot struct typedef CPMDCResult struct typedef CPMDCSession typedef CPMDCStressTensor struct typedef csumg variable csumr variable csums variable csumsabs variable

D

define CPMDC_ABI_VERSION CPMDC_RESTART_ANGSTROM_PER_BOHR

dipole variable dipole_count variable

E

eband variable ebogo variable ecnstr variable eefield variable eeig variable eext variable egc variable ehee variable ehep variable ehii variable ehsic variable eht variable ekin variable embed_applicable variable

energy_h variable enl variable entropy variable enum CPMDCFeatureKind enumvalue CPMDC_FEATURE_ABI CPMDC_FEATURE_KEYWORD CPMDC_FEATURE_PARAMS CPMDC_FEATURE_SECTION epseu variable erestr variable eself variable esr variable etddft variable etot variable exc variable

F

feature_id variable function cpmdc_abi_version cpmdc_available cpmdc_bind_calculator cpmdc_calculate_result cpmdc_calculate_result_from_config cpmdc_capabilities_result cpmdc_configure cpmdc_energy cpmdc_energy_forces cpmdc_energy_gradient cpmdc_feature_count cpmdc_feature_find cpmdc_feature_table cpmdc_finalize cpmdc_last_charge_integrals cpmdc_last_energy_components cpmdc_last_error cpmdc_last_md_trajectory_row cpmdc_last_multi_state_energies cpmdc_last_property_snapshot cpmdc_last_stress cpmdc_potential_result_size_for_force_input cpmdc_restart_cell cpmdc_restart_coordinates cpmdc_restart_cutoff cpmdc_restart_free cpmdc_restart_header cpmdc_restart_initial_coordinates cpmdc_restart_is_stream cpmdc_restart_ncoords cpmdc_restart_read_mem cpmdc_restart_read_path cpmdc_restart_section cpmdc_restart_set_cell cpmdc_restart_set_coordinates cpmdc_restart_set_velocities cpmdc_restart_species cpmdc_restart_states cpmdc_restart_velocities cpmdc_restart_write_mem cpmdc_restart_write_path cpmdc_session_calculate_forces cpmdc_session_calculate_result cpmdc_session_configure cpmdc_session_create cpmdc_session_create_from_config cpmdc_session_destroy cpmdc_session_energy cpmdc_session_energy_forces cpmdc_session_energy_gradient cpmdc_session_last_charge_integrals cpmdc_session_last_energy_components cpmdc_session_last_md_trajectory_row cpmdc_session_last_multi_state_energies cpmdc_session_last_property_snapshot cpmdc_session_last_stress cpmdc_session_set_params cpmdc_set_params cpmdc_version

G

global namespace

H

hessian variable

hessian_count variable

K

kind variable

M

message variable

N

namespace global

O

ok variable

P

polarizability variable

polarizability_count variable

S

struct CPMDCChargeIntegrals CPMDCEnergyComponents CPMDCFeatureEntry CPMDCMDTrajectoryRow CPMDCMultiStateEnergies CPMDCPropertySnapshot CPMDCResult CPMDCStressTensor

stub_applicable variable

T

typedef cpmdc_restart CPMDCChargeIntegrals CPMDCEnergyComponents CPMDCFeatureEntry CPMDCFeatureKind CPMDCMDTrajectoryRow CPMDCMultiStateEnergies CPMDCPropertySnapshot CPMDCResult CPMDCSession CPMDCStressTensor

V

valid variable, [1], [2], [3], [4], [5] values variable, [1], [2] variable amu count, [1] csumg csumr csums csumsabs dipole dipole_count eband ebogo ecnstr eefield eeig eext egc ehee ehep ehii ehsic eht ekin embed_applicable energy_h enl entropy epseu erestr eself esr etddft etot exc feature_id hessian hessian_count kind message ok polarizability polarizability_count stub_applicable valid, [1], [2], [3], [4], [5] values, [1], [2] vxc

vxc variable