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Searched refs:rho_cutoff (Results 1 – 25 of 639) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxc_pot_saop.F862 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 …]
H A Dqs_elf_methods.F56 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
H A Doptimize_embedding_potential.F2585 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxc_pot_saop.F847 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 …]
H A Dqs_elf_methods.F56 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
H A Doptimize_embedding_potential.F2585 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_rho_set_types.F92 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
H A Dxc_sr_lda.F133 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 …]
H A Dxc_perdew_wang.F151 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)
H A Dxc_perdew_zunger.F145 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)
H A Dxc.F897 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 …]
H A Dxc_perdew86.F126 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)
H A Dxc_optx.F132 norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho, &
204 norm_drhob=ndrho(2)%array, rho_cutoff=epsilon_rho, &
H A Dxc_thomas_fermi.F139 local_bounds=bo, rho_cutoff=epsilon_rho)
213 rho_cutoff=epsilon_rho, &
H A Dxc_xlda_hole_t_c_lr.F150 local_bounds=bo, rho_cutoff=epsilon_rho)
344 local_bounds=bo, rho_cutoff=epsilon_rho)
H A Dxc_ke_gga.F183 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_rho_set_types.F92 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
H A Dxc_sr_lda.F133 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 …]
H A Dxc_perdew_wang.F151 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)
H A Dxc_perdew_zunger.F145 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)
H A Dxc.F897 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 …]
H A Dxc_perdew86.F126 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)
H A Dxc_optx.F132 norm_drho=norm_drho, local_bounds=bo, rho_cutoff=epsilon_rho, &
204 norm_drhob=ndrho(2)%array, rho_cutoff=epsilon_rho, &
H A Dxc_thomas_fermi.F139 local_bounds=bo, rho_cutoff=epsilon_rho)
213 rho_cutoff=epsilon_rho, &
H A Dxc_xlda_hole_t_c_lr.F150 local_bounds=bo, rho_cutoff=epsilon_rho)
344 local_bounds=bo, rho_cutoff=epsilon_rho)

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