added xas

parent 82ad9967
...@@ -1546,7 +1546,7 @@ ...@@ -1546,7 +1546,7 @@
] ]
}, { }, {
"description": "If the anti-resonant part of the Hamiltonian is used for the BSE spectrum", "description": "If the anti-resonant part of the Hamiltonian is used for the BSE spectrum",
"dtypeStr": "B", "dtypeStr": "b",
"name": "x_exciting_xs_bse_antiresonant", "name": "x_exciting_xs_bse_antiresonant",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
...@@ -1586,7 +1586,7 @@ ...@@ -1586,7 +1586,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_epsilon_energies", "name": "x_exciting_xs_bse_epsilon_energies",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
], ],
...@@ -1596,7 +1596,7 @@ ...@@ -1596,7 +1596,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_epsilon_re", "name": "x_exciting_xs_bse_epsilon_re",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
...@@ -1605,7 +1605,7 @@ ...@@ -1605,7 +1605,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_epsilon_im", "name": "x_exciting_xs_bse_epsilon_im",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
...@@ -1614,7 +1614,7 @@ ...@@ -1614,7 +1614,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_sigma_energies", "name": "x_exciting_xs_bse_sigma_energies",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
], ],
...@@ -1624,7 +1624,7 @@ ...@@ -1624,7 +1624,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_sigma_re", "name": "x_exciting_xs_bse_sigma_re",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
...@@ -1633,7 +1633,7 @@ ...@@ -1633,7 +1633,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_loss_energies", "name": "x_exciting_xs_bse_loss_energies",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
], ],
...@@ -1643,7 +1643,7 @@ ...@@ -1643,7 +1643,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_loss", "name": "x_exciting_xs_bse_loss",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
...@@ -1652,7 +1652,7 @@ ...@@ -1652,7 +1652,7 @@
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_exciting_xs_bse_sigma_im", "name": "x_exciting_xs_bse_sigma_im",
"repeats": false, "repeats": false,
"shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_excitons"], "shape": ["x_exciting_xs_bse_number_of_components","x_exciting_xs_bse_number_of_energy_points"],
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
...@@ -1711,6 +1711,15 @@ ...@@ -1711,6 +1711,15 @@
"superNames": [ "superNames": [
"section_single_configuration_calculation" "section_single_configuration_calculation"
] ]
}, {
"description": "Energy mesh for the dielectric function, conductivity and loss function",
"dtypeStr": "i",
"name": "x_exciting_xs_bse_number_of_energy_points",
"repeats": false,
"shape": [],
"superNames": [
"section_single_configuration_calculation"
]
}, { }, {
"description": "Smallest muffin-tin radius times gkmax.", "description": "Smallest muffin-tin radius times gkmax.",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -1722,7 +1731,7 @@ ...@@ -1722,7 +1731,7 @@
] ]
}, { }, {
"description": "if the body of the screened Coulomb interaction is averaged (q=0).", "description": "if the body of the screened Coulomb interaction is averaged (q=0).",
"dtypeStr": "B", "dtypeStr": "b",
"name": "x_exciting_xs_bse_sciavbd", "name": "x_exciting_xs_bse_sciavbd",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
...@@ -1731,7 +1740,7 @@ ...@@ -1731,7 +1740,7 @@
] ]
}, { }, {
"description": "if the body of the screened Coulomb interaction is averaged (q!=0).", "description": "if the body of the screened Coulomb interaction is averaged (q!=0).",
"dtypeStr": "B", "dtypeStr": "b",
"name": "x_exciting_xs_bse_sciavqbd", "name": "x_exciting_xs_bse_sciavqbd",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
...@@ -1740,7 +1749,7 @@ ...@@ -1740,7 +1749,7 @@
] ]
}, { }, {
"description": "if the head of the screened Coulomb interaction is averaged (q=0).", "description": "if the head of the screened Coulomb interaction is averaged (q=0).",
"dtypeStr": "B", "dtypeStr": "b",
"name": "x_exciting_xs_bse_sciavqhd", "name": "x_exciting_xs_bse_sciavqhd",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
...@@ -1749,7 +1758,7 @@ ...@@ -1749,7 +1758,7 @@
] ]
}, { }, {
"description": "if the wings of the screened Coulomb interaction is averaged (q=0).", "description": "if the wings of the screened Coulomb interaction is averaged (q=0).",
"dtypeStr": "B", "dtypeStr": "b",
"name": "x_exciting_xs_bse_sciavqwg", "name": "x_exciting_xs_bse_sciavqwg",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
...@@ -1767,7 +1776,7 @@ ...@@ -1767,7 +1776,7 @@
] ]
}, { }, {
"description": "X-ray absorption spectrum", "description": "X-ray absorption spectrum",
"dtypeStr": "B", "dtypeStr": "b",
"name": "x_exciting_xs_bse_xas", "name": "x_exciting_xs_bse_xas",
"repeats": false, "repeats": false,
"shape": [], "shape": [],
......
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