Home
last modified time | relevance | path

Searched refs:eps_geo (Results 1 – 21 of 21) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dkpoint_types.F144 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 …]
H A Dmolsym.F364 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 …]
H A Dcp_symmetry.F71 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)
H A Dqs_gamma2kp.F76 kpoint%eps_geo = 1.0e-6_dp
H A Dqs_band_structure.F351 kpoint%eps_geo = 1.e-6_dp
H A Dqs_wannier90.F249 kpoint%eps_geo = 1.0e-6_dp
H A Dkpoint_methods.F169 CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=kpoint%eps_geo, iounit=iounit)
H A Dmp2_integrals.F1351 kpoints%eps_geo = 1.e-6_dp
H A Drpa_gw.F2674 kpoints%eps_geo = 1.e-6_dp
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dkpoint_types.F144 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 …]
H A Dmolsym.F364 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 …]
H A Dcp_symmetry.F71 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)
H A Dqs_gamma2kp.F76 kpoint%eps_geo = 1.0e-6_dp
H A Dqs_band_structure.F332 kpoint%eps_geo = 1.e-6_dp
H A Dqs_wannier90.F249 kpoint%eps_geo = 1.0e-6_dp
H A Dkpoint_methods.F169 CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=kpoint%eps_geo, iounit=iounit)
H A Dmp2_integrals.F1490 kpoints%eps_geo = 1.e-6_dp
H A Drpa_gw.F2925 kpoints%eps_geo = 1.e-6_dp
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/common/
H A Dmathlib.F27 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
/dports/science/cp2k-data/cp2k-7.1.0/src/common/
H A Dmathlib.F27 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
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/
H A Dinputs.py1770 eps_geo: float = 1e-6,
1811 self.eps_geo = eps_geo
1829 "EPS_GEO": Keyword("EPS_GEO", eps_geo),