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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_o3c_methods.F356 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: max_contr, max_contra, max_contrb, & local
469 ALLOCATE (max_contr(max_nset, nbasis), max_contra(max_nset, nbasis), &
479 max_contr = 0.0_dp
490 max_contr(iset, ibasis) = &
496 IF (ilist == 1) max_contra(:, :) = max_contr(:, :)
497 IF (ilist == 2) max_contrb(:, :) = max_contr(:, :)
498 IF (ilist == 3) max_contrc(:, :) = max_contr(:, :)
500 DEALLOCATE (max_contr)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_integrals.F294 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: max_contr, max_contra, max_contrb, & local
370 ALLOCATE (max_contr(max_nset, nbasis), max_contra(max_nset, nbasis), &
380 max_contr = 0.0_dp
391 max_contr(iset, ibasis) = &
397 IF (ilist == 1) max_contra(:, :) = max_contr(:, :)
398 IF (ilist == 2) max_contrb(:, :) = max_contr(:, :)
399 IF (ilist == 3) max_contrc(:, :) = max_contr(:, :)
401 DEALLOCATE (max_contr)
/dports/science/cp2k-data/cp2k-7.1.0/benchmarks/QS_DM_LS/
H A DREADME.md41 …K flags: omp libint fftw3 libxc elpa parallel mpi3 scalapack acc pw_cuda xsmm dbcsr_acc max_contr=4
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/benchmarks/QS_DM_LS/
H A DREADME.md41 …K flags: omp libint fftw3 libxc elpa parallel mpi3 scalapack acc pw_cuda xsmm dbcsr_acc max_contr=4