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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_current.F2373 chi_tmp = chi_tmp + 2.0_dp*contrib
2377 chi_tmp = chi_tmp - 2.0_dp*contrib
2383 IF (.NOT. chi_pbc) chi_tmp = chi_tmp + 2.0_dp*dk(ii)*contrib
2396 chi_tmp = chi_tmp - 2.0_dp*contrib
2400 chi_tmp = chi_tmp - contrib2
2406 chi_tmp = chi_tmp + 2.0_dp*contrib
2410 chi_tmp = chi_tmp + contrib2
2432 chi_tmp = chi_tmp + 2.0_dp*contrib
2436 chi_tmp = chi_tmp + contrib2
2442 chi_tmp = chi_tmp - 2.0_dp*contrib
[all …]
H A Dqs_linres_nmr_shift.F725 chi_tensor_loc(3, 3, 2), chi_tensor_loc_tmp(3, 3), chi_tensor_tmp(3, 3), chi_tmp(3, 3), & local
784 chi_tmp(:, :) = chi_sym_tot(:, :)
785 CALL diamat_all(chi_tmp, eig)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_current.F2556 chi_tmp = chi_tmp + 2.0_dp*contrib
2560 chi_tmp = chi_tmp - 2.0_dp*contrib
2566 IF (.NOT. chi_pbc) chi_tmp = chi_tmp + 2.0_dp*dk(ii)*contrib
2579 chi_tmp = chi_tmp - 2.0_dp*contrib
2583 chi_tmp = chi_tmp - contrib2
2589 chi_tmp = chi_tmp + 2.0_dp*contrib
2593 chi_tmp = chi_tmp + contrib2
2615 chi_tmp = chi_tmp + 2.0_dp*contrib
2619 chi_tmp = chi_tmp + contrib2
2625 chi_tmp = chi_tmp - 2.0_dp*contrib
[all …]
H A Dqs_linres_nmr_shift.F725 chi_tensor_loc(3, 3, 2), chi_tensor_loc_tmp(3, 3), chi_tensor_tmp(3, 3), chi_tmp(3, 3), & local
784 chi_tmp(:, :) = chi_sym_tot(:, :)
785 CALL diamat_all(chi_tmp, eig)