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Georgi Krastev
nomad-meta-info
Commits
7be98e69
Commit
7be98e69
authored
Jan 19, 2017
by
Micael Oliveira
Browse files
ORCA: fixed a couple of problems and added meta infor for excited states.
parent
fe811a33
Changes
1
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meta_info/nomad_meta_info/orca.nomadmetainfo.json
View file @
7be98e69
...
...
@@ -642,6 +642,15 @@
"superNames"
:
[
"section_method"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_orca_excitation_energy"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_excited_states"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"C"
,
...
...
@@ -1366,7 +1375,7 @@
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_
do
s"
"section_
eigenvalue
s"
]
},
{
"description"
:
"-"
,
...
...
@@ -1375,7 +1384,7 @@
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_
do
s"
"section_
eigenvalue
s"
]
},
{
"description"
:
"-"
,
...
...
@@ -1384,7 +1393,7 @@
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_
do
s"
"section_
eigenvalue
s"
]
},
{
"description"
:
"-"
,
...
...
@@ -1413,6 +1422,15 @@
"superNames"
:
[
"section_scf_iteration"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_orca_oscillator_strength"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_excited_states"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
@@ -1728,6 +1746,33 @@
"superNames"
:
[
"section_scf_iteration"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_orca_transition_dipole_moment_x"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_excited_states"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_orca_transition_dipole_moment_y"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_excited_states"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_orca_transition_dipole_moment_z"
,
"repeats"
:
true
,
"shape"
:
[],
"superNames"
:
[
"section_excited_states"
]
},
{
"description"
:
"-"
,
"dtypeStr"
:
"f"
,
...
...
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