CP2K API-Documentation

Most used modules/symbols statistics

Overall statistics:

 

modules:

base_hooks hits: 1039
kinds 975
input_section_types 430
cp_log_handling 358
cp_para_types 326
input_constants 324
message_passing 266
dbcsr_api 247
cp_output_handling 247
cell_types 246
particle_types 238
atomic_kind_types 222
qs_environment_types 217
mathconstants 207
cp_control_types 182
qs_kind_types 159
cp_fm_types 149
bibliography 125
string_utilities 121
pw_types 120
 

symbols:

base_hooks :: timeset hits: 1038
base_hooks :: cp__l 1038
base_hooks :: cp__b 1038
base_hooks :: cp__a 1038
base_hooks :: cp__w 1038
base_hooks :: cp_warn 1038
base_hooks :: cp_abort 1038
base_hooks :: timestop 1038
kinds :: dp 902
input_section_types :: section_vals_type 376
cp_para_types :: cp_para_env_type 326
input_section_types :: section_vals_val_get 278
cp_log_handling :: cp_logger_type 272
cp_log_handling :: cp_get_default_logger 266
kinds :: default_string_length 265
particle_types :: particle_type 237
input_section_types :: section_vals_get_subs_vals 236
cell_types :: cell_type 230
qs_environment_types :: get_qs_env 214
qs_environment_types :: qs_environment_type 209

Per-package statistics:

[root]

 

modules:

input_constants hits: 324
qs_environment_types 217
cp_control_types 182
qs_kind_types 159
qs_rho_types 95
 

symbols:

qs_environment_types :: get_qs_env hits: 214
qs_environment_types :: qs_environment_type 209
cp_control_types :: dft_control_type 170
qs_kind_types :: qs_kind_type 159
qs_kind_types :: get_qs_kind 117

acc

 

modules:

acc_stream hits: 9
acc_event 7
acc_devmem 6
acc_device 3
acc_hostmem 2
 

symbols:

acc_stream :: acc_stream_type hits: 8
acc_stream :: acc_stream_associated 5
acc_devmem :: acc_devmem_allocated 4
acc_stream :: acc_stream_cptr 4
acc_devmem :: acc_devmem_type 3

aobasis

 

modules:

basis_set_types hits: 108
orbital_pointers 104
ao_util 25
orbital_transformation_matrices 17
ai_overlap 11
 

symbols:

basis_set_types :: gto_basis_set_type hits: 102
orbital_pointers :: ncoset 73
basis_set_types :: get_gto_basis_set 51
basis_set_types :: gto_basis_set_p_type 37
orbital_pointers :: coset 32

arnoldi

 

modules:

arnoldi_api hits: 13
arnoldi_types 7
arnoldi_data_methods 5
 

symbols:

arnoldi_api :: arnoldi_extremal hits: 9
arnoldi_types :: arnoldi_data_type 7
arnoldi_data_methods :: get_selected_ritz_val 5
arnoldi_data_methods :: deallocate_arnoldi_data 5
arnoldi_data_methods :: setup_arnoldi_data 5

base

 

modules:

base_hooks hits: 1039
kinds 975
machine 91
machine_internal 29
 

symbols:

base_hooks :: timeset hits: 1038
base_hooks :: cp__l 1038
base_hooks :: cp__b 1038
base_hooks :: cp__a 1038
base_hooks :: cp__w 1038

common

 

modules:

cp_log_handling hits: 358
cp_para_types 326
mathconstants 207
bibliography 125
string_utilities 121
 

symbols:

cp_para_types :: cp_para_env_type hits: 326
cp_log_handling :: cp_logger_type 272
cp_log_handling :: cp_get_default_logger 266
mathconstants :: pi 126
cp_log_handling :: cp_to_string 125

dbcsr

 

modules:

dbcsr_api hits: 247
dbcsr_test_methods 6
dbcsr_lib 4
dbcsr_tests 3
 

symbols:

dbcsr_api :: dbcsr_p_type hits: 199
dbcsr_api :: dbcsr_type 155
dbcsr_api :: dbcsr_copy 106
dbcsr_api :: dbcsr_set 96
dbcsr_api :: dbcsr_create 86

dbcsr/base

 

modules:

dbcsr_types hits: 103
dbcsr_methods 24
array_types 20
dbcsr_config 16
dbcsr_toollib 14
 

symbols:

dbcsr_types :: dbcsr_type_no_symmetry hits: 63
dbcsr_types :: dbcsr_type_symmetric 38
dbcsr_types :: dbcsr_type 29
dbcsr_types :: dbcsr_type_antisymmetric 28
dbcsr_types :: dbcsr_distribution_obj 21

dbcsr/block

 

modules:

dbcsr_work_operations hits: 15
dbcsr_block_operations 12
dbcsr_iterator_operations 8
dbcsr_index_operations 7
dbcsr_block_access 5
 

symbols:

dbcsr_work_operations :: dbcsr_create hits: 13
dbcsr_work_operations :: dbcsr_work_create 8
dbcsr_iterator_operations :: dbcsr_iterator_blocks_left 8
dbcsr_iterator_operations :: dbcsr_iterator_start 8
dbcsr_iterator_operations :: dbcsr_iterator_stop 8

dbcsr/data

 

modules:

dbcsr_data_types hits: 52
dbcsr_data_methods_low 28
dbcsr_data_methods 18
dbcsr_ptr_util 17
dbcsr_mem_methods 6
 

symbols:

dbcsr_data_types :: dbcsr_type_real_8 hits: 40
dbcsr_data_types :: dbcsr_type_real_4 35
dbcsr_data_types :: dbcsr_type_complex_8 34
dbcsr_data_types :: dbcsr_type_complex_4 32
dbcsr_data_types :: dbcsr_data_obj 27

dbcsr/dist

 

modules:

dbcsr_dist_methods hits: 22
dbcsr_util 20
dbcsr_mp_methods 16
dbcsr_dist_operations 9
dbcsr_mp_operations 4
 

symbols:

dbcsr_dist_methods :: dbcsr_distribution_mp hits: 13
dbcsr_mp_methods :: dbcsr_mp_group 11
dbcsr_dist_methods :: dbcsr_distribution_col_dist 10
dbcsr_dist_methods :: dbcsr_distribution_row_dist 9
dbcsr_dist_methods :: dbcsr_distribution_new 9

dbcsr/mm

 

modules:

dbcsr_mm_types hits: 5
dbcsr_multiply_api 4
dbcsr_mm_multrec 4
dbcsr_mm_common 3
dbcsr_mm_dist_operations 3
 

symbols:

dbcsr_multiply_api :: dbcsr_multiply hits: 4
dbcsr_mm_types :: stack_descriptor_type 4
dbcsr_mm_types :: dbcsr_ps_width 4
dbcsr_mm_types :: p_b_first 3
dbcsr_mm_common :: max_memory 3

dbcsr/ops

 

modules:

dbcsr_operations hits: 9
dbcsr_transformations 9
dbcsr_csr_conversions 8
dbcsr_io 7
dbcsr_blas_operations 2
 

symbols:

dbcsr_operations :: dbcsr_copy hits: 7
dbcsr_io :: dbcsr_print 6
dbcsr_csr_conversions :: csr_type 6
dbcsr_csr_conversions :: csr_destroy 5
dbcsr_operations :: dbcsr_get_occupation 4

dbcsr_tensor

 

modules:

allocate_wrap hits: 6
dbcsr_tensor_index 5
dbcsr_tensor_types 5
dbcsr_tensor_block 4
array_list_methods 3
 

symbols:

allocate_wrap :: allocate_any hits: 6
dbcsr_tensor_types :: dbcsr_t_type 5
dbcsr_tensor_types :: dbcsr_t_get_stored_coordinates 4
dbcsr_tensor_types :: dbcsr_t_create 4
dbcsr_tensor_block :: dbcsr_t_put_block 4

dbcsrx

 

modules:

dbcsr_vector hits: 3
 

symbols:

dbcsr_vector :: dbcsr_matrix_colvec_multiply hits: 2
dbcsr_vector :: create_col_vec_from_matrix 2

emd

 

modules:

rt_propagation_methods hits: 3
rt_propagation_output 3
rt_propagation_utils 3
rt_make_propagators 2
 

symbols:

rt_make_propagators :: propagate_arnoldi hits: 2
rt_propagation_utils :: calc_update_rho_sparse 2
rt_propagation_utils :: calc_s_derivs 2
rt_propagation_output :: rt_prop_output 2
rt_propagation_methods :: propagation_step 2

eri_mme

 

modules:

eri_mme_gaussian hits: 5
eri_mme_types 4
eri_mme_integrate 3
eri_mme_test 2
eri_mme_lattice_summation 2
 

symbols:

eri_mme_types :: eri_mme_param hits: 4
eri_mme_integrate :: eri_mme_2c_integrate 3
eri_mme_test :: eri_mme_2c_perf_acc_test 2
eri_mme_gaussian :: get_minimax_coeff_v_gspace 2
eri_mme_integrate :: eri_mme_3c_integrate 2

fm

 

modules:

cp_fm_types hits: 149
cp_fm_struct 97
cp_blacs_env 75
cp_fm_basic_linalg 68
cp_fm_diag 35
 

symbols:

cp_fm_types :: cp_fm_type hits: 124
cp_fm_types :: cp_fm_release 114
cp_fm_types :: cp_fm_create 105
cp_fm_struct :: cp_fm_struct_type 93
cp_fm_struct :: cp_fm_struct_release 85

input

 

modules:

input_section_types hits: 430
cp_output_handling 247
input_keyword_types 66
input_val_types 56
cp_parser_types 35
 

symbols:

input_section_types :: section_vals_type hits: 376
input_section_types :: section_vals_val_get 278
input_section_types :: section_vals_get_subs_vals 236
cp_output_handling :: cp_print_key_unit_nr 201
cp_output_handling :: cp_print_key_finished_output 192

minimax

 

modules:

minimax_exp hits: 4
 

symbols:

minimax_exp :: get_exp_minimax_coeff hits: 3

motion

 

modules:

pint_types hits: 16
md_environment_types 16
gopt_param_types 10
gopt_f_types 10
md_ener_types 8
 

symbols:

md_environment_types :: md_environment_type hits: 16
pint_types :: pint_env_type 14
md_environment_types :: get_md_env 13
gopt_param_types :: gopt_param_type 10
gopt_f_types :: gopt_f_type 10

motion/mc

 

modules:

mc_types hits: 10
mc_misc 4
mc_move_control 3
mc_control 3
mc_coordinates 3
 

symbols:

mc_types :: get_mc_par hits: 9
mc_types :: mc_molecule_info_type 8
mc_types :: get_mc_molecule_info 8
mc_types :: mc_simpar_type 7
mc_types :: set_mc_par 6

motion/thermostat

 

modules:

thermostat_types hits: 17
thermostat_utils 9
barostat_types 8
thermostat_mapping 4
gle_system_dynamics 4
 

symbols:

thermostat_types :: thermostat_info_type hits: 8
thermostat_types :: thermostats_type 7
barostat_types :: barostat_type 6
thermostat_types :: thermostat_type 6
thermostat_mapping :: thermostat_mapping_region 4

mpiwrap

 

modules:

message_passing hits: 266
 

symbols:

message_passing :: mp_sum hits: 179
message_passing :: mp_bcast 69
message_passing :: mp_max 44
message_passing :: mp_sync 30
message_passing :: mp_environ 27

pw

 

modules:

pw_types hits: 120
pw_pool_types 95
pw_methods 69
pw_grid_types 46
pw_poisson_types 43
 

symbols:

pw_types :: pw_p_type hits: 98
pw_pool_types :: pw_pool_type 91
pw_types :: realdata3d 72
pw_pool_types :: pw_pool_give_back_pw 71
pw_pool_types :: pw_pool_create_pw 70

pw/fft

 

modules:

fft_kinds hits: 5
fft_plan 3
 

symbols:

fft_kinds :: dp hits: 4
fft_plan :: fft_plan_type 3
fft_kinds :: integer8_kind 2

shg_int

 

modules:

generic_shg_integrals hits: 3
constants_operator 3
generic_shg_integrals_init 2
 

symbols:

constants_operator :: operator_coulomb hits: 3
constants_operator :: operator_vgauss 3
constants_operator :: operator_verf 3
constants_operator :: operator_verfc 3
constants_operator :: operator_gauss 3

start

 

modules:

input_cp2k hits: 2
 

symbols:

input_cp2k :: create_cp2k_root_section hits: 2

subsys

 

modules:

cell_types hits: 246
particle_types 238
atomic_kind_types 222
cp_subsys_types 85
particle_list_types 75
 

symbols:

particle_types :: particle_type hits: 237
cell_types :: cell_type 230
atomic_kind_types :: atomic_kind_type 191
atomic_kind_types :: get_atomic_kind 137
cp_subsys_types :: cp_subsys_type 85

swarm

 

modules:

swarm_message hits: 8
glbopt_history 2
 

symbols:

swarm_message :: swarm_message_get hits: 8
swarm_message :: swarm_message_type 8
swarm_message :: swarm_message_add 6
glbopt_history :: history_lookup 2
glbopt_history :: history_type 2

tmc

 

modules:

tmc_tree_types hits: 17
tmc_types 16
tmc_stati 13
tmc_move_types 9
tmc_calculations 7
 

symbols:

tmc_tree_types :: tree_type hits: 16
tmc_types :: tmc_param_type 10
tmc_types :: tmc_env_type 10
tmc_tree_types :: global_tree_type 8
tmc_stati :: tmc_status_wait_for_new_task 7

xc

 

modules:

xc_rho_cflags_types hits: 38
xc_rho_set_types 38
xc_derivative_set_types 37
xc_derivative_types 34
xc_input_constants 14
 

symbols:

xc_rho_cflags_types :: xc_rho_cflags_type hits: 38
xc_rho_set_types :: xc_rho_set_type 38
xc_derivative_set_types :: xc_derivative_set_type 36
xc_derivative_types :: xc_derivative_type 34
xc_derivative_types :: xc_derivative_get 32