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fix raman

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陈浩南
2025-10-10 16:29:16 +08:00
parent 745353d089
commit 2ddfca800a
1 changed files with 11 additions and 7 deletions
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18
src/raman.cpp
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@@ -77,11 +77,16 @@ namespace ufo
for (auto i_of_mode : config.SelectedModes[i_of_qpoint]) for (auto i_of_mode : config.SelectedModes[i_of_qpoint])
{ {
// 假定虚部总是为零 // 假定虚部总是为零
auto atom_movement = cell.Qpoint[i_of_qpoint].Mode[i_of_mode].EigenVector.real() // 来自 phonopy 的 eigenvector 已经是指原子移动（单位为埃），不应该再用质量去调整
.cwiseProduct(mass.cwiseSqrt().cwiseInverse().rowwise().replicate(3)).eval(); auto move_eigenvector = cell.Qpoint[i_of_qpoint].Mode[i_of_mode].EigenVector.real().eval();
// 归一化 auto atom_movement =
auto ratio = config.MaxDisplacement / atom_movement.rowwise().norm().maxCoeff(); (move_eigenvector / move_eigenvector.rowwise().norm().maxCoeff() * config.MaxDisplacement).eval();
atom_movement *= ratio; // 然而，为了让不同模式的拉曼张量有可比性，需要按照力矩阵的eigenvector来归一化（使得每个声子的能量一致），而不是运动幅度一致
auto energy_eigenvector = move_eigenvector.cwiseProduct(mass.cwiseSqrt().rowwise().replicate(3)).eval();
// 这个 ratio 指：一个声子（能量为 h nu），需要乘以多少，才会使得最大原子位移为 config.MaxDisplacement
// 用来之后读取计算结果后，放缩拉曼张量
double ratio = energy_eigenvector.norm() / move_eigenvector.rowwise().norm().maxCoeff()
* config.MaxDisplacement;
// 输出 // 输出
for (auto direction : {1, -1}) for (auto direction : {1, -1})
{ {
@@ -179,8 +184,7 @@ namespace ufo
auto&& [i_of_qpoint, i_of_mode] = i; auto&& [i_of_qpoint, i_of_mode] = i;
auto&& _ = cell.Qpoint[i_of_qpoint].Mode[i_of_mode]; auto&& _ = cell.Qpoint[i_of_qpoint].Mode[i_of_mode];
auto&& susceptibility = config.Susceptibility[i_of_qpoint][i_of_mode]; auto&& susceptibility = config.Susceptibility[i_of_qpoint][i_of_mode];
Eigen::Matrix3d raman_tensor = (susceptibility["+"] - susceptibility["-"]) / 2 Eigen::Matrix3d raman_tensor = (susceptibility["+"] - susceptibility["-"]) / 2 / ratio;
/ ratio / raman_input.MaxDisplacement;
_.RamanTensor = raman_tensor | biu::fromEigen; _.RamanTensor = raman_tensor | biu::fromEigen;
_.WeightOnRaman = config.Polarization[0].transpose() * raman_tensor * config.Polarization[1]; _.WeightOnRaman = config.Polarization[0].transpose() * raman_tensor * config.Polarization[1];
log.info("{}:{:.2f}:{}:{:.2f} {}"_f log.info("{}:{:.2f}:{}:{:.2f} {}"_f