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Personal versions of the ATSP2K suite, some tests, and extras..
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The ATomic Structure Package - Version 2K ============================================== Charlotte Froese Fischer and Georgio Tachiev, Vanderbilt University Gediminas Gaigalas, Institute for Theoretical Physics, Vilnius Michel Godefroid, Free University of Brussels (COPYRIGHT 2006) This package is similar to the package described in the book, "Computational Atomic Structure: An MCHF approach" by C. Froese Fischer, Tomas Brage, and Per J\"onsson, but has been modified and extended in a number of ways: 1) extended to arbitrarily filled f-shells 2) modified for fully orthogonal methodology (NO NON-ORTHOGONALITY!) 3) modified for more efficient evaluation of matrix elements 4) modified for sparse matrix methods using the Davidson algorithm 5) extended for optimization on multiple terms or eigenvalues 6) modified for efficient calculations of iso-electronic sequences 7) modified to use biorthogonal transformations for transitions 8) modified for Message passing (MPI) versions of the code Modifications published in this version were performed by the following: Sparse methods: C. Froese Fischer and her group (email: Charlotte.F.Fischer@Vanderbilt.edu Angular Integration: Gediminas Gaigalas (email: gaigalas@itpa.lt) Radial and MPI codes: Georgio Tachiev (email: georgio@arc.fiu.edu) Nonorthogonal transitions: Michel Godefroid (email: mrgodef@ulb.ac.be) Other collaborators who have contributed to earlier versions include: Tomas Brage Alan Hibbert Andrei Irimia Per J\"onsson Bin Liu Gregory Miecznik Misha Saparov Andreas Stathopoulos Lennart Sturesson Vernea Meisner Umar Nathalie Vaeck Claes Goran Wahlstrom Their contributions are greatly appreciated. September, 2006 ----------------- The work of C. Froese Fischer and her group was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy since 1978. # INSTALLATION # 1. For installation the package requires several environmental # variables to be correctly initialized as described below. # # 2. To compile go to src and type "make" # 3. the binaries will be compiled in ${ATSP}/bin # 4. The libraries will be compiled in ${ATSP}/lib # 5. If code for 64 bit architectures is needed, the library file # src/lib/libcom/alloc_LINUX_64.f should be copied to # src/lib/libcom/alloc_LINUX.f # # To compile biotr_ang and biotr_tr (which split the biotr calculation) # go to src90 and type "make" Below is an example of variables being set in a .cshrc file with the use of a Portland Group Fortran compiler. For a more general discussion, consult the CPC publication. ######################################################################### # ... Set the atsp HOME directory and place binaries on search path # upon login after executables have been created. setenv ATSP ${HOME}/atsp_cpc set path = ( ${ATSP}/bin $path . ) # ... Set the location of temporary MPI files setenv MPI_TMP "/tmp/$USER" # ... Define Fortran Compiler variables setenv FC "pgf90" # Fortran compiler setenv FC_MPI "mpif90" # MPI compiler setenv FC_FLAGS "-fast -tp p6 -byteswapio" # Serial code compiler flags setenv FC_MPIFLAGS "-O2 " # Parallel code compiler flags setenv FC_LD # Fortran loader flags setenv FC_MPILD "-Bstatic" # Parallel linker flags setenv FC_MALLOC LINUX # memory allocation routine # ... Define C++ compiler variables setenv CPP "g++" # C++ compiler setenv CPP_FLAGS "-O3" # C++ compiler flags setenv CPP_LD "-static" # C++ linker # ... Define Lapack libraries setenv LAPACK_DIR /usr/pgi/linux86/6.1/lib # Location of the Lapack libraries setenv LAPACK_LIB "-llapack -lblas" # Libraries to be searched.
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