The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.
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Modifications to compile with llvm compilers (aocc-flang) #277
src/vmc/optwf_olbfgs_more.f90 : Change the name of parameters_old to parms_old in accordance with naming of parms_lbfgs . Previous name isn't properly parsed in some cases (most likely due to "parameters") and raise a compilation error. Please note that 4e10088fe02cde44b8f14cf7cae43b1c48562954 appears to have fixed this one but this modification would make it more robust anyway.
Previously reported modifications to src/parser/fdf.F90 appears to have already been fixed.
Another pull request should follow next week to implement modifications to CMakeLists.txt and CMakeModules/FindSIMD.cmake
This patch aim to fix the issues discussed in email last week which are present when compiling with llvm/aocc-flang.
src/dmc/dumper.f90
: Fix the call tompi_send
which were previouslympi_isend
but weren't modified in this part of the code.src/vmc/ewald.f90
: Modifyderfc
intoerfc
.derfc
isn't supported by llvm and is also described by gnu as an archaic form. Both are equivalent witherfc
adapting to any KIND. https://gcc.gnu.org/onlinedocs/gcc-3.4.6/g77/ErFC-Intrinsic.html#ErFC-Intrinsicsrc/vmc/optwf_olbfgs_more.f90
: Change the name ofparameters_old
toparms_old
in accordance with naming ofparms_lbfgs
. Previous name isn't properly parsed in some cases (most likely due to "parameters") and raise a compilation error. Please note that 4e10088fe02cde44b8f14cf7cae43b1c48562954 appears to have fixed this one but this modification would make it more robust anyway.Previously reported modifications to src/parser/fdf.F90 appears to have already been fixed. Another pull request should follow next week to implement modifications to
CMakeLists.txt
andCMakeModules/FindSIMD.cmake