unit_atoms (reference) in projects: dports

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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	qs_linres_nmr_shift.F	`801 IF (unit_atoms > 0) THEN 802 WRITE (unit_atoms, '(T2,A)') title 825 WRITE (unit_atoms, '(T1,A)') " Total CHI in 10^-30 J/T^2 units" 836 WRITE (unit_atoms, '(T1,A)') " Total CHI in ppm-cgs units" 846 WRITE (unit_atoms, '(/T1,3(A,f10.4))') & 850 WRITE (unit_atoms, '(T1,A,F10.4,10X,A,F10.4)') & 883 IF (unit_atoms > 0) THEN 885 WRITE (unit_atoms, '(T2,A)') title 899 WRITE (unit_atoms, '(T1,A)') " SIGMA from SOFT J" 909 WRITE (unit_atoms, '(T1,A)') " SIGMA from LOCAL J" [all …]`
H A D	qs_linres_issc_utils.F	664 unit_atoms local 708 unit_atoms = cp_print_key_unit_nr(logger, issc_section, "PRINT%K_MATRIX", & 711 IF (unit_atoms > 0) THEN 712 WRITE (unit_atoms, ) 713 WRITE (unit_atoms, ) 715 WRITE (unit_atoms, '(T2,A)') title 754 WRITE (unit_atoms, *) 755 … WRITE (unit_atoms, '(T2,2(A,I5,A,2X,A2))') 'Indirect spin-spin coupling between ', & 759 …IF (do_fc) WRITE (unit_atoms, '(T1,A,f12.4,A)') ' Isotropic FC contribution = ', issc_iso_fc, ' H… 760 …IF (do_sd) WRITE (unit_atoms, '(T1,A,f12.4,A)') ' Isotropic SD contribution = ', issc_iso_sd, ' H… [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	qs_linres_nmr_shift.F	`801 IF (unit_atoms > 0) THEN 802 WRITE (unit_atoms, '(T2,A)') title 825 WRITE (unit_atoms, '(T1,A)') " Total CHI in 10^-30 J/T^2 units" 836 WRITE (unit_atoms, '(T1,A)') " Total CHI in ppm-cgs units" 846 WRITE (unit_atoms, '(/T1,3(A,f10.4))') & 850 WRITE (unit_atoms, '(T1,A,F10.4,10X,A,F10.4)') & 883 IF (unit_atoms > 0) THEN 885 WRITE (unit_atoms, '(T2,A)') title 899 WRITE (unit_atoms, '(T1,A)') " SIGMA from SOFT J" 909 WRITE (unit_atoms, '(T1,A)') " SIGMA from LOCAL J" [all …]`
H A D	qs_linres_issc_utils.F	664 unit_atoms local 708 unit_atoms = cp_print_key_unit_nr(logger, issc_section, "PRINT%K_MATRIX", & 711 IF (unit_atoms > 0) THEN 712 WRITE (unit_atoms, ) 713 WRITE (unit_atoms, ) 715 WRITE (unit_atoms, '(T2,A)') title 754 WRITE (unit_atoms, *) 755 … WRITE (unit_atoms, '(T2,2(A,I5,A,2X,A2))') 'Indirect spin-spin coupling between ', & 759 …IF (do_fc) WRITE (unit_atoms, '(T1,A,f12.4,A)') ' Isotropic FC contribution = ', issc_iso_fc, ' H… 760 …IF (do_sd) WRITE (unit_atoms, '(T1,A,f12.4,A)') ' Isotropic SD contribution = ', issc_iso_sd, ' H… [all …]