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* [update] bump version; add link to discourse.group (#930) * [refactor] get rid of template in radial_integrals_sum_L3() (#932) * apply @simonpintarelli proposed code change * get rid of one more tempale * default: -> throw, whitespace * fix * apply format --------- Co-authored-by: Simon Pintarelli <[email protected]> * [fix] subspace initialization in test_lr_solver (#934) * [cmake] remove std::filesystem target (#936) std::filesystem is part of C++17 which is required via CXX_STANDARD, there is no need to check for it explicitly * [fix] compilation error for ~memory_pool+tests (#939) * Ci/rebuild base image (#942) * CI: rebuild base images / pin spack to v0.21 * CI: use anonymous environments instead of dev-build with SPEC * avoid creating partitions with empty intervals in COSTA `custom_layout` --------- Co-authored-by: Anton Kozhevnikov <[email protected]> * [fix] truncate very small occupation numbers to 0 (#943) * [refactor] minor cleaups (#938) * minor cleaups * apply format * [cmake] add missing REQUIRED (#945) * [fix] scalar-relativistic radial solver (#941) Introduce a few fixes for the scalar-relativistic radial solver. * [feature] port lr_addusdens to sirius (#937) Use a different sequence of operations to compute G+q augmentation charge. --------- Co-authored-by: Simon Pintarelli <[email protected]> Co-authored-by: Simon Pintarelli <[email protected]>
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,52 +1,61 @@ | ||
| #include <sirius.hpp> | ||
| #include "sirius.hpp" | ||
| #include "testing.hpp" | ||
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| using namespace sirius; | ||
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| void | ||
| test_enu(int zn__, int n__, int l__, double R__) | ||
| int | ||
| test_enu(cmd_args const& args__) | ||
| { | ||
| auto rgrid = Radial_grid_factory<double>(radial_grid_t::lin_exp, 1500, 1e-7, R__, 6.0); | ||
| auto rel = get_relativity_t(args__.value<std::string>("rel", "none")); | ||
| auto zn = args__.value<int>("zn", 1); | ||
| auto l = args__.value<int>("l", 0); | ||
| auto n = args__.value<int>("n", 1); | ||
| auto R = args__.value<double>("R", 2.2); | ||
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| auto rgrid = Radial_grid_factory<double>(radial_grid_t::lin_exp, 1500, 1e-7, R, 6.0); | ||
| std::vector<double> v(rgrid.num_points()); | ||
| for (int ir = 0; ir < rgrid.num_points(); ir++) { | ||
| v[ir] = -double(zn__) / rgrid[ir]; | ||
| v[ir] = -double(zn) / rgrid[ir]; | ||
| } | ||
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| Enu_finder e(relativity_t::none, zn__, n__, l__, rgrid, v, -0.1); | ||
| Enu_finder e(rel, zn, n, l, rgrid, v, -0.1); | ||
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| printf("Z: %i n: %i l: %i band energies (bottom, top, enu): %12.6f %12.6f %12.6f\n", zn__, n__, l__, e.ebot(), | ||
| e.etop(), e.enu()); | ||
| printf("Z: %i n: %i l: %i band energies (bottom, top, enu): %12.6f %12.6f %12.6f\n", zn, n, l, e.ebot(), e.etop(), | ||
| e.enu()); | ||
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| Radial_solver solver(zn__, v, rgrid); | ||
| Radial_solver solver(zn, v, rgrid); | ||
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| std::vector<double> p1, p2, p3, rdudr; | ||
| std::array<double, 2> uderiv; | ||
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| solver.solve(relativity_t::none, 0, l__, e.ebot(), p1, rdudr, uderiv); | ||
| solver.solve(relativity_t::none, 0, l__, e.etop(), p2, rdudr, uderiv); | ||
| solver.solve(relativity_t::none, 0, l__, e.enu(), p3, rdudr, uderiv); | ||
| int dme{0}; | ||
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| solver.solve(rel, dme, l, e.ebot(), p1, rdudr, uderiv); | ||
| solver.solve(rel, dme, l, e.etop(), p2, rdudr, uderiv); | ||
| solver.solve(rel, dme, l, e.enu(), p3, rdudr, uderiv); | ||
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| // printf("uderiv: %12.6f %12.6f\n", uderiv[0], uderiv[1]); | ||
| printf("uderiv: %12.6f %12.6f\n", uderiv[0], uderiv[1]); | ||
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| // FILE* fout = fopen("radial_solution.dat", "w"); | ||
| // for (int i = 0; i < rgrid.num_points(); i++) | ||
| //{ | ||
| // double x = rgrid[i]; | ||
| // fprintf(fout, "%18.12f %18.12f %18.12f %18.12f\n", x, p1[i] / x, p2[i] / x, p3[i] / x); | ||
| // } | ||
| // fclose(fout); | ||
| FILE* fout = fopen("radial_solution.dat", "w"); | ||
| for (int i = 0; i < rgrid.num_points(); i++) { | ||
| double x = rgrid[i]; | ||
| fprintf(fout, "%18.12f %18.12f %18.12f %18.12f\n", x, p1[i] / x, p2[i] / x, p3[i] / x); | ||
| } | ||
| fclose(fout); | ||
| return 0; | ||
| } | ||
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| int | ||
| main(int argn, char** argv) | ||
| { | ||
| cmd_args args(argn, argv, | ||
| {{"rel=", "(string) type of scalar-relativistic equation"}, | ||
| {"zn=", "(int) nuclear charge"}, | ||
| {"l=", "(int) orbital quantum number"}, | ||
| {"n=", "(int) principal quantum number"}, | ||
| {"R=", "(double) muffin-tin radius"}}); | ||
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| sirius::initialize(1); | ||
| for (int zn = 1; zn < 100; zn++) { | ||
| #pragma omp parallel for | ||
| for (int n = 1; n < 7; n++) { | ||
| for (int l = 0; l < n; l++) { | ||
| test_enu(zn, n, l, 1.5); | ||
| } | ||
| } | ||
| } | ||
| call_test("test_enu", test_enu, args); | ||
| sirius::finalize(); | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,20 +1,17 @@ | ||
| ARG BASE_IMAGE | ||
| FROM $BASE_IMAGE | ||
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| ARG SPECDEV | ||
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| # show the spack's spec | ||
| RUN spack spec -I $SPECDEV | ||
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| RUN spack env create --with-view /opt/sirius sirius-env | ||
| RUN spack -e sirius-env add $SPECDEV | ||
| ARG ENVPATH | ||
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| # copy source files of the pull request into container | ||
| COPY . /sirius-src | ||
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| # build SIRIUS | ||
| RUN spack --color always -e sirius-env dev-build --source-path /sirius-src $SPECDEV | ||
| RUN spack -e $ENVPATH install | ||
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| # # show the spack's spec | ||
| RUN spack -e $ENVPATH find -lcdv sirius | ||
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| # we need a fixed name for the build directory | ||
| # here is a hacky workaround to link ./spack-build-{hash} to ./spack-build | ||
| RUN cd /sirius-src && ln -s $(find . -name "spack-build-*" -type d) spack-build | ||
| RUN cd /sirius-src && ln -s $(spack -e $ENVPATH location -b sirius) spack-build |
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