/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | kpoint_types.F | 144 REAL(KIND=dp) :: eps_geo component 198 kpoint%eps_geo = 1.0e-6_dp 318 … full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, & argument 327 REAL(KIND=dp), OPTIONAL :: eps_geo local 361 IF (PRESENT(eps_geo)) eps_geo = kpoint%eps_geo 424 … full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, & argument 433 REAL(KIND=dp), OPTIONAL :: eps_geo local 467 IF (PRESENT(eps_geo)) kpoint%eps_geo = eps_geo 588 CALL section_vals_val_get(kpoint_section, "EPS_GEO", r_val=kpoint%eps_geo) 641 … WRITE (punit, '(A,T66,G15.6)') ' BRILLOUIN| Accuracy in Symmetry determination', kpoint%eps_geo [all …]
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H A D | molsym.F | 364 IF ((ABS(a(1)) > sym%eps_geo) .OR. (ABS(a(2)) > sym%eps_geo)) THEN 371 IF ((ABS(b(1)) > sym%eps_geo) .OR. (ABS(b(2)) > sym%eps_geo)) THEN 584 IF (length_of_a > sym%eps_geo) THEN 1117 sym%eps_geo = eps_geo 1162 eps_tenval = 0.01_dp*sym%eps_geo 1282 IF (length_of_a > sym%eps_geo) THEN 1288 IF (length_of_b < sym%eps_geo) THEN 1355 IF (length_of_a > sym%eps_geo) THEN 1541 IF (length_of_a > sym%eps_geo) THEN 1599 IF (length_of_a > sym%eps_geo) THEN [all …]
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H A D | cp_symmetry.F | 71 REAL(KIND=dp) :: eps_geo local 96 keyword_name="EPS_GEO", r_val=eps_geo) 112 CALL molecular_symmetry(mol_sym, eps_geo, coord, atype, weight) 160 CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=eps_geo, iounit=iw)
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H A D | qs_gamma2kp.F | 76 kpoint%eps_geo = 1.0e-6_dp
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H A D | qs_band_structure.F | 351 kpoint%eps_geo = 1.e-6_dp
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H A D | qs_wannier90.F | 249 kpoint%eps_geo = 1.0e-6_dp
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H A D | kpoint_methods.F | 169 CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=kpoint%eps_geo, iounit=iounit)
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H A D | mp2_integrals.F | 1351 kpoints%eps_geo = 1.e-6_dp
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H A D | rpa_gw.F | 2674 kpoints%eps_geo = 1.e-6_dp
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | kpoint_types.F | 144 REAL(KIND=dp) :: eps_geo component 198 kpoint%eps_geo = 1.0e-6_dp 318 … full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, & argument 327 REAL(KIND=dp), OPTIONAL :: eps_geo local 361 IF (PRESENT(eps_geo)) eps_geo = kpoint%eps_geo 424 … full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, & argument 433 REAL(KIND=dp), OPTIONAL :: eps_geo local 467 IF (PRESENT(eps_geo)) kpoint%eps_geo = eps_geo 588 CALL section_vals_val_get(kpoint_section, "EPS_GEO", r_val=kpoint%eps_geo) 641 … WRITE (punit, '(A,T66,G15.6)') ' BRILLOUIN| Accuracy in Symmetry determination', kpoint%eps_geo [all …]
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H A D | molsym.F | 364 IF ((ABS(a(1)) > sym%eps_geo) .OR. (ABS(a(2)) > sym%eps_geo)) THEN 371 IF ((ABS(b(1)) > sym%eps_geo) .OR. (ABS(b(2)) > sym%eps_geo)) THEN 584 IF (length_of_a > sym%eps_geo) THEN 1117 sym%eps_geo = eps_geo 1162 eps_tenval = 0.01_dp*sym%eps_geo 1282 IF (length_of_a > sym%eps_geo) THEN 1288 IF (length_of_b < sym%eps_geo) THEN 1355 IF (length_of_a > sym%eps_geo) THEN 1541 IF (length_of_a > sym%eps_geo) THEN 1599 IF (length_of_a > sym%eps_geo) THEN [all …]
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H A D | cp_symmetry.F | 71 REAL(KIND=dp) :: eps_geo local 96 keyword_name="EPS_GEO", r_val=eps_geo) 112 CALL molecular_symmetry(mol_sym, eps_geo, coord, atype, weight) 160 CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=eps_geo, iounit=iw)
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H A D | qs_gamma2kp.F | 76 kpoint%eps_geo = 1.0e-6_dp
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H A D | qs_band_structure.F | 332 kpoint%eps_geo = 1.e-6_dp
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H A D | qs_wannier90.F | 249 kpoint%eps_geo = 1.0e-6_dp
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H A D | kpoint_methods.F | 169 CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=kpoint%eps_geo, iounit=iounit)
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H A D | mp2_integrals.F | 1490 kpoints%eps_geo = 1.e-6_dp
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H A D | rpa_gw.F | 2925 kpoints%eps_geo = 1.e-6_dp
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/ |
H A D | mathlib.F | 27 REAL(KIND=dp), PARAMETER :: eps_geo = 1.0E-6_dp variable 185 IF ((length_of_a > eps_geo) .AND. (length_of_b > eps_geo)) THEN 298 IF (length_of_a > eps_geo) THEN 1123 IF (length_of_b > eps_geo) THEN 1162 IF (length_of_b > eps_geo) THEN
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/dports/science/cp2k-data/cp2k-7.1.0/src/common/ |
H A D | mathlib.F | 27 REAL(KIND=dp), PARAMETER :: eps_geo = 1.0E-6_dp variable 185 IF ((length_of_a > eps_geo) .AND. (length_of_b > eps_geo)) THEN 298 IF (length_of_a > eps_geo) THEN 1123 IF (length_of_b > eps_geo) THEN 1162 IF (length_of_b > eps_geo) THEN
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/ |
H A D | inputs.py | 1770 eps_geo: float = 1e-6, 1811 self.eps_geo = eps_geo 1829 "EPS_GEO": Keyword("EPS_GEO", eps_geo),
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