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修正一个插值时的错误

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添加更多测试
This commit is contained in:
陈浩南 2023-10-06 15:53:09 +08:00
parent 3178d8acc3
commit 81f9b732ad
7 changed files with 63 additions and 5 deletions
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6
.gitignore vendored
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@ -7,4 +7,8 @@ out.yaml
.cache
build/
test/*
!test/14.2.2.unfold.yaml
!test/14.2.2.4.unfold.yaml
!test/14.2.2.5.unfold.yaml
!test/14.2.2.5.plot.yaml
!test/14.2.4.4.unfold.yaml
!test/14.2.4.4.plot.yaml

2
src/plot.cpp
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@ -179,7 +179,7 @@ namespace ufo
values.push_back(blend
(
std::prev(it)->second.get(), it->second.get(),
(current_distance - std::prev(it)->first) / (it->first - std::prev(it)->first),
(it->first - current_distance) / (it->first - std::prev(it)->first),
resolution.second, range)
);
}

6
test/14.2.2.unfold.yaml → test/14.2.2.4.unfold.yaml
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@ -7,6 +7,6 @@ PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.4/band.yaml", Format: "yaml" }
QPointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.4/band.yaml", Format: "yaml" }
QPointDataOutputFile:
- { FileName: "test/14.2.2.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.2.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.2.result.zpp", Format: "zpp" }
- { FileName: "test/14.2.2.4.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.2.4.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.2.4.result.zpp", Format: "zpp" }

14
test/14.2.2.5.plot.yaml Normal file
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@ -0,0 +1,14 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SourceFilename: ./test/14.2.2.5.result.zpp
Figures:
- Qpoints:
- - [ 0, 0, 0 ]
- [ 0.5, 0, 0 ]
- [ 0.3333333, 0.3333333, 0 ]
- [ 0, 0, 0 ]
Resolution: [ 1024, 400 ]
Range: [ -5, 35 ]
Filename: ./test/14.2.2.5.png

12
test/14.2.2.5.unfold.yaml Normal file
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@ -0,0 +1,12 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SuperCellMultiplier: [ 3, 1, 1 ]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.5/band.yaml", Format: "yaml" }
QPointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.5/band.yaml", Format: "yaml" }
QPointDataOutputFile:
- { FileName: "test/14.2.2.5.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.2.5.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.2.5.result.zpp", Format: "zpp" }

14
test/14.2.4.4.plot.yaml Normal file
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@ -0,0 +1,14 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SourceFilename: ./test/14.2.4.4.result.zpp
Figures:
- Qpoints:
- - [ 0, 0, 0 ]
- [ 0.5, 0, 0 ]
- [ 0.3333333, 0.3333333, 0 ]
- [ 0, 0, 0 ]
Resolution: [ 1024, 400 ]
Range: [ -5, 35 ]
Filename: ./test/14.2.4.4.png

14
test/14.2.4.4.unfold.yaml Normal file
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@ -0,0 +1,14 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SuperCellMultiplier: [ 2, 2, 1 ]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile:
FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.4/14.2.4.4/phonopy.yaml"
Format: "yaml"
QPointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.4/14.2.4.4/band.hdf5", Format: "hdf5" }
QPointDataOutputFile:
- { FileName: "test/14.2.4.4.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.4.4.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.4.4.result.zpp", Format: "zpp" }