diff --git a/src/main.f90 b/src/main.f90 index eaf4afdb..d9c12590 100644 --- a/src/main.f90 +++ b/src/main.f90 @@ -37,11 +37,11 @@ program quick exportMO, exportSCF, exportOPT use quick_timer_module, only : timer_end, timer_cumer, timer_begin use quick_method_module, only : quick_method - use quick_files_module, only: ioutfile, outFileName + use quick_files_module, only: ioutfile, outFileName, iDataFile, dataFileName use quick_mpi_module, only: master, bMPI, print_quick_mpi, mpirank use quick_molspec_module, only: quick_molspec use quick_files_module, only: write_molden - use quick_molspec_module, only : alloc + use quick_molspec_module, only : natom, alloc use quick_files_module, only: set_quick_files, print_quick_io_file use quick_molsurface_module, only: generate_MKS_surfaces @@ -54,7 +54,7 @@ program quick use quick_basis_module, only: quick_basis, aexp, cutprim, dcoeff, itype use quick_basis_module, only: jbasis, jshell, maxcontract, nbasis, ncontract use quick_basis_module, only: nprim, nshell, Ycutoff - use quick_molspec_module, only : natom, xyz + use quick_molspec_module, only : xyz use quick_method_module, only: delete, upload #endif