/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xc_pot_saop.F | 862 IF (rho_set_h%rhoa(ia, ir, 1) > rho_set_h%rho_cutoff) & 865 IF (rho_set_h%rhob(ia, ir, 1) > rho_set_h%rho_cutoff) & 879 IF (rho_set_h%rho(ia, ir, 1) > rho_set_h%rho_cutoff) & 882 IF (rho_set_s%rho(ia, ir, 1) > rho_set_s%rho_cutoff) & 1083 IF (rho_set%rho(i, j, k) > rho_set%rho_cutoff) THEN 1092 IF (rho_set%rhoa(i, j, k) > rho_set%rho_cutoff) THEN 1099 IF (rho_set%rhob(i, j, k) > rho_set%rho_cutoff) THEN 1137 IF (rho_set%rho(i, j, k) > rho_set%rho_cutoff) THEN 1148 rho_set%rho_cutoff, rho_set%drho_cutoff) 1151 IF (rho > rho_set%rho_cutoff) THEN [all …]
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H A D | qs_elf_methods.F | 56 SUBROUTINE qs_elf_calc(qs_env, elf_r, rho_cutoff) argument 60 REAL(kind=dp), INTENT(IN) :: rho_cutoff local 178 norm_drho = norm_drho/MAX(rho_r(ispin)%pw%cr3d(i, j, k), rho_cutoff) 179 rho_53 = cfermi*MAX(rho_r(ispin)%pw%cr3d(i, j, k), rho_cutoff)**f53
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H A D | optimize_embedding_potential.F | 2585 rho_cutoff = EPSILON(0.0_dp) 2616 my_rho = rho_cutoff 2669 my_rho = rho_cutoff 2676 my_rho = rho_cutoff 2698 my_rho = rho_cutoff 2968 rho_cutoff = EPSILON(0.0_dp) 3018 r_val=rho_cutoff) 3035 my_rho = rho_cutoff 3043 my_rho = rho_cutoff 3075 rho_cutoff = 0.5_dp*rho_cutoff [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xc_pot_saop.F | 847 IF (rho_set_h%rhoa(ia, ir, 1) > rho_set_h%rho_cutoff) & 850 IF (rho_set_h%rhob(ia, ir, 1) > rho_set_h%rho_cutoff) & 864 IF (rho_set_h%rho(ia, ir, 1) > rho_set_h%rho_cutoff) & 867 IF (rho_set_s%rho(ia, ir, 1) > rho_set_s%rho_cutoff) & 1069 IF (rho_set%rho(i, j, k) > rho_set%rho_cutoff) THEN 1078 IF (rho_set%rhoa(i, j, k) > rho_set%rho_cutoff) THEN 1085 IF (rho_set%rhob(i, j, k) > rho_set%rho_cutoff) THEN 1123 IF (rho_set%rho(i, j, k) > rho_set%rho_cutoff) THEN 1134 rho_set%rho_cutoff, rho_set%drho_cutoff) 1137 IF (rho > rho_set%rho_cutoff) THEN [all …]
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H A D | qs_elf_methods.F | 56 SUBROUTINE qs_elf_calc(qs_env, elf_r, rho_cutoff) argument 60 REAL(kind=dp), INTENT(IN) :: rho_cutoff local 178 norm_drho = norm_drho/MAX(rho_r(ispin)%pw%cr3d(i, j, k), rho_cutoff) 179 rho_53 = cfermi*MAX(rho_r(ispin)%pw%cr3d(i, j, k), rho_cutoff)**f53
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H A D | optimize_embedding_potential.F | 2585 rho_cutoff = EPSILON(0.0_dp) 2616 my_rho = rho_cutoff 2669 my_rho = rho_cutoff 2676 my_rho = rho_cutoff 2698 my_rho = rho_cutoff 2968 rho_cutoff = EPSILON(0.0_dp) 3018 r_val=rho_cutoff) 3035 my_rho = rho_cutoff 3043 my_rho = rho_cutoff 3075 rho_cutoff = 0.5_dp*rho_cutoff [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_rho_set_types.F | 92 REAL(kind=dp) :: rho_cutoff, drho_cutoff, tau_cutoff component 120 SUBROUTINE xc_rho_set_create(rho_set, local_bounds, rho_cutoff, drho_cutoff, & argument 124 REAL(kind=dp), INTENT(in), OPTIONAL :: rho_cutoff, drho_cutoff, tau_cutoff local 136 rho_set%rho_cutoff = EPSILON(0.0_dp) 137 IF (PRESENT(rho_cutoff)) rho_set%rho_cutoff = rho_cutoff 320 … rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, & argument 333 REAL(kind=dp), INTENT(out), OPTIONAL :: rho_cutoff, drho_cutoff, tau_cutoff local 436 IF (PRESENT(rho_cutoff)) rho_cutoff = rho_set%rho_cutoff 596 REAL(kind=dp) :: rho_cutoff local 621 rho_cutoff = 0.5*rho_set%rho_cutoff
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H A D | xc_sr_lda.F | 133 REAL(KIND=dp) :: omega, rho_cutoff, sc, sx local 150 local_bounds=bo, rho_cutoff=rho_cutoff) 152 CALL perdew_wang_init(method, rho_cutoff) 175 CALL sr_lda_calc(rho, omega, rho_cutoff, e_0, e_rho, & 194 SUBROUTINE sr_lda_calc(rho, omega, rho_cutoff, e_0, e_rho, npoints, order, sx, sc) argument 197 REAL(KIND=dp), INTENT(IN) :: omega, rho_cutoff local 216 IF (rho(k) > rho_cutoff) THEN 279 local_bounds=bo, rho_cutoff=rho_cutoff) 281 CALL perdew_wang_init(method, rho_cutoff) 332 REAL(KIND=dp), INTENT(IN) :: omega, rho_cutoff local [all …]
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H A D | xc_perdew_wang.F | 151 REAL(KIND=dp) :: rho_cutoff local 163 local_bounds=bo, rho_cutoff=rho_cutoff) 166 CALL perdew_wang_init(method, rho_cutoff) 286 REAL(KIND=dp) :: rho_cutoff local 298 local_bounds=bo, rho_cutoff=rho_cutoff) 301 CALL perdew_wang_init(method, rho_cutoff)
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H A D | xc_perdew_zunger.F | 145 REAL(KIND=dp) :: rho_cutoff, sc local 160 local_bounds=bo, rho_cutoff=rho_cutoff) 163 CALL pz_init(method, rho_cutoff) 279 REAL(KIND=dp) :: rho_cutoff, sc local 294 local_bounds=bo, rho_cutoff=rho_cutoff) 297 CALL pz_init(method, rho_cutoff)
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H A D | xc.F | 897 rho_smooth_cutoff = rho_cutoff*rho_smooth_cutoff_range 914 IF (my_rho < rho_cutoff) THEN 947 IF (my_rho < rho_cutoff) THEN 982 IF (my_rho < rho_cutoff) THEN 1011 IF (my_rho < rho_cutoff) THEN 1146 CALL xc_rho_set_get(rho_set, rho_cutoff=rho_cutoff, & 1268 drho=drho, drhoa=drhoa, drhob=drhob, rho_cutoff=rho_cutoff, & 1678 rho_cutoff=rho_cutoff*density_smooth_cut_range, & 1728 rho_cutoff=rho_cutoff, & 1865 r_val=rho_cutoff) [all …]
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H A D | xc_perdew86.F | 126 REAL(KIND=dp) :: drho_cutoff, rho_cutoff local 146 norm_drho=grho, local_bounds=bo, rho_cutoff=rho_cutoff, & 149 CALL p86_init(rho_cutoff)
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H A D | xc_optx.F | 132 norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho, & 204 norm_drhob=ndrho(2)%array, rho_cutoff=epsilon_rho, &
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H A D | xc_thomas_fermi.F | 139 local_bounds=bo, rho_cutoff=epsilon_rho) 213 rho_cutoff=epsilon_rho, &
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H A D | xc_xlda_hole_t_c_lr.F | 150 local_bounds=bo, rho_cutoff=epsilon_rho) 344 local_bounds=bo, rho_cutoff=epsilon_rho)
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H A D | xc_ke_gga.F | 183 REAL(KIND=dp) :: drho_cutoff, rho_cutoff local 203 norm_drho=grho, local_bounds=bo, rho_cutoff=rho_cutoff, & 206 CALL ke_gga_init(rho_cutoff) 327 REAL(KIND=dp) :: rho_cutoff local 351 norm_drhob=norm_drho(2)%array, rho_cutoff=rho_cutoff, & 355 CALL ke_gga_init(rho_cutoff)
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_rho_set_types.F | 92 REAL(kind=dp) :: rho_cutoff, drho_cutoff, tau_cutoff component 120 SUBROUTINE xc_rho_set_create(rho_set, local_bounds, rho_cutoff, drho_cutoff, & argument 124 REAL(kind=dp), INTENT(in), OPTIONAL :: rho_cutoff, drho_cutoff, tau_cutoff local 136 rho_set%rho_cutoff = EPSILON(0.0_dp) 137 IF (PRESENT(rho_cutoff)) rho_set%rho_cutoff = rho_cutoff 320 … rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, & argument 333 REAL(kind=dp), INTENT(out), OPTIONAL :: rho_cutoff, drho_cutoff, tau_cutoff local 436 IF (PRESENT(rho_cutoff)) rho_cutoff = rho_set%rho_cutoff 596 REAL(kind=dp) :: rho_cutoff local 621 rho_cutoff = 0.5*rho_set%rho_cutoff
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H A D | xc_sr_lda.F | 133 REAL(KIND=dp) :: omega, rho_cutoff, sc, sx local 150 local_bounds=bo, rho_cutoff=rho_cutoff) 152 CALL perdew_wang_init(method, rho_cutoff) 175 CALL sr_lda_calc(rho, omega, rho_cutoff, e_0, e_rho, & 194 SUBROUTINE sr_lda_calc(rho, omega, rho_cutoff, e_0, e_rho, npoints, order, sx, sc) argument 197 REAL(KIND=dp), INTENT(IN) :: omega, rho_cutoff local 216 IF (rho(k) > rho_cutoff) THEN 279 local_bounds=bo, rho_cutoff=rho_cutoff) 281 CALL perdew_wang_init(method, rho_cutoff) 332 REAL(KIND=dp), INTENT(IN) :: omega, rho_cutoff local [all …]
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H A D | xc_perdew_wang.F | 151 REAL(KIND=dp) :: rho_cutoff local 163 local_bounds=bo, rho_cutoff=rho_cutoff) 166 CALL perdew_wang_init(method, rho_cutoff) 286 REAL(KIND=dp) :: rho_cutoff local 298 local_bounds=bo, rho_cutoff=rho_cutoff) 301 CALL perdew_wang_init(method, rho_cutoff)
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H A D | xc_perdew_zunger.F | 145 REAL(KIND=dp) :: rho_cutoff, sc local 160 local_bounds=bo, rho_cutoff=rho_cutoff) 163 CALL pz_init(method, rho_cutoff) 279 REAL(KIND=dp) :: rho_cutoff, sc local 294 local_bounds=bo, rho_cutoff=rho_cutoff) 297 CALL pz_init(method, rho_cutoff)
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H A D | xc.F | 897 rho_smooth_cutoff = rho_cutoff*rho_smooth_cutoff_range 914 IF (my_rho < rho_cutoff) THEN 947 IF (my_rho < rho_cutoff) THEN 982 IF (my_rho < rho_cutoff) THEN 1011 IF (my_rho < rho_cutoff) THEN 1146 CALL xc_rho_set_get(rho_set, rho_cutoff=rho_cutoff, & 1268 drho=drho, drhoa=drhoa, drhob=drhob, rho_cutoff=rho_cutoff, & 1678 rho_cutoff=rho_cutoff*density_smooth_cut_range, & 1728 rho_cutoff=rho_cutoff, & 1865 r_val=rho_cutoff) [all …]
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H A D | xc_perdew86.F | 126 REAL(KIND=dp) :: drho_cutoff, rho_cutoff local 146 norm_drho=grho, local_bounds=bo, rho_cutoff=rho_cutoff, & 149 CALL p86_init(rho_cutoff)
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H A D | xc_optx.F | 132 norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho, & 204 norm_drhob=ndrho(2)%array, rho_cutoff=epsilon_rho, &
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H A D | xc_thomas_fermi.F | 139 local_bounds=bo, rho_cutoff=epsilon_rho) 213 rho_cutoff=epsilon_rho, &
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H A D | xc_xlda_hole_t_c_lr.F | 150 local_bounds=bo, rho_cutoff=epsilon_rho) 344 local_bounds=bo, rho_cutoff=epsilon_rho)
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