diff --git a/src/raman.cpp b/src/raman.cpp index ce055b6..91c05e4 100644 --- a/src/raman.cpp +++ b/src/raman.cpp @@ -83,14 +83,14 @@ namespace ufo auto ratio = config.MaxDisplacement / atom_movement.rowwise().norm().maxCoeff(); atom_movement *= ratio; // 输出 - auto path = "{}/{}/{}"_f(config.OutputPoscarDirectory, i_of_qpoint, i_of_mode); - std::filesystem::create_directories(path); - std::ofstream("{}/POSCAR"_f(path)) << generate_poscar - ( - cell.Cell, - cell.AtomPosition + atom_movement * cell.Cell.inverse(), - cell.AtomType - ); + for (auto direction : {1, -1}) + { + auto path = "{}/{}/{}/{}"_f + (config.OutputPoscarDirectory, i_of_qpoint, i_of_mode, direction > 0 ? "+" : "-"); + std::filesystem::create_directories(path); + std::ofstream("{}/POSCAR"_f(path)) << generate_poscar + (cell.Cell, cell.AtomPosition + atom_movement * cell.Cell.inverse() * direction, cell.AtomType); + } output.ModeRatio[{i_of_qpoint, i_of_mode}] = ratio; log.debug("Write mode {} {} {}"_f(i_of_qpoint, i_of_mode, atom_movement.rowwise().norm().eval())); } @@ -140,7 +140,12 @@ namespace ufo } else for (auto entry : std::filesystem::directory_iterator(path)) if (entry.is_directory()) { - std::cout << "{}{}:\n"_f(std::string(indent * 2, ' '), entry.path().filename()); + std::cout << "{}{}:\n"_f + ( + std::string(indent * 2, ' '), + (std::set{"+"s, "-"s}.contains(entry.path().filename())) + ? "\"{}\""_f(entry.path().filename()) : entry.path().filename().string() + ); self(indent + 1, entry.path()); } }; @@ -152,7 +157,7 @@ namespace ufo struct Config { Eigen::Matrix3d OriginalSusceptibility; - std::map> Susceptibility; + std::map>> Susceptibility; std::array Polarization; std::string InputDataFile; std::string RamanInputDataFile; @@ -173,7 +178,8 @@ namespace ufo { auto&& [i_of_qpoint, i_of_mode] = i; auto&& _ = cell.Qpoint[i_of_qpoint].Mode[i_of_mode]; - Eigen::Matrix3d raman_tensor = (config.Susceptibility[i_of_qpoint][i_of_mode] - config.OriginalSusceptibility) + auto&& susceptibility = config.Susceptibility[i_of_qpoint][i_of_mode]; + Eigen::Matrix3d raman_tensor = (susceptibility["+"] - susceptibility["-"]) / 2 / ratio / raman_input.MaxDisplacement; _.RamanTensor = raman_tensor | biu::fromEigen; _.WeightOnRaman = config.Polarization[0].transpose() * raman_tensor * config.Polarization[1]; diff --git a/test/raman-apply-contribution/config.yaml b/test/raman-apply-contribution/config.yaml index 0c22cdf..0959f9d 100644 --- a/test/raman-apply-contribution/config.yaml +++ b/test/raman-apply-contribution/config.yaml @@ -5,101 +5,221 @@ OriginalSusceptibility: Susceptibility: 0: 0: - - [ 7.006379, -5e-06, -2e-06 ] - - [ -1.6e-05, 7.002547, -3e-05 ] - - [ -1.1e-05, -6e-06, 7.303627 ] + "+": + - [ 7.006379, -5e-06, -2e-06 ] + - [ -1.6e-05, 7.002547, -3e-05 ] + - [ -1.1e-05, -6e-06, 7.303627 ] + "-": + - [ 7.006463, 4e-06, -4.5e-05 ] + - [ 1e-06, 7.002729, -1.7e-05 ] + - [ -4.9e-05, 6e-06, 7.303617 ] 1: - - [ 7.006331, 7e-06, 1.6e-05 ] - - [ 2e-06, 7.002539, -1.9e-05 ] - - [ 1.7e-05, -3e-06, 7.303612 ] + "+": + - [ 7.006331, 7e-06, 1.6e-05 ] + - [ 2e-06, 7.002539, -1.9e-05 ] + - [ 1.7e-05, -3e-06, 7.303612 ] + "-": + - [ 7.006366, -8e-06, 1.5e-05 ] + - [ -1.1e-05, 7.002548, -8e-06 ] + - [ 1.3e-05, 1.1e-05, 7.303606 ] 10: - - [ 7.00768, 0.004054, 1e-06 ] - - [ 0.004046, 7.003291, -4e-05 ] - - [ -1e-06, -1.7e-05, 7.305554 ] + "+": + - [ 7.00768, 0.004054, 1e-06 ] + - [ 0.004046, 7.003291, -4e-05 ] + - [ -1e-06, -1.7e-05, 7.305554 ] + "-": + - [ 7.007955, -0.004016, -1e-06 ] + - [ -0.004015, 7.003451, -9e-06 ] + - [ -4e-06, 7e-06, 7.305848 ] 107: - - [ 7.007532, -4.7e-05, -6e-06 ] - - [ -4.8e-05, 7.003828, -9e-06 ] - - [ -4e-06, 4e-06, 7.307759 ] + "+": + - [ 7.007532, -4.7e-05, -6e-06 ] + - [ -4.8e-05, 7.003828, -9e-06 ] + - [ -4e-06, 4e-06, 7.307759 ] + "-": + - [ 7.0076, -5e-06, -1.2e-05 ] + - [ -5e-06, 7.003875, -8e-06 ] + - [ -1e-05, 2e-06, 7.307945 ] 115: - - [ 7.007683, 5e-06, -5.3e-05 ] - - [ -0, 7.003913, 5e-06 ] - - [ -4e-05, 2.8e-05, 7.307388 ] + "+": + - [ 7.007683, 5e-06, -5.3e-05 ] + - [ -0, 7.003913, 5e-06 ] + - [ -4e-05, 2.8e-05, 7.307388 ] + "-": + - [ 7.007917, 5e-06, -3e-06 ] + - [ 4e-06, 7.004128, -3e-06 ] + - [ -2e-06, 1.1e-05, 7.307671 ] 15: - - [ 7.010948, -8.3e-05, -0.007718 ] - - [ -8e-05, 7.004814, -3.4e-05 ] - - [ -0.00772, -1.5e-05, 7.3101 ] + "+": + - [ 7.010948, -8.3e-05, -0.007718 ] + - [ -8e-05, 7.004814, -3.4e-05 ] + - [ -0.00772, -1.5e-05, 7.3101 ] + "-": + - [ 7.011174, 3e-06, 0.00773 ] + - [ -5e-06, 7.005176, -7e-06 ] + - [ 0.007728, 1e-05, 7.3104 ] 16: - - [ 7.008787, 7.2e-05, -1.8e-05 ] - - [ 7.4e-05, 7.007313, 0.007694 ] - - [ -2.4e-05, 0.007696, 7.310191 ] + "+": + - [ 7.008787, 7.2e-05, -1.8e-05 ] + - [ 7.4e-05, 7.007313, 0.007694 ] + - [ -2.4e-05, 0.007696, 7.310191 ] + "-": + - [ 7.008947, -1.3e-05, -7e-06 ] + - [ -2.1e-05, 7.007438, -0.007742 ] + - [ -7e-06, -0.007727, 7.310434 ] 185: - - [ 7.018886, 1.8e-05, -5e-05 ] - - [ 2.7e-05, 7.015141, -3e-05 ] - - [ -5e-05, -1.7e-05, 7.307471 ] + "+": + - [ 7.018886, 1.8e-05, -5e-05 ] + - [ 2.7e-05, 7.015141, -3e-05 ] + - [ -5e-05, -1.7e-05, 7.307471 ] + "-": + - [ 7.003657, 1e-06, 9e-06 ] + - [ -1e-06, 6.999828, -1.4e-05 ] + - [ 1e-05, 5e-06, 7.326057 ] 2: - - [ 7.006421, -8e-06, -4e-05 ] - - [ -1.5e-05, 7.002682, -6.7e-05 ] - - [ -3.9e-05, -4.5e-05, 7.303477 ] + "+": + - [ 7.006421, -8e-06, -4e-05 ] + - [ -1.5e-05, 7.002682, -6.7e-05 ] + - [ -3.9e-05, -4.5e-05, 7.303477 ] + "-": + - [ 7.00633, 2.4e-05, -7.4e-05 ] + - [ 2.2e-05, 7.00253, -9.1e-05 ] + - [ -7.7e-05, -7.2e-05, 7.303417 ] 251: - - [ 7.008862, 4.9e-05, -8.8e-05 ] - - [ 4.8e-05, 7.011172, -0.00086 ] - - [ -7.8e-05, -0.000845, 7.305162 ] + "+": + - [ 7.008862, 4.9e-05, -8.8e-05 ] + - [ 4.8e-05, 7.011172, -0.00086 ] + - [ -7.8e-05, -0.000845, 7.305162 ] + "-": + - [ 7.009107, -5e-06, -2e-06 ] + - [ -8e-06, 7.011587, 0.000791 ] + - [ 3e-06, 0.000809, 7.305493 ] 252: - - [ 7.015066, -4.3e-05, -0.000838 ] - - [ -4.5e-05, 7.005147, -2.9e-05 ] - - [ -0.000841, -9e-06, 7.305197 ] + "+": + - [ 7.015066, -4.3e-05, -0.000838 ] + - [ -4.5e-05, 7.005147, -2.9e-05 ] + - [ -0.000841, -9e-06, 7.305197 ] + "-": + - [ 7.015285, -4e-06, 0.000833 ] + - [ -2e-06, 7.005368, -4e-06 ] + - [ 0.000824, 1.2e-05, 7.305474 ] 281: - - [ 6.981143, 1.4e-05, -5.8e-05 ] - - [ 1.1e-05, 7.038724, 4.3e-05 ] - - [ -5.7e-05, 5.9e-05, 7.306158 ] + "+": + - [ 6.981143, 1.4e-05, -5.8e-05 ] + - [ 1.1e-05, 7.038724, 4.3e-05 ] + - [ -5.7e-05, 5.9e-05, 7.306158 ] + "-": + - [ 7.037206, 2e-06, 0 ] + - [ 3e-06, 6.983191, -1e-05 ] + - [ 2e-06, 0, 7.306576 ] 282: - - [ 7.014582, -0.027613, 1.6e-05 ] - - [ -0.027632, 7.005279, -7.1e-05 ] - - [ 4e-06, -6.7e-05, 7.306158 ] + "+": + - [ 7.014582, -0.027613, 1.6e-05 ] + - [ -0.027632, 7.005279, -7.1e-05 ] + - [ 4e-06, -6.7e-05, 7.306158 ] + "-": + - [ 7.014711, 0.027632, -2e-06 ] + - [ 0.027633, 7.005478, -1.1e-05 ] + - [ -3e-06, 4e-06, 7.306578 ] 287: - - [ 7.032791, 2.6e-05, -4.1e-05 ] - - [ 3.2e-05, 7.028882, -1.7e-05 ] - - [ -3.6e-05, -2e-06, 7.250185 ] + "+": + - [ 7.032791, 2.6e-05, -4.1e-05 ] + - [ 3.2e-05, 7.028882, -1.7e-05 ] + - [ -3.6e-05, -2e-06, 7.250185 ] + "-": + - [ 6.985897, -3e-06, 4e-06 ] + - [ 5e-06, 6.982421, -1.4e-05 ] + - [ 2e-06, -3e-06, 7.382705 ] 292: - - [ 7.007262, 1.3e-05, 1.3e-05 ] - - [ 9e-06, 7.013971, -5.9e-05 ] - - [ 7e-06, -4.6e-05, 7.305084 ] + "+": + - [ 7.007262, 1.3e-05, 1.3e-05 ] + - [ 9e-06, 7.013971, -5.9e-05 ] + - [ 7e-06, -4.6e-05, 7.305084 ] + "-": + - [ 7.011688, 0, 2e-06 ] + - [ -2e-06, 7.009318, -7e-06 ] + - [ 4e-06, 9e-06, 7.306455 ] 293: - - [ 7.015281, 0.002384, -0 ] - - [ 0.002373, 7.005685, -4.4e-05 ] - - [ -4e-06, -2.8e-05, 7.3058 ] + "+": + - [ 7.015281, 0.002384, -0 ] + - [ 0.002373, 7.005685, -4.4e-05 ] + - [ -4e-06, -2.8e-05, 7.3058 ] + "-": + - [ 7.015423, -0.002375, -9e-06 ] + - [ -0.00237, 7.005799, -7e-06 ] + - [ -8e-06, 1.1e-05, 7.305927 ] 311: - - [ 7.017108, 0.000122, -0.023832 ] - - [ 0.00013, 7.006382, -5.6e-05 ] - - [ -0.02384, -3.4e-05, 7.306937 ] + "+": + - [ 7.017108, 0.000122, -0.023832 ] + - [ 0.00013, 7.006382, -5.6e-05 ] + - [ -0.02384, -3.4e-05, 7.306937 ] + "-": + - [ 7.017506, 5e-06, 0.023741 ] + - [ -6e-06, 7.006811, -2e-06 ] + - [ 0.023733, 1.6e-05, 7.307537 ] 312: - - [ 7.010335, 7.8e-05, -4.6e-05 ] - - [ 8.4e-05, 7.013598, 0.023664 ] - - [ -4.1e-05, 0.023683, 7.307236 ] + "+": + - [ 7.010335, 7.8e-05, -4.6e-05 ] + - [ 8.4e-05, 7.013598, 0.023664 ] + - [ -4.1e-05, 0.023683, 7.307236 ] + "-": + - [ 7.010567, -1e-06, -3e-06 ] + - [ -9e-06, 7.013715, -0.023726 ] + - [ -4e-06, -0.023709, 7.307591 ] 327: - - [ 7.008517, 2.9e-05, -1.6e-05 ] - - [ 2.5e-05, 7.004613, -9.3e-05 ] - - [ -1.8e-05, -7.1e-05, 7.324773 ] + "+": + - [ 7.008517, 2.9e-05, -1.6e-05 ] + - [ 2.5e-05, 7.004613, -9.3e-05 ] + - [ -1.8e-05, -7.1e-05, 7.324773 ] + "-": + - [ 7.012664, -1e-05, 1e-06 ] + - [ -8e-06, 7.008951, -1.2e-05 ] + - [ 5e-06, 7e-06, 7.306262 ] 378: - - [ 7.012128, 1e-05, 1.8e-05 ] - - [ 1e-06, 7.008401, -1e-05 ] - - [ 1.3e-05, -1e-06, 7.322152 ] + "+": + - [ 7.012128, 1e-05, 1.8e-05 ] + - [ 1e-06, 7.008401, -1e-05 ] + - [ 1.3e-05, -1e-06, 7.322152 ] + "-": + - [ 7.012153, 1e-06, -1.3e-05 ] + - [ 9e-06, 7.008396, -1.4e-05 ] + - [ -1.9e-05, 3e-06, 7.322317 ] 379: - - [ 7.010873, -5.9e-05, -3.8e-05 ] - - [ -7.8e-05, 7.007166, -3.6e-05 ] - - [ -4.3e-05, -2.5e-05, 7.319279 ] + "+": + - [ 7.010873, -5.9e-05, -3.8e-05 ] + - [ -7.8e-05, 7.007166, -3.6e-05 ] + - [ -4.3e-05, -2.5e-05, 7.319279 ] + "-": + - [ 7.011186, -5e-06, -1.4e-05 ] + - [ 6e-06, 7.007443, -1e-06 ] + - [ -1.9e-05, 1.4e-05, 7.319705 ] 5: - - [ 7.007563, -0.001516, 5e-06 ] - - [ -0.001515, 7.00316, -5.5e-05 ] - - [ 0, -2.9e-05, 7.305665 ] + "+": + - [ 7.007563, -0.001516, 5e-06 ] + - [ -0.001515, 7.00316, -5.5e-05 ] + - [ 0, -2.9e-05, 7.305665 ] + "-": + - [ 7.007833, 0.001555, -9e-06 ] + - [ 0.001554, 7.003468, -1.1e-05 ] + - [ -1.2e-05, 1e-05, 7.306111 ] 6: - - [ 7.005528, 1.8e-05, 4.1e-05 ] - - [ 1.2e-05, 7.005511, -3.7e-05 ] - - [ 3.7e-05, -1.5e-05, 7.30606 ] + "+": + - [ 7.005528, 1.8e-05, 4.1e-05 ] + - [ 1.2e-05, 7.005511, -3.7e-05 ] + - [ 3.7e-05, -1.5e-05, 7.30606 ] + "-": + - [ 7.008811, -2e-06, 4e-06 ] + - [ -5e-06, 7.002567, -3e-06 ] + - [ 7e-06, 1.7e-05, 7.306146 ] 9: - - [ 7.011048, 8e-05, -2.7e-05 ] - - [ 8.6e-05, 7.000001, 6e-06 ] - - [ -2.6e-05, 4.1e-05, 7.30555 ] + "+": + - [ 7.011048, 8e-05, -2.7e-05 ] + - [ 8.6e-05, 7.000001, 6e-06 ] + - [ -2.6e-05, 4.1e-05, 7.30555 ] + "-": + - [ 7.003087, -6e-06, 3e-06 ] + - [ -3e-06, 7.008199, -1e-06 ] + - [ 5e-06, 1.8e-05, 7.305867 ] origin: - [ 7.006328, -3.3e-05, -2e-06 ] - [ -3.4e-05, 7.002539, -2.4e-05 ] diff --git a/test/raman-extract/0/0/OUTCAR b/test/raman-extract/0/0/+/OUTCAR similarity index 100% rename from test/raman-extract/0/0/OUTCAR rename to test/raman-extract/0/0/+/OUTCAR diff --git a/test/raman-extract/0/0/-/OUTCAR b/test/raman-extract/0/0/-/OUTCAR new file mode 100644 index 0000000..8f66cb2 --- /dev/null +++ b/test/raman-extract/0/0/-/OUTCAR @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2bb6aed43ed4607b5003b0457737e60ca178b5f407b4eb56ded5858ae1564764 +size 446433 diff --git a/test/raman-extract/0/1/OUTCAR b/test/raman-extract/0/1/+/OUTCAR similarity index 100% rename from test/raman-extract/0/1/OUTCAR rename to test/raman-extract/0/1/+/OUTCAR diff --git a/test/raman-extract/0/1/-/OUTCAR b/test/raman-extract/0/1/-/OUTCAR new file mode 100644 index 0000000..733ad24 --- /dev/null +++ b/test/raman-extract/0/1/-/OUTCAR @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8f01ab1787aa96d4e5056ab51d7c8338b529ce042c6c7b362d413101ee690a2 +size 438525 diff --git a/test/raman-extract/0/10/OUTCAR b/test/raman-extract/0/10/+/OUTCAR similarity index 100% rename from test/raman-extract/0/10/OUTCAR rename to test/raman-extract/0/10/+/OUTCAR diff --git a/test/raman-extract/0/10/-/OUTCAR b/test/raman-extract/0/10/-/OUTCAR new file mode 100644 index 0000000..bad2675 --- /dev/null +++ b/test/raman-extract/0/10/-/OUTCAR @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b8634633ed95a5ad0f302ee7dc5e66fef66744f449507d7021b72ed8c80536c +size 462878 diff --git a/test/raman-extract/0/107/OUTCAR b/test/raman-extract/0/107/+/OUTCAR similarity index 100% rename from test/raman-extract/0/107/OUTCAR rename to test/raman-extract/0/107/+/OUTCAR diff --git a/test/raman-extract/0/107/-/OUTCAR b/test/raman-extract/0/107/-/OUTCAR new file mode 100644 index 0000000..7f137a6 --- /dev/null +++ b/test/raman-extract/0/107/-/OUTCAR @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d022e1f4ba9f656944a45501155d0c3b502f19084c4dfa6205935749eb7617e8 +size 467576 diff --git a/test/raman-extract/0/115/OUTCAR b/test/raman-extract/0/115/+/OUTCAR similarity index 100% rename from test/raman-extract/0/115/OUTCAR rename to test/raman-extract/0/115/+/OUTCAR diff --git a/test/raman-extract/0/115/-/OUTCAR b/test/raman-extract/0/115/-/OUTCAR new file mode 100644 index 0000000..ff03576 --- /dev/null +++ b/test/raman-extract/0/115/-/OUTCAR @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b670f84cf788e47f5d1d9c14f3fab6df7acff4f5673bbb0dcdb13400bc6d3c0 +size 456878 diff --git a/test/raman-extract/0/15/OUTCAR b/test/raman-extract/0/15/+/OUTCAR similarity index 100% rename from test/raman-extract/0/15/OUTCAR rename to 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