8000 Release MOLGW version 2.D · molgw/molgw · GitHub
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MOLGW version 2.D
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@bruneval bruneval released this 25 Jun 11:36
· 1645 commits to master since this release
v2.D
13965ba

What's new in version 2.D

Overview

  • Compatibility with gcc/gfortran 10
  • Basis files location can be set from an environment variable MOLGW_BASIS_PATH
  • Printing of standard WFN files

Contributors

  • Fabien Bruneval (CEA SRMP, France)
  • Mauricio Rodriguez-Mayorga (CEA SRMP, France)

Changes affecting the usage

  • Keyword print_wfn_file triggers the output of a standard WFN file that can be read with external visualization softwares.
  • Environment variable MOLGW_BASIS_PATH sets the path to the basis files. It is still be overridden by the input keyword basis_path.
  • New default value for postscf_diago_flavor=' '. Though faster, the former default value was not stable enough for large systems.

Changes affecting the compilation

  • GCC 10 is very picky on the routine calls without an interfaces. Many existing calls to BLAS/LAPACK/SCALAPACK had to be fixed.
  • Makefile, my_machine.arch use more standard FCFLAGS and CXXFLAGS variables instead of FCOPTS and CXXOPTS
  • Fortran long lines have been chopped into pieces so to comply with the 132 character limit of Fortran.
    Compiler options such as -ffree-line-length-none are not needed any more.

Changes affecting the developers

  • Please respect the 132-character limit of Fortran.
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