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AFLOW
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AFLOW
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#include <cmath>#include <string>Go to the source code of this file.
Macros | |
| #define | _ANRL_NOWEB_ |
| #define | USE_HARDCODED_PROTOTYPES false |
| #define | USE_SYMBOLIC_SOURCE !(USE_HARDCODED_PROTOTYPES) |
| #define | _ZERO_PRECISION_ 10 |
| #define | _ZERO_TOL_ std::pow(10,-_ZERO_PRECISION_) |
| #define | _ZERO_PRECISION_LOOSE_ 3 |
| #define | _ZERO_TOL_LOOSE_ std::pow(10,-_ZERO_PRECISION_LOOSE_) |
| #define | _DOUBLE_PRECISION_ 8 |
| #define | _DOUBLE_TOL_ std::pow(10,-_DOUBLE_PRECISION_) |
| #define | _FLOAT_PRECISION_ 6 |
| #define | _FLOAT_TOL_ std::pow(10,-_FLOAT_PRECISION_) |
| #define | _DOUBLE_WRITE_PRECISION_MAX_ 14 |
| #define | _DOUBLE_WRITE_PRECISION_ 12 |
| #define | _AFLOWLIB_STOICH_PRECISION_ _DOUBLE_PRECISION_ |
| #define | _AFLOWLIB_DATA_DOUBLE_PREC_ _DOUBLE_PRECISION_ |
| #define | _AFLOWLIB_DATA_GEOMETRY_PREC_ _DOUBLE_PRECISION_ |
| #define | _AFLOW_POCC_PRECISION_ _DOUBLE_PRECISION_ |
| #define | _AFLOW_POCC_ZERO_TOL_ std::pow(10,-_AFLOW_POCC_PRECISION_) |
| #define | _XPROTO_TOO_CLOSE_ERROR_ 0.60 |
| #define | _XPROTO_ZERO_VOL_ _FLOAT_TOL_ |
| #define | _AFLOW_MAX_ARGV_ 1024 |
| #define | _AFLOW_MESSAGE_DEFAULTS_ "user,host,pid,time" |
| #define | XRAY_RADIATION_COPPER_Kalpha 1.5418 |
| #define | SPECIE_TRANSITION_METALS std::string("Ag,Au,Cd,Co,Cr_pv,Cu_pv,Fe_pv,Hf_pv,Hg,Ir,La,Mn_pv,Mo_pv,Nb_sv,Ni_pv,Os_pv,Pd_pv,Pt,Re_pv,Rh_pv,Ru_pv,Sc_sv,Ta_pv,Tc_pv,Ti_sv,V_sv,W_pv,Y_sv,Zn,Zr_sv") |
| #define | SPECIE_RAW_LIB2U SPECIE_TRANSITION_METALS |
| #define | SPECIE_RAW_LIB2 std::string("Ag,Al,As,Au,B_h,Ba_sv,Be_sv,Bi_d,Br,Ca_sv,Cd,Cl,Co,Cr_pv,Cu_pv,Fe_pv,Ga_h,Ge_h,Hf_pv,Hg,In_d,Ir,K_sv,La,Li_sv,Mg_pv,Mn_pv,Mo_pv,Na_pv,Nb_sv,Ni_pv,Os_pv,P,Pb_d,Pd_pv,Pt,Re_pv,Rh_pv,Ru_pv,Sb,Sc_sv,Se,Si,Sn,Sr_sv,Ta_pv,Tc_pv,Te,Ti_sv,Tl_d,V_sv,W_pv,Y_sv,Zn,Zr_sv") |
| #define | SPECIE_RAW_LIB3 std::string("Ag,Al,As,Au,B_h,Ba_sv,Be_sv,Bi_d,Br,Ca_sv,Cd,Cl,Co,Cr_pv,Cu_pv,Fe_pv,Ga_h,Ge_h,Hf_pv,Hg,In_d,Ir,K_sv,La,Li_sv,Mg_pv,Mn_pv,Mo_pv,Na_sv,Nb_sv,Ni_pv,Os_pv,P,Pb_d,Pd_pv,Pt,Re_pv,Rh_pv,Ru_pv,Sb,Sc_sv,Se,Si,Sn,Sr_sv,Ta_pv,Tc_pv,Te,Ti_sv,Tl_d,V_sv,W_pv,Y_sv,Zn,Zr_sv") |
| #define | SPECIE_RAW_LIB4 SPECIE_TRANSITION_METALS |
| #define | _AFLOW_XELEMENT_PROPERTIES_ALL_ "name,symbol,Z,period,group,series,block,mass,volume_molar,volume,area_molar_Miedema,valence_std,valence_iupac,valence_PT,valence_s,valence_p,valence_d,valence_f,density_PT,crystal,crystal_structure_PT,spacegroup,spacegroup_number,variance_parameter_mass,lattice_constants,lattice_angles,phase,radius_Saxena,radius_PT,radius_covalent_PT,radius_covalent,radius_VanDerWaals_PT,radii_Ghosh08,radii_Slatter,radii_Pyykko,conductivity_electrical,electronegativity_Pauling,hardness_chemical_Ghosh,electronegativity_Pearson,electronegativity_Ghosh,electronegativity_Allen,oxidation_states,oxidation_states_preferred,electron_affinity_PT,energies_ionization,work_function_Miedema,density_line_electron_WS_Miedema,energy_surface_0K_Miedema,chemical_scale_Pettifor,Mendeleev_number,temperature_boiling,temperature_melting,enthalpy_fusion,enthalpy_vaporization,enthalpy_atomization_WE,energy_cohesive,specific_heat_PT,critical_pressure,critical_temperature_PT,thermal_expansion,conductivity_thermal,hardness_mechanical_Brinell,hardness_mechanical_Mohs,hardness_mechanical_Vickers,hardness_chemical_Pearson,hardness_chemical_Putz,hardness_chemical_RB,modulus_shear,modulus_Young,modulus_bulk,Poisson_ratio_PT,modulus_bulk_x_volume_molar_Miedema,magnetic_type_PT,susceptibility_magnetic_mass,susceptibility_magnetic_volume,susceptibility_magnetic_molar,temperature_Curie,refractive_index,color_PT,HHIP,HHIR,xray_scatt" |
| #define | _ENERGIES_IONIZATION_MAX_AFLOWMACHL_ 5 |
| #define | VERBOSE_MONITOR_VASP false |
| #define | AFLOW_MEMORY_TAG "AFLOW ERROR: AFLOW_MEMORY" |
| #define | MAX_ALLOCATABLE_PTHREADS 256 |
| #define | PTHREADS_DEFAULT 8 |
| #define | _AFLOWIN_DEFAULT_ std::string("aflow.in") |
| #define | _AFLOWIN_AEL_DEFAULT_ std::string("ael_aflow.in") |
| #define | _AFLOWIN_AGL_DEFAULT_ std::string("agl_aflow.in") |
| #define | _AFLOWIN_QHA_DEFAULT_ std::string("aflow_qha.in") |
| #define | _AFLOWIN_AEL_VARIANTS_ std::string("ael_aflow.in,aflow_ael.in") |
| #define | _AFLOWIN_AGL_VARIANTS_ std::string("agl_aflow.in,aflow_agl.in") |
| #define | _AFLOWLOCK_DEFAULT_ std::string("LOCK") |
| #define | _AFLOWLOCK_AEL_DEFAULT_ std::string("ael.LOCK") |
| #define | _AFLOWLOCK_AGL_DEFAULT_ std::string("agl.LOCK") |
| #define | _AFLOWLOCK_QHA_DEFAULT_ std::string("LOCK.qha") |
| #define | _AFLOWLOCK_AEL_VARIANTS_ std::string("ael.LOCK,LOCK.ael") |
| #define | _AFLOWLOCK_AGL_VARIANTS_ std::string("agl.LOCK,LOCK.agl") |
| #define | AFLOW_MATERIALS_SERVER_DEFAULT std::string("materials.duke.edu") |
| #define | AFLOW_WEB_SERVER_DEFAULT std::string("nietzsche.mems.duke.edu") |
| #define | AFLOWLIB_SERVER_DEFAULT std::string("aflowlib.duke.edu") |
| #define | AFLOWLIB_MATERIALS_SERVER std::string("aflow.org") |
| #define | AFLOWLIB_CONSORTIUM_STRING std::string("aflow.org") |
| #define | _XENTRY_ std::string("index.php") |
| #define | DEFAULT_KBIN_ALIEN_BIN std::string("ls -las") |
| #define | DEFAULT_KBIN_MATLAB_BIN std::string("/usr/local/bin/matlab -nodesktop -nosplash -nodisplay ") |
| #define | QSUB_COMMAND_DEFAULT "qsub" |
| #define | QSUB_PARAMS_DEFAULT " " |
| #define | KBIN_SYMMETRY_SGROUP_RADIUS_DEFAULT 3.0 |
| #define | KBIN_SYMMETRY_SGROUP_MAX_NUMBER 1000000 |
| #define | KBIN_SUBDIRECTORIES std::string("ARUN.") |
| #define | ALIEN_INPUT_FILE_NAME_DEFAULT "./input" |
| #define | ALIEN_EXTERNAL_INPUT_DEFAULT "../input_external" |
| #define | ALIEN_OUTPUT_FILE_NAME_DEFAULT "./output" |
| #define | _MPI_NP_STRINGS_ "MPI_NP","mpi_np","-MPI_NP","-mpi_np" |
| #define | _MPI_NCPUS_DEF_ 4 |
| #define | VASP_OPTIONS_MPI_DEFAULT "" |
| #define | VASPLS_BIN_POSTFIX_DEFAULT "LS" |
| #define | GRND_BIN_DEFAULT "./grnd_intel" |
| #define | _VASP_POSCAR_MODE_EXPLICIT_START_ "[VASP_POSCAR_MODE_EXPLICIT]START" |
| #define | _VASP_POSCAR_MODE_EXPLICIT_STOP_ "[VASP_POSCAR_MODE_EXPLICIT]STOP" |
| #define | _VASP_POSCAR_MODE_EXPLICIT_START_P_ _VASP_POSCAR_MODE_EXPLICIT_START_ "." |
| #define | _VASP_POSCAR_MODE_EXPLICIT_STOP_P_ _VASP_POSCAR_MODE_EXPLICIT_STOP_ "." |
| #define | _AFLOWLIB_ENTRY_SEPARATOR_ std::string(" | ") |
| #define | _FROZSL_VASPSETUP_FILE_ "./aflow.frozsl_vaspsetup_file" |
| #define | AFLOW_PHP_APOOL_REFERENCES std::string("19,20,49,50,51,53,54,55,56,57,59,61,62,63,65,66,67,70,71,74,75,76,81,87,99") |
| #define | DEFAULT_AFLOW_FIND_PARAMETERS_NORMAL std::string("-follow") |
| #define | DEFAULT_AFLOW_FIND_PARAMETERS_NOLEAF std::string("-noleaf -follow") |
| #define | BUFFER_MAXLEN 1024 |
| #define | SWAP(a, b) |
| #define | RCYCLIC(a, b, c) |
| #define | LCYCLIC(a, b, c) |
| #define | NANOPARTICLE_RADIUS_DEFAULT 10.0 |
| #define | NANOPARTICLE_DISTANCE_DEFAULT 10.0 |
| #define | _METALGAP_ -1.0*AUROSTD_NAN |
| #define | _METALEDGE_ -1.0 |
| #define | _AFLOWINPAD_ 60 |
| #define | SG_SETTING_1 1 |
| #define | SG_SETTING_2 2 |
| #define | SG_SETTING_ANRL 3 |
| #define | ATOM_ENVIRONMENT_MODE_1 1 |
| #define | ATOM_ENVIRONMENT_MODE_2 2 |
| #define | ATOM_ENVIRONMENT_MODE_3 3 |
| #define | AFLOWIN_SEPARATION_LINE std::string("[AFLOW] ************************************************************************************************************************** ") |
| #define | SEPARATION_LINE_DASH std::string("------------------------------------------------------------------------------------------------") |
| #define | SEPARATION_LINE_DASH_SHORT std::string("---------------------------------------------------------------------------") |
| #define | PRINT_NULL_JSON false |
| #define | _COORDS_FRACTIONAL_ 0 |
| #define | _COORDS_CARTESIAN_ 1 |
| #define | _UPDATE_LATTICE_VECTORS_TO_ABCANGLES_ 2 |
| #define | _UPDATE_LATTICE_ABCANGLES_TO_VECTORS_ 3 |
| #define | _PGROUP_ 1 |
| #define | _PGROUPK_ 6 |
| #define | _PGROUP_XTAL_ 7 |
| #define | _PGROUPK_XTAL_ 8 |
| #define | _PGROUPK_PATTERSON_ 9 |
| #define | _FGROUP_ 2 |
| #define | _SGROUP_ 3 |
| #define | _AGROUP_ 4 |
| #define | _IATOMS_ 5 |
| #define | NUM_ELEMENTS (103+1) |
| #define | MAX_TITLE_SIZE 512 |
| #define | IOAFLOW_AUTO 0 |
| #define | IOVASP_AUTO 1 |
| #define | IOVASP_POSCAR 2 |
| #define | IOVASP_ABCCAR 3 |
| #define | IOVASP_WYCKCAR 4 |
| #define | IOQE_AUTO 5 |
| #define | IOQE_GEOM 6 |
| #define | IOABINIT_AUTO 7 |
| #define | IOABINIT_GEOM 8 |
| #define | IOAIMS_AUTO 9 |
| #define | IOAIMS_GEOM 10 |
| #define | IOCIF 11 |
| #define | IOELK_AUTO 12 |
| #define | IOELK_GEOM 13 |
| #define | IOATAT_STR 14 |
| #define | IOAFLUX_QRY 15 |
| #define | IOLMP_DATA 16 |
| #define | NOSG std::string("NNN #0") |
| #define | _EQUIV_FPOS_EPS_ 2.0e-5 |
| #define | _pocc_no_sublattice_ -1 |
| #define | RADIANS 0 |
| #define | DEGREES 1 |
| #define | _calculate_symmetry_default_sgroup_radius_ 2.0 |
| #define | _HTQC_PROJECT_STRING_ "HTQC Project" |
| #define | _TERNARY_PROJECT_STRING_ "HTQC^3 Project" |
| #define | _ICSD_STRING_ "(icsd library)" |
| #define | _ICSD_PROJECT_STRING_ "ICSD Project" |
| #define | _ICSD_AFLOWLIB_STRING_ "(icsd_aflowlib library)" |
| #define | STRUCTURE_MODE_NONE 0 |
| #define | STRUCTURE_MODE_RAW 1 |
| #define | STRUCTURE_MODE_ABC 2 |
| #define | STRUCTURE_MODE_WYC 3 |
| #define | STRUCTURE_MODE_ICSD 4 |
| #define | STRUCTURE_MODE_HTQC_ICSD 5 |
| #define | STRUCTURE_MODE_USE 6 |
| #define | STRUCTURE_MODE_REMOVE 7 |
| #define | STRUCTURE_MODE_SPECIES 8 |
| #define | STRUCTURE_MODE_SWAP_AB 9 |
| #define | STRUCTURE_MODE_SWAP_BC 10 |
| #define | STRUCTURE_MODE_SWAP_AC 11 |
| #define | STRUCTURE_MODE_SWAP_XY 12 |
| #define | STRUCTURE_MODE_PRIM 13 |
| #define | STRUCTURE_MODE_CONVENTIONAL 14 |
| #define | STRUCTURE_MODE_VOLUME 15 |
| #define | LIBRARY_MODE_ICSD 0 |
| #define | LIBRARY_MODE_ICSD_AFLOWLIB 1 |
| #define | LIBRARY_MODE_HTQC 2 |
| #define | LIBRARY_MODE_HTQC_ICSD 3 |
| #define | LIBRARY_MODE_HTQC_ICSD_AFLOWLIB 4 |
| #define | LIBRARY_MODE_LIB0 5 |
| #define | LIBRARY_MODE_LIB3 6 |
| #define | LIBRARY_MODE_LIB4 7 |
| #define | LIBRARY_MODE_LIB5 8 |
| #define | LIBRARY_MODE_LIB6 9 |
| #define | LIBRARY_MODE_LIB7 10 |
| #define | LIBRARY_MODE_LIB8 11 |
| #define | LIBRARY_MODE_LIB9 12 |
| #define | LIBRARY_MODE_PROTOTYPE 13 |
| #define | LIBRARY_MODE_XSTRUCTURE 14 |
| #define | LIBRARY_MODE_AUID 15 |
| #define | LIBRARY_MODE_ARUN 16 |
| #define | DOI_ANRL " [ANRL doi: 10.1016/j.commatsci.2017.01.017 (part 1), doi: 10.1016/j.commatsci.2018.10.043 (part 2)]" |
| #define | DOI_POCC " [POCC doi: 10.1021/acs.chemmater.6b01449]" |
| #define | _AVASP_PSEUDOPOTENTIAL_AUTO_ std::string("AUTO") |
| #define | _AVASP_PSEUDOPOTENTIAL_DELIMITER_ std::string(":") |
| #define | _AVASP_PSEUDOPOTENTIAL_POTENTIAL_TYPE_ std::string("TYPE") |
| #define | _AVASP_PSEUDOPOTENTIAL_POTENTIAL_COMPLETE_ std::string("COMPLETE") |
| #define | MISCIBILITY_SYSTEM_NOT_STUDIED 3 |
| #define | MISCIBILITY_SYSTEM_SOLUTION 2 |
| #define | MISCIBILITY_SYSTEM_MISCIBLE 1 |
| #define | MISCIBILITY_SYSTEM_NOMIX 0 |
| #define | MISCIBILITY_SYSTEM_UNKNOWN -1 |
| #define | MISCIBILITY_SYSTEM_CUTOFF 200 |
| #define | MIEDEMA_MIX_SLOPE 3.069 |
| #define | DEFAULT_TOTAL_LAYERS 10 |
| #define | DEFAULT_V3_ANGLE_DEVIATION 5.0 |
| #define | _VAR_THRESHOLD_STD_ 0.001 |
| #define | _Y_CORR_THRESHOLD_STD_ 0.0 |
| #define | _SELF_CORR_THRESHOLD_STD_ 0.95 |
| #define | _AFLOW_PROTOTYPE_ENCYCLOPEDIA_ std::string("http://aflow.org/CrystalDatabase/") |
| #define _ANRL_NOWEB_ |
Definition at line 12 of file aflow_defs.h.
| #define USE_HARDCODED_PROTOTYPES false |
Definition at line 20 of file aflow_defs.h.
| #define USE_SYMBOLIC_SOURCE !(USE_HARDCODED_PROTOTYPES) |
Definition at line 24 of file aflow_defs.h.
| #define _ZERO_PRECISION_ 10 |
Definition at line 27 of file aflow_defs.h.
| #define _ZERO_TOL_ std::pow(10,-_ZERO_PRECISION_) |
Definition at line 28 of file aflow_defs.h.
| #define _ZERO_PRECISION_LOOSE_ 3 |
Definition at line 29 of file aflow_defs.h.
| #define _ZERO_TOL_LOOSE_ std::pow(10,-_ZERO_PRECISION_LOOSE_) |
Definition at line 30 of file aflow_defs.h.
| #define _DOUBLE_PRECISION_ 8 |
Definition at line 31 of file aflow_defs.h.
| #define _DOUBLE_TOL_ std::pow(10,-_DOUBLE_PRECISION_) |
Definition at line 32 of file aflow_defs.h.
| #define _FLOAT_PRECISION_ 6 |
Definition at line 33 of file aflow_defs.h.
| #define _FLOAT_TOL_ std::pow(10,-_FLOAT_PRECISION_) |
Definition at line 34 of file aflow_defs.h.
| #define _DOUBLE_WRITE_PRECISION_MAX_ 14 |
Definition at line 36 of file aflow_defs.h.
| #define _DOUBLE_WRITE_PRECISION_ 12 |
Definition at line 37 of file aflow_defs.h.
| #define _AFLOWLIB_STOICH_PRECISION_ _DOUBLE_PRECISION_ |
Definition at line 38 of file aflow_defs.h.
| #define _AFLOWLIB_DATA_DOUBLE_PREC_ _DOUBLE_PRECISION_ |
Definition at line 39 of file aflow_defs.h.
| #define _AFLOWLIB_DATA_GEOMETRY_PREC_ _DOUBLE_PRECISION_ |
Definition at line 40 of file aflow_defs.h.
| #define _AFLOW_POCC_PRECISION_ _DOUBLE_PRECISION_ |
Definition at line 41 of file aflow_defs.h.
| #define _AFLOW_POCC_ZERO_TOL_ std::pow(10,-_AFLOW_POCC_PRECISION_) |
Definition at line 42 of file aflow_defs.h.
| #define _XPROTO_TOO_CLOSE_ERROR_ 0.60 |
Definition at line 43 of file aflow_defs.h.
| #define _XPROTO_ZERO_VOL_ _FLOAT_TOL_ |
Definition at line 44 of file aflow_defs.h.
| #define _AFLOW_MAX_ARGV_ 1024 |
Definition at line 46 of file aflow_defs.h.
| #define _AFLOW_MESSAGE_DEFAULTS_ "user,host,pid,time" |
Definition at line 49 of file aflow_defs.h.
| #define XRAY_RADIATION_COPPER_Kalpha 1.5418 |
Definition at line 52 of file aflow_defs.h.
| #define SPECIE_TRANSITION_METALS std::string("Ag,Au,Cd,Co,Cr_pv,Cu_pv,Fe_pv,Hf_pv,Hg,Ir,La,Mn_pv,Mo_pv,Nb_sv,Ni_pv,Os_pv,Pd_pv,Pt,Re_pv,Rh_pv,Ru_pv,Sc_sv,Ta_pv,Tc_pv,Ti_sv,V_sv,W_pv,Y_sv,Zn,Zr_sv") |
Definition at line 56 of file aflow_defs.h.
| #define SPECIE_RAW_LIB2U SPECIE_TRANSITION_METALS |
Definition at line 57 of file aflow_defs.h.
| #define SPECIE_RAW_LIB2 std::string("Ag,Al,As,Au,B_h,Ba_sv,Be_sv,Bi_d,Br,Ca_sv,Cd,Cl,Co,Cr_pv,Cu_pv,Fe_pv,Ga_h,Ge_h,Hf_pv,Hg,In_d,Ir,K_sv,La,Li_sv,Mg_pv,Mn_pv,Mo_pv,Na_pv,Nb_sv,Ni_pv,Os_pv,P,Pb_d,Pd_pv,Pt,Re_pv,Rh_pv,Ru_pv,Sb,Sc_sv,Se,Si,Sn,Sr_sv,Ta_pv,Tc_pv,Te,Ti_sv,Tl_d,V_sv,W_pv,Y_sv,Zn,Zr_sv") |
Definition at line 58 of file aflow_defs.h.
| #define SPECIE_RAW_LIB3 std::string("Ag,Al,As,Au,B_h,Ba_sv,Be_sv,Bi_d,Br,Ca_sv,Cd,Cl,Co,Cr_pv,Cu_pv,Fe_pv,Ga_h,Ge_h,Hf_pv,Hg,In_d,Ir,K_sv,La,Li_sv,Mg_pv,Mn_pv,Mo_pv,Na_sv,Nb_sv,Ni_pv,Os_pv,P,Pb_d,Pd_pv,Pt,Re_pv,Rh_pv,Ru_pv,Sb,Sc_sv,Se,Si,Sn,Sr_sv,Ta_pv,Tc_pv,Te,Ti_sv,Tl_d,V_sv,W_pv,Y_sv,Zn,Zr_sv") |
Definition at line 60 of file aflow_defs.h.
| #define SPECIE_RAW_LIB4 SPECIE_TRANSITION_METALS |
Definition at line 65 of file aflow_defs.h.
| #define _AFLOW_XELEMENT_PROPERTIES_ALL_ "name,symbol,Z,period,group,series,block,mass,volume_molar,volume,area_molar_Miedema,valence_std,valence_iupac,valence_PT,valence_s,valence_p,valence_d,valence_f,density_PT,crystal,crystal_structure_PT,spacegroup,spacegroup_number,variance_parameter_mass,lattice_constants,lattice_angles,phase,radius_Saxena,radius_PT,radius_covalent_PT,radius_covalent,radius_VanDerWaals_PT,radii_Ghosh08,radii_Slatter,radii_Pyykko,conductivity_electrical,electronegativity_Pauling,hardness_chemical_Ghosh,electronegativity_Pearson,electronegativity_Ghosh,electronegativity_Allen,oxidation_states,oxidation_states_preferred,electron_affinity_PT,energies_ionization,work_function_Miedema,density_line_electron_WS_Miedema,energy_surface_0K_Miedema,chemical_scale_Pettifor,Mendeleev_number,temperature_boiling,temperature_melting,enthalpy_fusion,enthalpy_vaporization,enthalpy_atomization_WE,energy_cohesive,specific_heat_PT,critical_pressure,critical_temperature_PT,thermal_expansion,conductivity_thermal,hardness_mechanical_Brinell,hardness_mechanical_Mohs,hardness_mechanical_Vickers,hardness_chemical_Pearson,hardness_chemical_Putz,hardness_chemical_RB,modulus_shear,modulus_Young,modulus_bulk,Poisson_ratio_PT,modulus_bulk_x_volume_molar_Miedema,magnetic_type_PT,susceptibility_magnetic_mass,susceptibility_magnetic_volume,susceptibility_magnetic_molar,temperature_Curie,refractive_index,color_PT,HHIP,HHIR,xray_scatt" |
Definition at line 69 of file aflow_defs.h.
| #define _ENERGIES_IONIZATION_MAX_AFLOWMACHL_ 5 |
Definition at line 70 of file aflow_defs.h.
| #define VERBOSE_MONITOR_VASP false |
Definition at line 73 of file aflow_defs.h.
| #define AFLOW_MEMORY_TAG "AFLOW ERROR: AFLOW_MEMORY" |
Definition at line 74 of file aflow_defs.h.
| #define MAX_ALLOCATABLE_PTHREADS 256 |
Definition at line 78 of file aflow_defs.h.
| #define PTHREADS_DEFAULT 8 |
Definition at line 79 of file aflow_defs.h.
| #define _AFLOWIN_DEFAULT_ std::string("aflow.in") |
Definition at line 82 of file aflow_defs.h.
| #define _AFLOWIN_AEL_DEFAULT_ std::string("ael_aflow.in") |
Definition at line 83 of file aflow_defs.h.
| #define _AFLOWIN_AGL_DEFAULT_ std::string("agl_aflow.in") |
Definition at line 84 of file aflow_defs.h.
| #define _AFLOWIN_QHA_DEFAULT_ std::string("aflow_qha.in") |
Definition at line 85 of file aflow_defs.h.
| #define _AFLOWIN_AEL_VARIANTS_ std::string("ael_aflow.in,aflow_ael.in") |
Definition at line 87 of file aflow_defs.h.
| #define _AFLOWIN_AGL_VARIANTS_ std::string("agl_aflow.in,aflow_agl.in") |
Definition at line 88 of file aflow_defs.h.
| #define _AFLOWLOCK_DEFAULT_ std::string("LOCK") |
Definition at line 90 of file aflow_defs.h.
| #define _AFLOWLOCK_AEL_DEFAULT_ std::string("ael.LOCK") |
Definition at line 91 of file aflow_defs.h.
| #define _AFLOWLOCK_AGL_DEFAULT_ std::string("agl.LOCK") |
Definition at line 92 of file aflow_defs.h.
| #define _AFLOWLOCK_QHA_DEFAULT_ std::string("LOCK.qha") |
Definition at line 93 of file aflow_defs.h.
| #define _AFLOWLOCK_AEL_VARIANTS_ std::string("ael.LOCK,LOCK.ael") |
Definition at line 95 of file aflow_defs.h.
| #define _AFLOWLOCK_AGL_VARIANTS_ std::string("agl.LOCK,LOCK.agl") |
Definition at line 96 of file aflow_defs.h.
| #define AFLOW_MATERIALS_SERVER_DEFAULT std::string("materials.duke.edu") |
Definition at line 102 of file aflow_defs.h.
| #define AFLOW_WEB_SERVER_DEFAULT std::string("nietzsche.mems.duke.edu") |
Definition at line 103 of file aflow_defs.h.
| #define AFLOWLIB_SERVER_DEFAULT std::string("aflowlib.duke.edu") |
Definition at line 104 of file aflow_defs.h.
| #define AFLOWLIB_MATERIALS_SERVER std::string("aflow.org") |
Definition at line 105 of file aflow_defs.h.
| #define AFLOWLIB_CONSORTIUM_STRING std::string("aflow.org") |
Definition at line 106 of file aflow_defs.h.
| #define _XENTRY_ std::string("index.php") |
Definition at line 107 of file aflow_defs.h.
| #define DEFAULT_KBIN_ALIEN_BIN std::string("ls -las") |
Definition at line 109 of file aflow_defs.h.
| #define DEFAULT_KBIN_MATLAB_BIN std::string("/usr/local/bin/matlab -nodesktop -nosplash -nodisplay ") |
Definition at line 110 of file aflow_defs.h.
| #define QSUB_COMMAND_DEFAULT "qsub" |
Definition at line 112 of file aflow_defs.h.
| #define QSUB_PARAMS_DEFAULT " " |
Definition at line 113 of file aflow_defs.h.
| #define KBIN_SYMMETRY_SGROUP_RADIUS_DEFAULT 3.0 |
Definition at line 115 of file aflow_defs.h.
| #define KBIN_SYMMETRY_SGROUP_MAX_NUMBER 1000000 |
Definition at line 116 of file aflow_defs.h.
| #define KBIN_SUBDIRECTORIES std::string("ARUN.") |
Definition at line 118 of file aflow_defs.h.
| #define ALIEN_INPUT_FILE_NAME_DEFAULT "./input" |
Definition at line 121 of file aflow_defs.h.
| #define ALIEN_EXTERNAL_INPUT_DEFAULT "../input_external" |
Definition at line 122 of file aflow_defs.h.
| #define ALIEN_OUTPUT_FILE_NAME_DEFAULT "./output" |
Definition at line 123 of file aflow_defs.h.
| #define _MPI_NP_STRINGS_ "MPI_NP","mpi_np","-MPI_NP","-mpi_np" |
Definition at line 126 of file aflow_defs.h.
| #define _MPI_NCPUS_DEF_ 4 |
Definition at line 127 of file aflow_defs.h.
| #define VASP_OPTIONS_MPI_DEFAULT "" |
Definition at line 128 of file aflow_defs.h.
| #define VASPLS_BIN_POSTFIX_DEFAULT "LS" |
Definition at line 129 of file aflow_defs.h.
| #define GRND_BIN_DEFAULT "./grnd_intel" |
Definition at line 130 of file aflow_defs.h.
| #define _VASP_POSCAR_MODE_EXPLICIT_START_ "[VASP_POSCAR_MODE_EXPLICIT]START" |
Definition at line 132 of file aflow_defs.h.
| #define _VASP_POSCAR_MODE_EXPLICIT_STOP_ "[VASP_POSCAR_MODE_EXPLICIT]STOP" |
Definition at line 133 of file aflow_defs.h.
| #define _VASP_POSCAR_MODE_EXPLICIT_START_P_ _VASP_POSCAR_MODE_EXPLICIT_START_ "." |
Definition at line 134 of file aflow_defs.h.
| #define _VASP_POSCAR_MODE_EXPLICIT_STOP_P_ _VASP_POSCAR_MODE_EXPLICIT_STOP_ "." |
Definition at line 135 of file aflow_defs.h.
| #define _AFLOWLIB_ENTRY_SEPARATOR_ std::string(" | ") |
Definition at line 137 of file aflow_defs.h.
| #define _FROZSL_VASPSETUP_FILE_ "./aflow.frozsl_vaspsetup_file" |
Definition at line 141 of file aflow_defs.h.
| #define AFLOW_PHP_APOOL_REFERENCES std::string("19,20,49,50,51,53,54,55,56,57,59,61,62,63,65,66,67,70,71,74,75,76,81,87,99") |
Definition at line 144 of file aflow_defs.h.
| #define DEFAULT_AFLOW_FIND_PARAMETERS_NORMAL std::string("-follow") |
Definition at line 149 of file aflow_defs.h.
| #define DEFAULT_AFLOW_FIND_PARAMETERS_NOLEAF std::string("-noleaf -follow") |
Definition at line 150 of file aflow_defs.h.
| #define BUFFER_MAXLEN 1024 |
Definition at line 151 of file aflow_defs.h.
| #define SWAP | ( | a, | |
| b ) |
Definition at line 156 of file aflow_defs.h.
| #define RCYCLIC | ( | a, | |
| b, | |||
| c ) |
Definition at line 158 of file aflow_defs.h.
| #define LCYCLIC | ( | a, | |
| b, | |||
| c ) |
Definition at line 159 of file aflow_defs.h.
| #define NANOPARTICLE_RADIUS_DEFAULT 10.0 |
Definition at line 161 of file aflow_defs.h.
| #define NANOPARTICLE_DISTANCE_DEFAULT 10.0 |
Definition at line 162 of file aflow_defs.h.
| #define _METALGAP_ -1.0*AUROSTD_NAN |
Definition at line 165 of file aflow_defs.h.
| #define _METALEDGE_ -1.0 |
Definition at line 166 of file aflow_defs.h.
| #define _AFLOWINPAD_ 60 |
Definition at line 169 of file aflow_defs.h.
| #define SG_SETTING_1 1 |
Definition at line 173 of file aflow_defs.h.
| #define SG_SETTING_2 2 |
Definition at line 174 of file aflow_defs.h.
| #define SG_SETTING_ANRL 3 |
Definition at line 175 of file aflow_defs.h.
| #define ATOM_ENVIRONMENT_MODE_1 1 |
Definition at line 180 of file aflow_defs.h.
| #define ATOM_ENVIRONMENT_MODE_2 2 |
Definition at line 181 of file aflow_defs.h.
| #define ATOM_ENVIRONMENT_MODE_3 3 |
Definition at line 182 of file aflow_defs.h.
| #define AFLOWIN_SEPARATION_LINE std::string("[AFLOW] ************************************************************************************************************************** ") |
Definition at line 189 of file aflow_defs.h.
| #define SEPARATION_LINE_DASH std::string("------------------------------------------------------------------------------------------------") |
Definition at line 190 of file aflow_defs.h.
| #define SEPARATION_LINE_DASH_SHORT std::string("---------------------------------------------------------------------------") |
Definition at line 191 of file aflow_defs.h.
| #define PRINT_NULL_JSON false |
Definition at line 193 of file aflow_defs.h.
| #define _COORDS_FRACTIONAL_ 0 |
Definition at line 196 of file aflow_defs.h.
| #define _COORDS_CARTESIAN_ 1 |
Definition at line 197 of file aflow_defs.h.
| #define _UPDATE_LATTICE_VECTORS_TO_ABCANGLES_ 2 |
Definition at line 198 of file aflow_defs.h.
| #define _UPDATE_LATTICE_ABCANGLES_TO_VECTORS_ 3 |
Definition at line 199 of file aflow_defs.h.
| #define _PGROUP_ 1 |
Definition at line 201 of file aflow_defs.h.
| #define _PGROUPK_ 6 |
Definition at line 202 of file aflow_defs.h.
| #define _PGROUP_XTAL_ 7 |
Definition at line 203 of file aflow_defs.h.
| #define _PGROUPK_XTAL_ 8 |
Definition at line 204 of file aflow_defs.h.
| #define _PGROUPK_PATTERSON_ 9 |
Definition at line 205 of file aflow_defs.h.
| #define _FGROUP_ 2 |
Definition at line 206 of file aflow_defs.h.
| #define _SGROUP_ 3 |
Definition at line 207 of file aflow_defs.h.
| #define _AGROUP_ 4 |
Definition at line 208 of file aflow_defs.h.
| #define _IATOMS_ 5 |
Definition at line 209 of file aflow_defs.h.
| #define NUM_ELEMENTS (103+1) |
Definition at line 211 of file aflow_defs.h.
| #define MAX_TITLE_SIZE 512 |
Definition at line 214 of file aflow_defs.h.
| #define IOAFLOW_AUTO 0 |
Definition at line 216 of file aflow_defs.h.
| #define IOVASP_AUTO 1 |
Definition at line 217 of file aflow_defs.h.
| #define IOVASP_POSCAR 2 |
Definition at line 218 of file aflow_defs.h.
| #define IOVASP_ABCCAR 3 |
Definition at line 219 of file aflow_defs.h.
| #define IOVASP_WYCKCAR 4 |
Definition at line 220 of file aflow_defs.h.
| #define IOQE_AUTO 5 |
Definition at line 221 of file aflow_defs.h.
| #define IOQE_GEOM 6 |
Definition at line 222 of file aflow_defs.h.
| #define IOABINIT_AUTO 7 |
Definition at line 223 of file aflow_defs.h.
| #define IOABINIT_GEOM 8 |
Definition at line 224 of file aflow_defs.h.
| #define IOAIMS_AUTO 9 |
Definition at line 225 of file aflow_defs.h.
| #define IOAIMS_GEOM 10 |
Definition at line 226 of file aflow_defs.h.
| #define IOCIF 11 |
Definition at line 227 of file aflow_defs.h.
| #define IOELK_AUTO 12 |
Definition at line 228 of file aflow_defs.h.
| #define IOELK_GEOM 13 |
Definition at line 229 of file aflow_defs.h.
| #define IOATAT_STR 14 |
Definition at line 230 of file aflow_defs.h.
| #define IOAFLUX_QRY 15 |
Definition at line 231 of file aflow_defs.h.
| #define IOLMP_DATA 16 |
Definition at line 232 of file aflow_defs.h.
| #define NOSG std::string("NNN #0") |
Definition at line 234 of file aflow_defs.h.
| #define _EQUIV_FPOS_EPS_ 2.0e-5 |
Definition at line 236 of file aflow_defs.h.
| #define _pocc_no_sublattice_ -1 |
Definition at line 237 of file aflow_defs.h.
| #define RADIANS 0 |
Definition at line 239 of file aflow_defs.h.
| #define DEGREES 1 |
Definition at line 240 of file aflow_defs.h.
| #define _calculate_symmetry_default_sgroup_radius_ 2.0 |
Definition at line 241 of file aflow_defs.h.
| #define _HTQC_PROJECT_STRING_ "HTQC Project" |
Definition at line 244 of file aflow_defs.h.
| #define _TERNARY_PROJECT_STRING_ "HTQC^3 Project" |
Definition at line 245 of file aflow_defs.h.
| #define _ICSD_STRING_ "(icsd library)" |
Definition at line 246 of file aflow_defs.h.
| #define _ICSD_PROJECT_STRING_ "ICSD Project" |
Definition at line 247 of file aflow_defs.h.
| #define _ICSD_AFLOWLIB_STRING_ "(icsd_aflowlib library)" |
Definition at line 248 of file aflow_defs.h.
| #define STRUCTURE_MODE_NONE 0 |
Definition at line 251 of file aflow_defs.h.
| #define STRUCTURE_MODE_RAW 1 |
Definition at line 252 of file aflow_defs.h.
| #define STRUCTURE_MODE_ABC 2 |
Definition at line 253 of file aflow_defs.h.
| #define STRUCTURE_MODE_WYC 3 |
Definition at line 254 of file aflow_defs.h.
| #define STRUCTURE_MODE_ICSD 4 |
Definition at line 255 of file aflow_defs.h.
| #define STRUCTURE_MODE_HTQC_ICSD 5 |
Definition at line 256 of file aflow_defs.h.
| #define STRUCTURE_MODE_USE 6 |
Definition at line 257 of file aflow_defs.h.
| #define STRUCTURE_MODE_REMOVE 7 |
Definition at line 258 of file aflow_defs.h.
| #define STRUCTURE_MODE_SPECIES 8 |
Definition at line 259 of file aflow_defs.h.
| #define STRUCTURE_MODE_SWAP_AB 9 |
Definition at line 260 of file aflow_defs.h.
| #define STRUCTURE_MODE_SWAP_BC 10 |
Definition at line 261 of file aflow_defs.h.
| #define STRUCTURE_MODE_SWAP_AC 11 |
Definition at line 262 of file aflow_defs.h.
| #define STRUCTURE_MODE_SWAP_XY 12 |
Definition at line 263 of file aflow_defs.h.
| #define STRUCTURE_MODE_PRIM 13 |
Definition at line 264 of file aflow_defs.h.
| #define STRUCTURE_MODE_CONVENTIONAL 14 |
Definition at line 265 of file aflow_defs.h.
| #define STRUCTURE_MODE_VOLUME 15 |
Definition at line 266 of file aflow_defs.h.
| #define LIBRARY_MODE_ICSD 0 |
Definition at line 267 of file aflow_defs.h.
| #define LIBRARY_MODE_ICSD_AFLOWLIB 1 |
Definition at line 268 of file aflow_defs.h.
| #define LIBRARY_MODE_HTQC 2 |
Definition at line 269 of file aflow_defs.h.
| #define LIBRARY_MODE_HTQC_ICSD 3 |
Definition at line 270 of file aflow_defs.h.
| #define LIBRARY_MODE_HTQC_ICSD_AFLOWLIB 4 |
Definition at line 271 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB0 5 |
Definition at line 272 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB3 6 |
Definition at line 273 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB4 7 |
Definition at line 274 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB5 8 |
Definition at line 275 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB6 9 |
Definition at line 276 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB7 10 |
Definition at line 277 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB8 11 |
Definition at line 278 of file aflow_defs.h.
| #define LIBRARY_MODE_LIB9 12 |
Definition at line 279 of file aflow_defs.h.
| #define LIBRARY_MODE_PROTOTYPE 13 |
Definition at line 280 of file aflow_defs.h.
| #define LIBRARY_MODE_XSTRUCTURE 14 |
Definition at line 281 of file aflow_defs.h.
| #define LIBRARY_MODE_AUID 15 |
Definition at line 282 of file aflow_defs.h.
| #define LIBRARY_MODE_ARUN 16 |
Definition at line 283 of file aflow_defs.h.
| #define DOI_ANRL " [ANRL doi: 10.1016/j.commatsci.2017.01.017 (part 1), doi: 10.1016/j.commatsci.2018.10.043 (part 2)]" |
Definition at line 286 of file aflow_defs.h.
| #define DOI_POCC " [POCC doi: 10.1021/acs.chemmater.6b01449]" |
Definition at line 287 of file aflow_defs.h.
| #define _AVASP_PSEUDOPOTENTIAL_AUTO_ std::string("AUTO") |
Definition at line 289 of file aflow_defs.h.
| #define _AVASP_PSEUDOPOTENTIAL_DELIMITER_ std::string(":") |
Definition at line 290 of file aflow_defs.h.
| #define _AVASP_PSEUDOPOTENTIAL_POTENTIAL_TYPE_ std::string("TYPE") |
Definition at line 291 of file aflow_defs.h.
| #define _AVASP_PSEUDOPOTENTIAL_POTENTIAL_COMPLETE_ std::string("COMPLETE") |
Definition at line 292 of file aflow_defs.h.
| #define MISCIBILITY_SYSTEM_NOT_STUDIED 3 |
Definition at line 295 of file aflow_defs.h.
| #define MISCIBILITY_SYSTEM_SOLUTION 2 |
Definition at line 296 of file aflow_defs.h.
| #define MISCIBILITY_SYSTEM_MISCIBLE 1 |
Definition at line 297 of file aflow_defs.h.
| #define MISCIBILITY_SYSTEM_NOMIX 0 |
Definition at line 298 of file aflow_defs.h.
| #define MISCIBILITY_SYSTEM_UNKNOWN -1 |
Definition at line 299 of file aflow_defs.h.
| #define MISCIBILITY_SYSTEM_CUTOFF 200 |
Definition at line 300 of file aflow_defs.h.
| #define MIEDEMA_MIX_SLOPE 3.069 |
Definition at line 301 of file aflow_defs.h.
| #define DEFAULT_TOTAL_LAYERS 10 |
Definition at line 303 of file aflow_defs.h.
| #define DEFAULT_V3_ANGLE_DEVIATION 5.0 |
Definition at line 304 of file aflow_defs.h.
| #define _VAR_THRESHOLD_STD_ 0.001 |
Definition at line 306 of file aflow_defs.h.
| #define _Y_CORR_THRESHOLD_STD_ 0.0 |
Definition at line 307 of file aflow_defs.h.
| #define _SELF_CORR_THRESHOLD_STD_ 0.95 |
Definition at line 308 of file aflow_defs.h.
| #define _AFLOW_PROTOTYPE_ENCYCLOPEDIA_ std::string("http://aflow.org/CrystalDatabase/") |
Definition at line 311 of file aflow_defs.h.
1.13.2