- Timestamp:
- Aug 11, 2025, 5:43:56 PM (6 months ago)
- Branches:
- Candidate_v1.7.0, Candidate_v1.7.1, stable
- Children:
- c41ce0
- Parents:
- c099dc
- git-author:
- Frederik Heber <frederik.heber@…> (05/02/24 22:20:01)
- git-committer:
- Frederik Heber <frederik.heber@…> (08/11/25 17:43:56)
- Location:
- src/Jobs
- Files:
-
- 4 edited
-
MPQCJob.cpp (modified) (1 diff)
-
MPQCJob.hpp (modified) (3 diffs)
-
MPQCJob_Work.cpp (modified) (1 diff)
-
MPQCJob_binding.hpp (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
src/Jobs/MPQCJob.cpp
rc099dc r6294b6 55 55 const double _begin[NDIM], 56 56 const double _end[NDIM], 57 const int _level) : 57 const int _level, 58 const int _verbose) : 58 59 FragmentJob(_JobId), 59 60 DoLongrange(MPQCData::DontSampleDensity), 60 61 DoValenceOnly(MPQCData::DoSampleValenceOnly), 61 62 inputfile(_inputfile), 62 grid(_begin, _end, _level) 63 grid(_begin, _end, _level), 64 verbose(_verbose) 63 65 { 64 66 #ifndef NDEBUG -
src/Jobs/MPQCJob.hpp
rc099dc r6294b6 39 39 const double _begin[NDIM], 40 40 const double _end[NDIM], 41 const int _level); 41 const int _level, 42 const int _verbose); 42 43 virtual ~MPQCJob(); 43 44 … … 49 50 //!> whether to sample just the valence or the total electron and nuclei density 50 51 MPQCData::DoValenceOnly_t DoValenceOnly; 52 53 //!> verbosity level of mpqc: 0 will mute all std out 54 int verbose; 51 55 52 56 private: … … 69 73 ar & DoLongrange; 70 74 ar & DoValenceOnly; 75 ar & verbose; 71 76 ar & const_cast<std::string &>(inputfile); 72 77 ar & const_cast<SamplingGridProperties &>(grid); -
src/Jobs/MPQCJob_Work.cpp
rc099dc r6294b6 73 73 initvalues.in_char_array[nfilebase] = '\0'; 74 74 initvalues.grp = MessageGrp::get_default_messagegrp(); 75 initvalues.verbose = verbose; 75 76 // create unique, temporary name and check whether it exists 76 77 char *tempfilename = NULL; -
src/Jobs/MPQCJob_binding.hpp
rc099dc r6294b6 25 25 const double begin[3] = { 0., 0., 0. }; 26 26 const double end[3] = { 1., 1., 1. }; 27 MPQCJob job(1, "test.in", begin, end, 2 );27 MPQCJob job(1, "test.in", begin, end, 2, 0); 28 28 } 29 29 }
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