Searched refs:chi_sym_tot (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_linres_nmr_shift.F | 781 chi_sym_tot(:, :) = chi_sym_tot(:, :) &
784 chi_tmp(:, :) = chi_sym_tot(:, :)
827 & ' XY = ', chi_sym_tot(1, 2),&
828 & ' XZ = ', chi_sym_tot(1, 3)
830 & ' YY = ', chi_sym_tot(2, 2),&
831 & ' YZ = ', chi_sym_tot(2, 3)
834 & ' ZZ = ', chi_sym_tot(3, 3)
835 chi_sym_tot(:, :) = chi_sym_tot(:, :)*nmr_env%chi_SI2ppmcgs
839 & ' XZ = ', chi_sym_tot(1, 3)
842 & ' YZ = ', chi_sym_tot(2, 3)
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_linres_nmr_shift.F | 781 chi_sym_tot(:, :) = chi_sym_tot(:, :) &
784 chi_tmp(:, :) = chi_sym_tot(:, :)
827 & ' XY = ', chi_sym_tot(1, 2),&
828 & ' XZ = ', chi_sym_tot(1, 3)
830 & ' YY = ', chi_sym_tot(2, 2),&
831 & ' YZ = ', chi_sym_tot(2, 3)
834 & ' ZZ = ', chi_sym_tot(3, 3)
835 chi_sym_tot(:, :) = chi_sym_tot(:, :)*nmr_env%chi_SI2ppmcgs
839 & ' XZ = ', chi_sym_tot(1, 3)
842 & ' YZ = ', chi_sym_tot(2, 3)
[all …]
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