Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE
This commit is contained in:
commit
5f27d01adf
275
output/H2_SF-CIS.nb
Normal file
275
output/H2_SF-CIS.nb
Normal file
@ -0,0 +1,275 @@
|
|||||||
|
(* Content-type: application/vnd.wolfram.mathematica *)
|
||||||
|
|
||||||
|
(*** Wolfram Notebook File ***)
|
||||||
|
(* http://www.wolfram.com/nb *)
|
||||||
|
|
||||||
|
(* CreatedBy='Mathematica 12.1' *)
|
||||||
|
|
||||||
|
(*CacheID: 234*)
|
||||||
|
(* Internal cache information:
|
||||||
|
NotebookFileLineBreakTest
|
||||||
|
NotebookFileLineBreakTest
|
||||||
|
NotebookDataPosition[ 158, 7]
|
||||||
|
NotebookDataLength[ 10194, 265]
|
||||||
|
NotebookOptionsPosition[ 9625, 247]
|
||||||
|
NotebookOutlinePosition[ 10019, 263]
|
||||||
|
CellTagsIndexPosition[ 9976, 260]
|
||||||
|
WindowFrame->Normal*)
|
||||||
|
|
||||||
|
(* Beginning of Notebook Content *)
|
||||||
|
Notebook[{
|
||||||
|
Cell[BoxData[
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{
|
||||||
|
"SetDirectory", "[", "\"\</Users/monino/Work/bse/sfBSE/output\>\"", "]"}],
|
||||||
|
";"}]], "Input",
|
||||||
|
CellChangeTimes->{{3.813561756572228*^9, 3.813561772072887*^9}, {
|
||||||
|
3.813561828220059*^9, 3.813561852485653*^9}, {3.813562603029868*^9,
|
||||||
|
3.813562623106872*^9}},
|
||||||
|
CellLabel->"In[71]:=",ExpressionUUID->"b9f5e422-04ae-445d-8113-1a0b25cba479"],
|
||||||
|
|
||||||
|
Cell[CellGroupData[{
|
||||||
|
|
||||||
|
Cell[BoxData[{
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"data", "=",
|
||||||
|
RowBox[{"Import", "[",
|
||||||
|
RowBox[{"\"\<h2_qchem_energy_sf_cis.txt\>\"", ",", "\"\<List\>\""}],
|
||||||
|
"]"}]}], ";"}], "\n",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"data1", " ", "=", " ",
|
||||||
|
RowBox[{"Import", "[",
|
||||||
|
RowBox[{
|
||||||
|
"\"\<h2_qchem_energy_sf_cis_double_exc.txt\>\"", ",", "\"\<List\>\""}],
|
||||||
|
"]"}]}], ";"}], "\[IndentingNewLine]",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"newdata", " ", "=", " ",
|
||||||
|
RowBox[{"data", " ", "-",
|
||||||
|
RowBox[{"2", " ", "*",
|
||||||
|
RowBox[{"(",
|
||||||
|
RowBox[{"-", "0.4998099076"}], ")"}]}]}]}],
|
||||||
|
";"}], "\[IndentingNewLine]",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"newdata1", " ", "=", " ",
|
||||||
|
RowBox[{"data1", " ", "-",
|
||||||
|
RowBox[{"2", " ", "*",
|
||||||
|
RowBox[{"(",
|
||||||
|
RowBox[{"-", "0.4998099076"}], ")"}]}]}]}],
|
||||||
|
";"}], "\[IndentingNewLine]",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"coord", " ", "=", " ",
|
||||||
|
RowBox[{"Import", "[",
|
||||||
|
RowBox[{"\"\<seq\>\"", ",", "\"\<List\>\""}], "]"}]}],
|
||||||
|
";"}], "\[IndentingNewLine]",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"coord1", " ", "=", " ",
|
||||||
|
RowBox[{"Import", "[",
|
||||||
|
RowBox[{"\"\<seq\>\"", ",", "\"\<List\>\""}], "]"}]}],
|
||||||
|
";"}], "\[IndentingNewLine]",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"plot", " ", "=", " ",
|
||||||
|
RowBox[{"Transpose", "@",
|
||||||
|
RowBox[{"{",
|
||||||
|
RowBox[{"coord", ",", "newdata"}], "}"}]}]}], ";"}],
|
||||||
|
RowBox[{"(*",
|
||||||
|
RowBox[{"or", " ", "using", " ",
|
||||||
|
RowBox[{"Thread", "[",
|
||||||
|
RowBox[{"{",
|
||||||
|
RowBox[{"coord", ",", "newdata"}], "}"}], "]"}]}],
|
||||||
|
"*)"}]}], "\[IndentingNewLine]",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"plot1", " ", "=", " ",
|
||||||
|
RowBox[{"Transpose", "@",
|
||||||
|
RowBox[{"{",
|
||||||
|
RowBox[{"coord1", ",", "newdata1"}], "}"}]}]}],
|
||||||
|
";"}], "\[IndentingNewLine]",
|
||||||
|
RowBox[{"ListPlot", "[",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"{",
|
||||||
|
RowBox[{
|
||||||
|
RowBox[{"Labeled", "[",
|
||||||
|
RowBox[{"plot", ",", "\"\<GS\>\""}], "]"}], ",",
|
||||||
|
RowBox[{"Labeled", "[",
|
||||||
|
RowBox[{"plot1", ",", "\"\<Double excitation\>\""}], "]"}]}], "}"}],
|
||||||
|
",",
|
||||||
|
RowBox[{"Joined", "\[Rule]", "True"}], ",",
|
||||||
|
RowBox[{"AxesLabel", "\[Rule]", "\"\<E (au)\>\""}]}], "]"}]}], "Input",
|
||||||
|
CellChangeTimes->{{3.813562004515737*^9, 3.813562091672614*^9}, {
|
||||||
|
3.8135624096612253`*^9, 3.8135624196572742`*^9}, {3.8135625348281937`*^9,
|
||||||
|
3.813562544977168*^9}, {3.8135626371792717`*^9, 3.813562659710936*^9}},
|
||||||
|
CellLabel->"In[81]:=",ExpressionUUID->"3c70562a-bbfd-4e81-bbed-033026d07e95"],
|
||||||
|
|
||||||
|
Cell[BoxData[
|
||||||
|
GraphicsBox[{{}, {{{}, {},
|
||||||
|
TagBox[
|
||||||
|
{RGBColor[0.368417, 0.506779, 0.709798], PointSize[
|
||||||
|
0.009166666666666668], AbsoluteThickness[1.6], LineBox[CompressedData["
|
||||||
|
|
||||||
|
1:eJwtzQFIE1EYwPGnW9PZVmeWA8HaKqaEsJFQC6L3YGxSsRpbibGya5CsKCww
|
||||||
|
HUUwE8nIYgUOKxFWsQjTBhKSyu0WJIxtlZOwjGKwHBSFGxu6UVjvvO+D4/jz
|
||||||
|
vvd7Gme77WwpQqiRfsJfnCRm0aeV07tHQo1rk8LqUXuf7vx0qG1t0tgt6+56
|
||||||
|
WhkOPXwgzA9slbw7rukPh+IxYX7hYKcnkwnzIdHLYOtFlYnxc7Cfxbw5WXtX
|
||||||
|
OwV+DjNb5y5Md0/A/Txmv+LWofw4vLeM+ZaGjqOBIHgFzDJp2c4TI+AVsVrr
|
||||||
|
WJzdHgDvD/YYpE3uUT94f7HH5zxgST0CbxXz0RfxBX4APERIyeeGjzEv7COC
|
||||||
|
rqifGV/fAr+EIGyMem73wP1Sgvazxtob1+E9CUEq96yirhM8KUGK9ubeO5fA
|
||||||
|
o32ow/f4iQu8dQS5In6f2QmejO67TuXKHOCVEeS9+v3Lkh28coIGL2fNzRbw
|
||||||
|
aOvrq3N9JvDkBCXLi4f7MXgVBBmUjgSzF7z1BLlvnqub14OnIEgdazXfrweP
|
||||||
|
tr440PZbA56Sng8PzulqwNtAfcV4YFcVeBsJQkNNUa0CPIb2vxXbGyns0/bI
|
||||||
|
Lbq3q5zoC+cH3xeWljnxfiU9v9Zl3ZPlxPdoo9TkjOQnJ3qbaEfkpkiKEz2h
|
||||||
|
M+l7lm/gCV3hWDwzD14V7URhYkcCPKE/nFzYFwNvM+1jw/qaGfCEzse32cLg
|
||||||
|
Ce1ie1RT4G2h7T1iNrwCT2hG+bI3CF417SQ/Zn/O/Qesm1Fo
|
||||||
|
"]]},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||||
|
TagBox[
|
||||||
|
{RGBColor[0.880722, 0.611041, 0.142051], PointSize[
|
||||||
|
0.009166666666666668], AbsoluteThickness[1.6], LineBox[CompressedData["
|
||||||
|
|
||||||
|
1:eJw10WtIk1EYB/B3l5w5W3MXKfBDjQTRLaSNGYaex0pL0oIRahohLQeStT6k
|
||||||
|
qzkss6gPWStqLSnT0BFSYFflLWF005Y2aO/uGwwWYeBgU4lJIaU+7x8O58vz
|
||||||
|
/z0HztbjRl0Ll6Io9f+zcq8lRiT7PYM+RYyoVxMnBVe6T5eNh4hhNT/JwGHh
|
||||||
|
pxtP/KTv/kp+kaeOqz2JpJfMTK9kjpxt2uyqTTNkzUsSu3NCON3G4HyKWKS9
|
||||||
|
p0QKBv0FoumyKfkUg/1FsvNVrOTIkgf3/SZbDCV0QwbrpUlHVtdXomC9JWKt
|
||||||
|
qqdD1az3hzivF1iiZtb7S+aZ9vO3XzLoLZPQo9YHD+dZjwLKPKuf0rLvp6Bu
|
||||||
|
rNUa7/KizwHuHYXs4xcv9rnwvr1aXZfrw3084OrdxjG9Dz0+0Jm68crnPvT4
|
||||||
|
UOOmvX3LPvTWAVxOVZgP+NHLgIFCavTdPT96AlC2Ja5VxP3oZUJxEa9oVhVA
|
||||||
|
LxOoyR2fe00B9NaDplPTL3IG0MsCSbGqZJ8giJ4Q6MiZtLw2iF427F0+GGi6
|
||||||
|
FUQvGzpmRo4Ne4LobQDzZKfjjZT9bxEYVPLFQ7oQehthTlN2tPxmCD0xfBMY
|
||||||
|
9zS42HkxJOnULgsvjL4YdH5ho7U0jP0caHxmW+g2hnFfDjjjpteVj8PoSSBv
|
||||||
|
9Ifd/z2MngSsF4s+lHIi6EmgaqLQfU4VQU8KNq2mfrA+gp4UNuVt80xdiKAn
|
||||||
|
g3Ll25MCRwQ9Gbg4c2mTi/VkYM/fPaJNsJ4cTrxoyW8WRdGTw6V0/5B4exS9
|
||||||
|
XBi629Osr4mSf2WsXnc=
|
||||||
|
"]]},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {2}}]& ]}, {
|
||||||
|
TagBox[{},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||||
|
TagBox[{},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {2}}]& ]}, {
|
||||||
|
TagBox[{},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||||
|
TagBox[{},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {
|
||||||
|
2}}]& ], {}, {}, {}}, {
|
||||||
|
TagBox[{},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {1}}]& ],
|
||||||
|
TagBox[{},
|
||||||
|
Annotation[#, {{Labeled}, Charting`Private`Tag$5343, {
|
||||||
|
2}}]& ], {}, {}, {}}}, {{{{}, {GraphicsGroupBox[{
|
||||||
|
{EdgeForm[None], FaceForm[{GrayLevel[1], Opacity[
|
||||||
|
NCache[
|
||||||
|
Rational[2, 3], 0.6666666666666666]]}],
|
||||||
|
PolygonBox[{
|
||||||
|
Offset[{20., 6.5000000000000036`}, {5.614583333333333,
|
||||||
|
0.000013036457645351752`}],
|
||||||
|
Offset[{20., -6.4999999999999964`}, {5.614583333333333,
|
||||||
|
0.000013036457645351752`}],
|
||||||
|
Offset[{1.7763568394002505`*^-15, -6.5}, {5.614583333333333,
|
||||||
|
0.000013036457645351752`}],
|
||||||
|
Offset[{-1.7763568394002505`*^-15, 6.5}, {5.614583333333333,
|
||||||
|
0.000013036457645351752`}]}]},
|
||||||
|
{RGBColor[
|
||||||
|
0.6666666666666666, 0.6666666666666666, 0.6666666666666666],
|
||||||
|
AbsoluteThickness[1.25], EdgeForm[None]}, {}, InsetBox[
|
||||||
|
StyleBox[
|
||||||
|
RotationBox["\<\"GS\"\>",
|
||||||
|
BoxRotation->0.],
|
||||||
|
StripOnInput->False,
|
||||||
|
LineOpacity->1,
|
||||||
|
FrontFaceOpacity->1,
|
||||||
|
BackFaceOpacity->1,
|
||||||
|
Opacity->1,
|
||||||
|
FontOpacity->1],
|
||||||
|
Offset[{10., 2.220446049250313*^-15}, \
|
||||||
|
{5.614583333333333, 0.000013036457645351752}],
|
||||||
|
ImageScaled[{Rational[1, 2], Rational[1, 2]}]]}],
|
||||||
|
GraphicsGroupBox[{
|
||||||
|
{EdgeForm[None], FaceForm[{GrayLevel[1], Opacity[
|
||||||
|
NCache[
|
||||||
|
Rational[2, 3], 0.6666666666666666]]}],
|
||||||
|
PolygonBox[{
|
||||||
|
Offset[{82., 6.500000000000018}, {5.614583333333333,
|
||||||
|
0.45748621543823287`}],
|
||||||
|
Offset[{82., -6.499999999999982}, {5.614583333333333,
|
||||||
|
0.45748621543823287`}],
|
||||||
|
Offset[{0., -6.5}, {5.614583333333333, 0.45748621543823287`}],
|
||||||
|
Offset[{0., 6.5}, {5.614583333333333, 0.45748621543823287`}]}]},
|
||||||
|
{RGBColor[
|
||||||
|
0.6666666666666666, 0.6666666666666666, 0.6666666666666666],
|
||||||
|
AbsoluteThickness[1.25], EdgeForm[None]}, {}, InsetBox[
|
||||||
|
StyleBox[
|
||||||
|
RotationBox["\<\"Double excitation\"\>",
|
||||||
|
BoxRotation->0.],
|
||||||
|
StripOnInput->False,
|
||||||
|
LineOpacity->1,
|
||||||
|
FrontFaceOpacity->1,
|
||||||
|
BackFaceOpacity->1,
|
||||||
|
Opacity->1,
|
||||||
|
FontOpacity->1],
|
||||||
|
Offset[{41., 9.103828801926284*^-15}, \
|
||||||
|
{5.614583333333333, 0.45748621543823287}],
|
||||||
|
ImageScaled[{Rational[1, 2], Rational[1, 2]}]]}]}}, {}}, {}}},
|
||||||
|
AspectRatio->NCache[GoldenRatio^(-1), 0.6180339887498948],
|
||||||
|
Axes->{True, True},
|
||||||
|
AxesLabel->{None,
|
||||||
|
FormBox["\"E (au)\"", TraditionalForm]},
|
||||||
|
AxesOrigin->{0, 0},
|
||||||
|
DisplayFunction->Identity,
|
||||||
|
Frame->{{False, False}, {False, False}},
|
||||||
|
FrameLabel->{{None, None}, {None, None}},
|
||||||
|
FrameTicks->{{Automatic, Automatic}, {Automatic, Automatic}},
|
||||||
|
GridLines->{None, None},
|
||||||
|
GridLinesStyle->Directive[
|
||||||
|
GrayLevel[0.5, 0.4]],
|
||||||
|
ImagePadding->{{All, 106}, {All, All}},
|
||||||
|
ImageSize->{565.78515625, Automatic},
|
||||||
|
Method->{
|
||||||
|
"OptimizePlotMarkers" -> True, "OptimizePlotMarkers" -> True,
|
||||||
|
"CoordinatesToolOptions" -> {"DisplayFunction" -> ({
|
||||||
|
Identity[
|
||||||
|
Part[#, 1]],
|
||||||
|
Identity[
|
||||||
|
Part[#, 2]]}& ), "CopiedValueFunction" -> ({
|
||||||
|
Identity[
|
||||||
|
Part[#, 1]],
|
||||||
|
Identity[
|
||||||
|
Part[#, 2]]}& )}},
|
||||||
|
PlotRange->{{0, 5.5}, {-0.13708893479999995`, 0.5042527351999999}},
|
||||||
|
PlotRangePadding->{{
|
||||||
|
Scaled[0.02],
|
||||||
|
Scaled[0.02]}, {
|
||||||
|
Scaled[0.05],
|
||||||
|
Scaled[0.08090169943749476]}},
|
||||||
|
Ticks->{Automatic, Automatic}]], "Output",
|
||||||
|
CellChangeTimes->{3.813562546563568*^9, 3.8135626287044*^9,
|
||||||
|
3.8135626606688147`*^9},
|
||||||
|
CellLabel->"Out[89]=",ExpressionUUID->"109ac234-ef8c-4a88-9641-4583311bcc56"]
|
||||||
|
}, Open ]]
|
||||||
|
},
|
||||||
|
WindowSize->{808, 694},
|
||||||
|
WindowMargins->{{Automatic, 43}, {-32, Automatic}},
|
||||||
|
FrontEndVersion->"12.1 for Mac OS X x86 (64-bit) (June 19, 2020)",
|
||||||
|
StyleDefinitions->"Default.nb",
|
||||||
|
ExpressionUUID->"aeccc792-1a1f-47bf-8369-dc8f65e73bc5"
|
||||||
|
]
|
||||||
|
(* End of Notebook Content *)
|
||||||
|
|
||||||
|
(* Internal cache information *)
|
||||||
|
(*CellTagsOutline
|
||||||
|
CellTagsIndex->{}
|
||||||
|
*)
|
||||||
|
(*CellTagsIndex
|
||||||
|
CellTagsIndex->{}
|
||||||
|
*)
|
||||||
|
(*NotebookFileOutline
|
||||||
|
Notebook[{
|
||||||
|
Cell[558, 20, 374, 8, 44, "Input",ExpressionUUID->"b9f5e422-04ae-445d-8113-1a0b25cba479"],
|
||||||
|
Cell[CellGroupData[{
|
||||||
|
Cell[957, 32, 2362, 68, 338, "Input",ExpressionUUID->"3c70562a-bbfd-4e81-bbed-033026d07e95"],
|
||||||
|
Cell[3322, 102, 6287, 142, 313, "Output",ExpressionUUID->"109ac234-ef8c-4a88-9641-4583311bcc56"]
|
||||||
|
}, Open ]]
|
||||||
|
}
|
||||||
|
]
|
||||||
|
*)
|
||||||
|
|
||||||
|
(* End of internal cache information *)
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user