mirror of https://github.com/phonopy/phono3py.git
Merge branch 'develop' into test-fortran-wrapper
This commit is contained in:
Atsushi Togo
GitHub
commit
a2d9850df1
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@ -31,7 +31,7 @@ repos:
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- id: pydocstyle
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- repo: https://github.com/pycqa/isort
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rev: 5.11.4
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rev: 5.12.0
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hooks:
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- id: isort
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name: isort (python)
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@ -58,7 +58,7 @@ repos:
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stages: [manual]
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- repo: https://github.com/cheshirekow/cmake-format-precommit
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rev: v0.6.10
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rev: v0.6.13
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hooks:
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- id: cmake-format
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- id: cmake-lint
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@ -977,30 +977,119 @@ TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite_force_SNF) {
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}
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/**
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* @brief gridsys_get_triplets_at_q by wurtzite rotations with and without
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* @brief gridsys_get_BZ_triplets_at_q by wurtzite rotations with and without
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* force_SNF (i.e., transformed or not transformed rotations)
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* @details Four patterns, is_time_reversal x swappable, are tested.
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* The lattices generated with and without force_SNF are the same.
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* Therefore numbers of unique triplets should agree, which is this test.
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*/
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TEST(test_gridsys, test_gridsys_get_bz_triplets_at_q_wurtzite_force_SNF) {
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long ref_triplets[8][45][3] = {
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 91}, {1, 7, 90},
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{1, 10, 87}, {1, 12, 85}, {1, 13, 84}, {1, 14, 83}, {1, 18, 79},
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{1, 19, 77}, {1, 23, 74}, {1, 31, 66}, {1, 32, 65}, {1, 33, 64},
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{1, 36, 60}, {1, 38, 59}, {1, 41, 56}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 91}, {1, 7, 90},
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{1, 8, 88}, {1, 10, 87}, {1, 11, 86}, {1, 12, 85}, {1, 13, 84},
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{1, 14, 83}, {1, 15, 81}, {1, 17, 80}, {1, 18, 79}, {1, 19, 77},
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{1, 23, 74}, {1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63},
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{1, 35, 62}, {1, 36, 60}, {1, 38, 59}, {1, 41, 56}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
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{1, 5, 91}, {1, 7, 90}, {1, 8, 88}, {1, 10, 87}, {1, 11, 86},
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{1, 12, 85}, {1, 13, 84}, {1, 14, 83}, {1, 15, 81}, {1, 17, 80},
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{1, 18, 79}, {1, 19, 77}, {1, 21, 76}, {1, 22, 75}, {1, 23, 74},
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{1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63}, {1, 35, 62},
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{1, 36, 60}, {1, 38, 59}, {1, 39, 57}, {1, 41, 56}, {1, 42, 55},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
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{1, 5, 91}, {1, 7, 90}, {1, 8, 88}, {1, 10, 87}, {1, 11, 86},
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{1, 12, 85}, {1, 13, 84}, {1, 14, 83}, {1, 15, 81}, {1, 17, 80},
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{1, 18, 79}, {1, 19, 77}, {1, 21, 76}, {1, 22, 75}, {1, 23, 74},
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{1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63}, {1, 35, 62},
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{1, 36, 60}, {1, 38, 59}, {1, 39, 57}, {1, 41, 56}, {1, 42, 55},
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{1, 43, 54}, {1, 44, 53}, {1, 45, 52}, {1, 46, 50}, {1, 48, 49},
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{1, 62, 35}, {1, 63, 34}, {1, 64, 33}, {1, 65, 32}, {1, 66, 31},
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{1, 67, 29}, {1, 69, 28}, {1, 70, 26}, {1, 72, 25}, {1, 73, 24}},
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 30}, {1, 6, 28},
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{1, 10, 25}, {1, 11, 23}, {1, 13, 21}, {1, 16, 19}, {1, 31, 66},
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{1, 32, 65}, {1, 33, 64}, {1, 36, 92}, {1, 37, 90}, {1, 41, 87},
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{1, 42, 85}, {1, 44, 83}, {1, 47, 81}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 30}, {1, 6, 28},
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{1, 10, 25}, {1, 11, 23}, {1, 13, 21}, {1, 16, 19}, {1, 31, 66},
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{1, 32, 65}, {1, 33, 64}, {1, 34, 63}, {1, 35, 62}, {1, 36, 92},
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{1, 37, 90}, {1, 39, 89}, {1, 40, 88}, {1, 41, 87}, {1, 42, 85},
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{1, 44, 83}, {1, 46, 82}, {1, 47, 81}, {1, 48, 80}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
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{1, 5, 30}, {1, 6, 28}, {1, 8, 27}, {1, 9, 26}, {1, 10, 25},
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{1, 11, 23}, {1, 13, 21}, {1, 15, 20}, {1, 16, 19}, {1, 17, 18},
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{1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63}, {1, 35, 62},
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{1, 36, 92}, {1, 37, 90}, {1, 39, 89}, {1, 40, 88}, {1, 41, 87},
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{1, 42, 85}, {1, 44, 83}, {1, 46, 82}, {1, 47, 81}, {1, 48, 80},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
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{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
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{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
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{1, 5, 30}, {1, 6, 28}, {1, 8, 27}, {1, 9, 26}, {1, 10, 25},
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{1, 11, 23}, {1, 13, 21}, {1, 15, 20}, {1, 16, 19}, {1, 17, 18},
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{1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63}, {1, 35, 62},
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{1, 36, 92}, {1, 37, 90}, {1, 39, 89}, {1, 40, 88}, {1, 41, 87},
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{1, 42, 85}, {1, 44, 83}, {1, 46, 82}, {1, 47, 81}, {1, 48, 80},
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{1, 62, 35}, {1, 63, 34}, {1, 64, 33}, {1, 65, 32}, {1, 66, 31},
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{1, 67, 61}, {1, 68, 59}, {1, 70, 58}, {1, 71, 57}, {1, 72, 56},
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{1, 73, 54}, {1, 75, 52}, {1, 77, 51}, {1, 78, 50}, {1, 79, 49}}};
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long ref_ir_weights[8][45] = {
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{2, 2, 1, 8, 4, 8, 4, 8, 8, 4, 4, 2, 4, 4, 2, 4, 2, 4, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{2, 2, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 4, 2,
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4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2,
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2, 2, 2, 2, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1,
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1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2},
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{2, 2, 1, 4, 4, 2, 4, 2, 4, 4, 4, 2, 8, 8, 4, 8, 4, 8, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{2, 2, 1, 4, 4, 2, 4, 2, 4, 2, 2, 2, 2, 2, 4, 4, 4, 4, 4, 4, 4, 4, 4,
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4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 4, 4, 4,
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4, 4, 4, 4, 4, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 2, 2,
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2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2}};
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long ref_num_triplets[8] = {18, 24, 30, 45, 18, 24, 30, 45};
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long D_diag[2][3] = {{1, 5, 15}, {5, 5, 3}};
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long PS[3] = {0, 0, 0};
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long Q[2][3][3] = {{{-1, 0, -6}, {0, -1, 0}, {-1, 0, -5}},
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}};
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double rec_lattice[3][3] = {{0.3214400514304082, 0.0, 0.0},
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{0.1855835002216734, 0.3711670004433468, 0.0},
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{0.0, 0.0, 0.20088388911209323}};
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{0.18558350022167336, 0.37116700044334666, 0.0},
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{0.0, 0.0, 0.20088388911209318}};
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long grid_point = 1;
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long map_triplets[75], map_q[75];
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long i, j, k, ll, num_triplets_1, num_triplets_2, bz_size;
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long ref_unique_elems[4][2] = {{18, 30}, {24, 45}, {30, 30}, {45, 45}};
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long i, j, k, ll, count, num_triplets_1, num_triplets_2, bz_size;
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long is_time_reversal[2] = {1, 0};
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long swappable[2] = {1, 0};
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long rec_rotations[2][12][3][3];
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long triplets[75][3];
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long bz_grid_addresses[108][3];
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long bz_map[75];
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long bz_map[76];
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long bzg2grg[108];
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for (i = 0; i < 2; i++) {
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@ -1021,10 +1110,16 @@ TEST(test_gridsys, test_gridsys_get_bz_triplets_at_q_wurtzite_force_SNF) {
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}
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}
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count = 0;
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for (i = 0; i < 2; i++) { // force_SNF True or False
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bz_size =
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gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg,
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D_diag[i], Q[i], PS, rec_lattice, 2);
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ASSERT_EQ(93, bz_size);
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// for (ll = 0; ll < 93; ll++) {
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// printf("[%ld, %ld, %ld]\n", bz_grid_addresses[ll][0],
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// bz_grid_addresses[ll][1], bz_grid_addresses[ll][2]);
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// }
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for (j = 0; j < 2; j++) { // swappable
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for (k = 0; k < 2; k++) { // is_time_reversal
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num_triplets_1 = gridsys_get_triplets_at_q(
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@ -1034,6 +1129,19 @@ TEST(test_gridsys, test_gridsys_get_bz_triplets_at_q_wurtzite_force_SNF) {
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triplets, grid_point, bz_grid_addresses, bz_map,
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map_triplets, 75, D_diag[i], Q[i], 2);
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ASSERT_EQ(num_triplets_1, num_triplets_2);
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ASSERT_EQ(num_triplets_1, ref_num_triplets[count]);
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for (ll = 0; ll < num_triplets_2; ll++) {
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// printf("%ld %ld %ld %ld [%ld %ld %ld] [%ld %ld %ld]\n",
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// i,
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// j, k, ll, ref_triplets[count][ll][0],
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// ref_triplets[count][ll][1],
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// ref_triplets[count][ll][2], triplets[ll][0],
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// triplets[ll][1], triplets[ll][2]);
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ASSERT_EQ(ref_triplets[count][ll][0], triplets[ll][0]);
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ASSERT_EQ(ref_triplets[count][ll][1], triplets[ll][1]);
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ASSERT_EQ(ref_triplets[count][ll][2], triplets[ll][2]);
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}
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count++;
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}
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}
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}
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@ -843,11 +843,11 @@ def test_get_triplets_reciprocal_mesh_at_q_wurtzite_force(
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is_time_reversal=False,
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)
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for r in bzgrid.rotations:
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print("{")
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for v in r:
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print("{%d, %d, %d}," % tuple(v))
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print("},")
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# for r in bzgrid.rotations:
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# print("{")
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# for v in r:
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# print("{%d, %d, %d}," % tuple(v))
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# print("},")
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ref_unique_elems = [[18, 30], [24, 45], [30, 30], [45, 45]]
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@ -1315,6 +1315,8 @@ def test_get_BZ_triplets_at_q(aln_cell: PhonopyAtoms, params):
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force_SNF=params[0],
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is_time_reversal=False,
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)
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# print(bzgrid.D_diag)
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# print(bzgrid.addresses)
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map_triplets, map_q = _get_triplets_reciprocal_mesh_at_q(
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grid_point,
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bzgrid.D_diag,
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@ -1324,25 +1326,14 @@ def test_get_BZ_triplets_at_q(aln_cell: PhonopyAtoms, params):
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)
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triplets, ir_weights = _get_BZ_triplets_at_q(grid_point, bzgrid, map_triplets)
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for tp in triplets:
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print("{%d, %d, %d}," % tuple(tp))
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# print(",".join(["%d" % x for x in ir_weights]))
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triplets_with_zeros = np.zeros((45, 3), dtype=int)
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triplets_with_zeros[: len(triplets)] = triplets
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ir_weights_with_zeros = np.zeros(45, dtype=int)
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ir_weights_with_zeros[: len(ir_weights)] = ir_weights
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# for tp in triplets_with_zeros:
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# print("{%d, %d, %d}," % tuple(tp))
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# print(",".join(["%d" % x for x in ir_weights_with_zeros]))
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# print(len(triplets))
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np.testing.assert_equal(ref_triplets[params[3]], triplets)
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np.testing.assert_equal(ref_ir_weights[params[3]], ir_weights)
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print(np.linalg.inv(ph.primitive.cell).tolist())
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def test_test(aln_cell: PhonopyAtoms):
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mesh = 13
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ph = Phonopy(aln_cell, supercell_matrix=[1, 1, 1], primitive_matrix="auto")
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bzgrid = BZGrid(
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mesh,
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lattice=ph.primitive.cell,
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symmetry_dataset=ph.primitive_symmetry.dataset,
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use_grg=True,
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force_SNF=True,
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is_time_reversal=False,
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)
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print(np.linalg.inv(ph.primitive.cell))
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print(bzgrid.D_diag)
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print(bzgrid.Q)
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# print(bzgrid._reciprocal_lattice.tolist())
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