Commit 4a7e2b11 authored by Rosendo Valero Montero's avatar Rosendo Valero Montero
Browse files

Gaussian metadata with up to force constant matrix

parent 30156253
......@@ -26,7 +26,7 @@
"description": "atomic masses for atoms",
"dtypeStr": "C",
"name": "x_gaussian_atomic_masses",
"repeats": "true",
"repeats": true,
"shape": [],
"superNames": [
"x_gaussian_section_atomic_masses"
......@@ -333,15 +333,6 @@
"superNames": [
"x_gaussian_scf_info"
]
}, {
"description": "Total number of atoms.",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "number_of_atoms",
"shape": [],
"superNames": [
"x_gaussian_section_system"
]
}, {
"description": "Properties defining the current configuration.",
"kindStr": "type_abstract_document_content",
......@@ -375,9 +366,17 @@
"superNames": [
"x_gaussian_section_single_configuration_calculation"
]
}, {
"description": "Value of the total charge of the system (in electronic units).",
"dtypeStr": "C",
"name": "charge",
"shape": [],
"superNames": [
"x_gaussian_section_molecular_multipoles"
]
}, {
"description": "Value of the x component of the dipole moment (Debye).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "dipole_moment_x",
"shape": [],
"superNames": [
......@@ -385,7 +384,7 @@
]
}, {
"description": "Value of the y component of the dipole moment (Debye).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "dipole_moment_y",
"shape": [],
"superNames": [
......@@ -393,7 +392,7 @@
]
}, {
"description": "Value of the z component of the dipole moment (Debye).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "dipole_moment_z",
"shape": [],
"superNames": [
......@@ -401,7 +400,7 @@
]
}, {
"description": "Value of the xx component of the quadrupole moment (Debye-Ang).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "quadrupole_moment_xx",
"shape": [],
"superNames": [
......@@ -409,7 +408,7 @@
]
}, {
"description": "Value of the yy component of the quadrupole moment (Debye-Ang).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "quadrupole_moment_yy",
"shape": [],
"superNames": [
......@@ -417,7 +416,7 @@
]
}, {
"description": "Value of the zz component of the quadrupole moment (Debye-Ang).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "quadrupole_moment_zz",
"shape": [],
"superNames": [
......@@ -425,7 +424,7 @@
]
}, {
"description": "Value of the xy component of the quadrupole moment (Debye-Ang).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "quadrupole_moment_xy",
"shape": [],
"superNames": [
......@@ -433,7 +432,7 @@
]
}, {
"description": "Value of the xz component of the quadrupole moment (Debye-Ang).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "quadrupole_moment_xz",
"shape": [],
"superNames": [
......@@ -441,7 +440,7 @@
]
}, {
"description": "Value of the yz component of the quadrupole moment (Debye-Ang).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "quadrupole_moment_yz",
"shape": [],
"superNames": [
......@@ -449,7 +448,7 @@
]
}, {
"description": "Value of the xxx component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_xxx",
"shape": [],
"superNames": [
......@@ -457,7 +456,7 @@
]
}, {
"description": "Value of the yyy component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_yyy",
"shape": [],
"superNames": [
......@@ -465,7 +464,7 @@
]
}, {
"description": "Value of the zzz component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_zzz",
"shape": [],
"superNames": [
......@@ -473,7 +472,7 @@
]
}, {
"description": "Value of the xyy component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_xyy",
"shape": [],
"superNames": [
......@@ -481,7 +480,7 @@
]
}, {
"description": "Value of the xxy component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_xxy",
"shape": [],
"superNames": [
......@@ -489,7 +488,7 @@
]
}, {
"description": "Value of the xxz component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_xxz",
"shape": [],
"superNames": [
......@@ -497,7 +496,7 @@
]
}, {
"description": "Value of the xzz component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_xzz",
"shape": [],
"superNames": [
......@@ -505,7 +504,7 @@
]
}, {
"description": "Value of the yzz component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_yzz",
"shape": [],
"superNames": [
......@@ -513,7 +512,7 @@
]
}, {
"description": "Value of the yyz component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_yyz",
"shape": [],
"superNames": [
......@@ -521,7 +520,7 @@
]
}, {
"description": "Value of the xyz component of the octapole moment (Debye-Ang**2).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "octapole_moment_xyz",
"shape": [],
"superNames": [
......@@ -529,7 +528,7 @@
]
}, {
"description": "Value of the xxxx component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_xxxx",
"shape": [],
"superNames": [
......@@ -537,7 +536,7 @@
]
}, {
"description": "Value of the yyyy component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_yyyy",
"shape": [],
"superNames": [
......@@ -545,7 +544,7 @@
]
}, {
"description": "Value of the zzzz component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_zzzz",
"shape": [],
"superNames": [
......@@ -553,7 +552,7 @@
]
}, {
"description": "Value of the xxxy component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_xxxy",
"shape": [],
"superNames": [
......@@ -561,7 +560,7 @@
]
}, {
"description": "Value of the xxxz component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_xxxz",
"shape": [],
"superNames": [
......@@ -569,7 +568,7 @@
]
}, {
"description": "Value of the yyyx component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_yyyx",
"shape": [],
"superNames": [
......@@ -577,7 +576,7 @@
]
}, {
"description": "Value of the yyyz component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_yyyz",
"shape": [],
"superNames": [
......@@ -585,7 +584,7 @@
]
}, {
"description": "Value of the zzzx component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_zzzx",
"shape": [],
"superNames": [
......@@ -593,7 +592,7 @@
]
}, {
"description": "Value of the zzzy component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_zzzy",
"shape": [],
"superNames": [
......@@ -601,7 +600,7 @@
]
}, {
"description": "Value of the xxyy component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_xxyy",
"shape": [],
"superNames": [
......@@ -609,7 +608,7 @@
]
}, {
"description": "Value of the xxzz component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_xxzz",
"shape": [],
"superNames": [
......@@ -617,7 +616,7 @@
]
}, {
"description": "Value of the yyzz component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_yyzz",
"shape": [],
"superNames": [
......@@ -625,7 +624,7 @@
]
}, {
"description": "Value of the xxyz component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_xxyz",
"shape": [],
"superNames": [
......@@ -633,7 +632,7 @@
]
}, {
"description": "Value of the yyxz component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_yyxz",
"shape": [],
"superNames": [
......@@ -641,7 +640,7 @@
]
}, {
"description": "Value of the zzxy component of the hexadecapole moment (Debye-Ang**3).",
"dtypeStr": "f",
"dtypeStr": "C",
"name": "hexadecapole_moment_zzxy",
"shape": [],
"superNames": [
......@@ -701,7 +700,7 @@
"section_frame_sequence"
]
}, {
"description": "section for the values of the frequencies in cm-1",
"description": "section for the values of the frequencies, reduced masses and normal mode vectors",
"kindStr": "type_section",
"name": "x_gaussian_section_frequencies",
"superNames": [
......@@ -711,7 +710,6 @@
"description": "values of frequencies, in cm-1",
"dtypeStr": "C",
"name": "x_gaussian_frequency_values",
"repeats": true,
"shape": [],
"superNames": [
"x_gaussian_section_frequencies"
......@@ -720,12 +718,152 @@
"description": "values of frequencies, in cm-1",
"dtypeStr": "f",
"name": "x_gaussian_frequencies",
"shape": [
"number_of_freqs"
],
"shape": [],
"superNames": [
"x_gaussian_section_frequencies"
]
}, {
"description": "values of normal mode reduced masses",
"dtypeStr": "C",
"name": "x_gaussian_reduced_masses",
"shape": [],
"superNames": [
"x_gaussian_section_frequencies"
]
}, {
"description": "values of normal mode reduced masses",
"dtypeStr": "f",
"name": "x_gaussian_red_masses",
"shape": [],
"superNames": [
"x_gaussian_section_frequencies"
]
}, {
"description": "normal mode vectors",
"dtypeStr": "C",
"name": "x_gaussian_normal_modes",
"shape": [],
"superNames": [
"x_gaussian_section_frequencies"
]
}, {
"description": "normal mode vectors",
"dtypeStr": "f",
"name": "x_gaussian_normal_mode_values",
"shape": [],
"superNames": [
"x_gaussian_section_frequencies"
]
}, {
"description": "section for thermochemical quantities",
"kindStr": "type_section",
"name": "x_gaussian_section_thermochem",
"superNames": [
"section_run"
]
}, {
"description": "Value of temperature for thermochemical values",
"dtypeStr": "f",
"name": "x_gaussian_temperature",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Value of pressure for thermochemical values",
"dtypeStr": "f",
"name": "x_gaussian_pressure",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "X component of moment of inertia",
"dtypeStr": "f",
"name": "x_gaussian_moment_of_inertia_X",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Y component of moment of inertia",
"dtypeStr": "f",
"name": "x_gaussian_moment_of_inertia_Y",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Z component of moment of inertia",
"dtypeStr": "f",
"name": "x_gaussian_moment_of_inertia_Z",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Values of moments of inertia",
"dtypeStr": "f",
"name": "x_gaussian_moments",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Value of zero-point energy",
"dtypeStr": "f",
"name": "x_gaussian_zero_point_energy",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Value of thermal correction to total energy",
"dtypeStr": "f",
"name": "x_gaussian_thermal_correction_energy",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Value of thermal correction to enthalpy",
"dtypeStr": "f",
"name": "x_gaussian_thermal_correction_enthalpy",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "Value of thermal correction to Gibbs free energy",
"dtypeStr": "f",
"name": "x_gaussian_thermal_correction_free_energy",
"shape": [],
"superNames": [
"x_gaussian_section_thermochem"
]
}, {
"description": "section for force constant matrix in Cartesians. Units are mdyne.Angstrom",
"kindStr": "type_section",
"name": "x_gaussian_section_force_constant_matrix",
"superNames": [
"section_run"
]
}, {
"description": "Force constant matrix elements",
"dtypeStr": "C",
"name": "x_gaussian_force_constants",
"shape": [],
"superNames": [
"x_gaussian_section_force_constant_matrix"
]
}, {
"description": "Force constant matrix element values",
"dtypeStr": "f",
"name": "x_gaussian_force_constant_values",
"shape": [],
"superNames": [
"x_gaussian_section_force_constant_matrix"
]
}, {
"description": "section for the symmetry of the MOs",
"kindStr": "type_section",
......
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