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Searched refs:qmLJs (Results 1 – 4 of 4) sorted by relevance

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/pelib/src/
H A Dpelib_mpi.F90243 if (myid /= master .and. .not. allocated(qmLJs)) allocate(qmLJs(2,qmLJsites))
244 call mpi_bcast(qmLJs(1,1), 2 * qmLJsites, rmpi, master, comm, ierr)
H A Dpelib_options.F90258 real(rp), dimension(:,:), allocatable, save :: qmLJs variable
H A Dpelib_operators.F901716 r_sm = 0.5 * (LJs(1,site) + qmLJs(1,i)) * aa2bohr
1717 eps_sm = sqrt(LJs(2,site) * qmLJs(2,i)) * kcal2hartree
1754 r_sm = 0.5 * (LJs(1,site) + qmLJs(1,i)) * aa2bohr
1755 eps_sm = (sqrt(LJs(2,site) * qmLJs(2,i))) * kcal2hartree
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/pelib/
H A Dpelib_interface.F90368 allocate(qmLJs(2,qmLJsites))
371 qmLJs(1,i) = temp(1) * 2.0_rp
372 qmLJs(2,i) = temp(2)