From ab77700f9f6424ffb43736042924fc21ab983e73 Mon Sep 17 00:00:00 2001 From: Zhao-Han Zhang <139232905+zzh535897@users.noreply.github.com> Date: Mon, 11 Sep 2023 17:46:27 +0800 Subject: [PATCH 1/6] Update README.md --- README.md | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/README.md b/README.md index 3069160..6ed82c1 100644 --- a/README.md +++ b/README.md @@ -5,6 +5,25 @@ Stable version. Please note this repo is for documentation. Usual developement will NOT be made to this repo. Bug fixing and new features are tested elsewhere, and will be gathered to this repo if a new stable version is formulated. + +### Issues +2023.9.11
+(1) The missing scaling factor sqrt(2E) in the analysis script plot_part.m has been corrected. + +(2) The format of output for the real-time projection onto bound states has been corrected. + +### Important +2023.9.11
+(1) The variable "lmd" in an output file differs a phase factor to the P_{lm}(E) defined in eq.(58): + + LMD(k,m,l)= (-i)^l \exp(i\Delta_{l}(k)) P_{lm}(E) + +This will not affect the use of eq.(65) but could cause some confusion when calculating physical quantities such as the time-delay. + +(2) The gaussian envelope in the original release is really "gaussian", which means it is non-zero everywhere. The simulation starts and ends at 2FWHM far from its central peak. If the PCS method is applied for this case, some unphysical results would occur since the instantaneous A(t_f) is non-zero. + +A modified gaussian envelope with its tail cut should be customized instead. One may refer to include/structure/field.h for its format. + ### References [1] Zhao-Han Zhang, Yang Li, Yi-Jia Mao, Feng He, *QPC-TDSE: A parallel TDSE solver for atoms and small molecules in strong lasers* From af9226328b8afd52f0ab0f0af795e6aabf4b9409 Mon Sep 17 00:00:00 2001 From: Zhao-Han Zhang <139232905+zzh535897@users.noreply.github.com> Date: Mon, 11 Sep 2023 17:48:20 +0800 Subject: [PATCH 2/6] Update plot_part.m --- analysis/plot_part.m | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/analysis/plot_part.m b/analysis/plot_part.m index aa05f8e..4cf9aa0 100755 --- a/analysis/plot_part.m +++ b/analysis/plot_part.m @@ -3,7 +3,7 @@ figure;hold on; for im=1:nm for il=1:nl - plot(pr.^2/2,squeeze(abs(lmd(im,il,:))).^2,'LineWidth',1.1); + plot(pr.^2/2,pr.*squeeze(abs(lmd(im,il,:))).^2,'LineWidth',1.1); end end xlabel('$E$(a.u.)' ,'Interpreter','latex'); @@ -11,10 +11,10 @@ title('Partial-Wave PMD'); figure;hold on; - pes=sum(sum(abs(lmd).^2,1),2); + pes=pr.*sum(sum(abs(lmd).^2,1),2); plot(pr.^2/2,pes,'k-','LineWidth',1.1); xlabel('$E$(a.u.)' ,'Interpreter','latex'); ylabel('$P(E)$(a.u.)','Interpreter','latex'); title('PES'); -end \ No newline at end of file +end From 39a4336d0f63fbdac7d817c6d3f4b318f7b71af5 Mon Sep 17 00:00:00 2001 From: Zhao-Han Zhang <139232905+zzh535897@users.noreply.github.com> Date: Mon, 11 Sep 2023 17:53:52 +0800 Subject: [PATCH 3/6] Update sphTDSE.cpp --- binsrc/sphTDSE.cpp | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/binsrc/sphTDSE.cpp b/binsrc/sphTDSE.cpp index ebc4a11..e86d6d0 100755 --- a/binsrc/sphTDSE.cpp +++ b/binsrc/sphTDSE.cpp @@ -438,8 +438,11 @@ namespace proj for(size_t im=0;improjection(coef,val,nnz);//calculate projection onto eigen states + proj->projection(coef,tmp,nnz);//calculate projection onto eigen states + for(size_t im=0;im Date: Mon, 11 Sep 2023 19:53:12 +0800 Subject: [PATCH 4/6] revisit population_1e.hpp --- include/spherical/spectrum/population_1e.hpp | 41 +------------------- 1 file changed, 2 insertions(+), 39 deletions(-) diff --git a/include/spherical/spectrum/population_1e.hpp b/include/spherical/spectrum/population_1e.hpp index 1593c23..497f6b6 100755 --- a/include/spherical/spectrum/population_1e.hpp +++ b/include/spherical/spectrum/population_1e.hpp @@ -92,7 +92,7 @@ struct eigenstate_sph final//to store all required eigenstates and eigenvalues ( for(size_t i=0;i0.? 1.:-1.; //to store the left hand side basis, multiply by S intrinsic::symb_mul_vecd ( @@ -221,41 +222,3 @@ struct eigenstate_bic final }//end of initialize };//end of eigenstate_bic - - -/*template -struct [[deprecated]] statistics -{ - static inline auto generate_axis_m () - {//get the m value on (im,il)-grid - auto axis = std::vector(dims_t::m_dims*dims_t::l_dims); - for(size_t im=0;im(dims_t::m_dims*dims_t::l_dims); - for(size_t im=0;im& coef,const operator_sc& oper) - {//evaluate the polulation |P(m,l)|^2 on (im,il)-grid - auto dist = std::vector(dims_t::m_dims*dims_t::l_dims); - #pragma omp parallel for collapse(2) - for(size_t im=0;im Date: Mon, 11 Sep 2023 20:04:07 +0800 Subject: [PATCH 5/6] Update README.md --- README.md | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 6ed82c1..a402f06 100644 --- a/README.md +++ b/README.md @@ -8,22 +8,26 @@ Please note this repo is for documentation. Usual developement will NOT be made ### Issues 2023.9.11
-(1) The missing scaling factor sqrt(2E) in the analysis script plot_part.m has been corrected. +(1) The missing scaling factor sqrt(2E) in the analysis script plot_part.m has been corrected. -(2) The format of output for the real-time projection onto bound states has been corrected. +(2) The format of output "proj_val" for the real-time projection onto bound states has been corrected. Now it follows the format in the user guide. ### Important 2023.9.11
-(1) The variable "lmd" in an output file differs a phase factor to the P_{lm}(E) defined in eq.(58): +(1) The variable "lmd1" in an output file actually differs a phase factor to the P_{lm}(E) as LMD(k,m,l)= (-i)^l \exp(i\Delta_{l}(k)) P_{lm}(E) -This will not affect the use of eq.(65) but could cause some confusion when calculating physical quantities such as the time-delay. +Here P_{lm}(E) is defined in eq.(58). This feature will not affect the use of eq.(65), but could cause confusion when calculating physical quantities such as the time-delay. (2) The gaussian envelope in the original release is really "gaussian", which means it is non-zero everywhere. The simulation starts and ends at 2FWHM far from its central peak. If the PCS method is applied for this case, some unphysical results would occur since the instantaneous A(t_f) is non-zero. A modified gaussian envelope with its tail cut should be customized instead. One may refer to include/structure/field.h for its format. +(3) The projection onto field-free eigenstates could differ a sign between two runs using different box size parameters in the paper version code, since the LAPACK diagonalization routines randomly choose the sign of the eigenvectors. This may cause some confusion. + +In the latest version we always fix the sign of eigen states to be positive near the origin. + ### References [1] Zhao-Han Zhang, Yang Li, Yi-Jia Mao, Feng He, *QPC-TDSE: A parallel TDSE solver for atoms and small molecules in strong lasers* From 93072919332e7667dfe968051917fc9103f4c443 Mon Sep 17 00:00:00 2001 From: Zhao-Han Zhang <139232905+zzh535897@users.noreply.github.com> Date: Mon, 11 Sep 2023 20:08:06 +0800 Subject: [PATCH 6/6] Update README.md --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index a402f06..7821f4a 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -### QPC-TDSE-CPC +# QPC-TDSE-CPC The CPC library version of QPC-TDSE[[1]](https://doi.org/10.1016/j.cpc.2023.108787). Stable version. @@ -6,13 +6,13 @@ Stable version. Please note this repo is for documentation. Usual developement will NOT be made to this repo. Bug fixing and new features are tested elsewhere, and will be gathered to this repo if a new stable version is formulated. -### Issues +## Issues 2023.9.11
(1) The missing scaling factor sqrt(2E) in the analysis script plot_part.m has been corrected. (2) The format of output "proj_val" for the real-time projection onto bound states has been corrected. Now it follows the format in the user guide. -### Important +## Important 2023.9.11
(1) The variable "lmd1" in an output file actually differs a phase factor to the P_{lm}(E) as @@ -28,7 +28,7 @@ A modified gaussian envelope with its tail cut should be customized instead. One In the latest version we always fix the sign of eigen states to be positive near the origin. -### References +## References [1] Zhao-Han Zhang, Yang Li, Yi-Jia Mao, Feng He, *QPC-TDSE: A parallel TDSE solver for atoms and small molecules in strong lasers* [Comput. Phys. Comm., **290** 108787 (2023)]