/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_environment_methods.F | 220 rho_nlcc, rho_nlcc_g, spin_embed_pot, & local 232 …NULLIFY (ewald_env, ewald_pw, new_pw_env, external_vxc, rho_core, rho_nlcc, rho_nlcc_g, vee, vppl,… 320 NULLIFY (rho_nlcc) 321 CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc=rho_nlcc) 322 IF (ASSOCIATED(rho_nlcc)) THEN 323 CALL pw_release(rho_nlcc%pw) 324 DEALLOCATE (rho_nlcc) 326 ALLOCATE (rho_nlcc) 328 CALL pw_pool_create_pw(auxbas_pw_pool, rho_nlcc%pw, use_data=REALDATA3D) 329 rho_nlcc%pw%in_space = REALSPACE [all …]
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H A D | qs_vxc.F | 131 TYPE(pw_p_type), POINTER :: rho_nlcc, rho_nlcc_g local 159 rho_nlcc=rho_nlcc, & 283 IF (ASSOCIATED(rho_nlcc)) THEN 286 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor) 310 IF (ASSOCIATED(rho_nlcc)) THEN 313 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor) 667 rho_nlcc=rho_nlcc, & 701 IF (ASSOCIATED(rho_nlcc)) THEN 704 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor) 717 IF (ASSOCIATED(rho_nlcc)) THEN [all …]
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H A D | qs_update_s_mstruct.F | 72 TYPE(pw_p_type), POINTER :: rho_core, rho_nlcc, rho_nlcc_g, vppl local 121 NULLIFY (rho_nlcc, rho_nlcc_g) 122 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g) 123 IF (ASSOCIATED(rho_nlcc)) THEN 124 CALL calculate_rho_nlcc(rho_nlcc, qs_env) 125 CALL pw_transfer(rho_nlcc%pw, rho_nlcc_g%pw)
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H A D | qs_ks_types.F | 178 rho_nlcc => Null(), & component 357 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument 385 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local 467 IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc 611 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument 634 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local 693 IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc 833 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN 834 CALL pw_release(ks_env%rho_nlcc%pw) 835 DEALLOCATE (ks_env%rho_nlcc)
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H A D | atom_upf.F | 73 REAL(dp), DIMENSION(:), ALLOCATABLE :: rho_nlcc component 580 ALLOCATE (pot%rho_nlcc(m)) 581 pot%rho_nlcc = 0.0_dp 588 CALL parser_get_object(parser, pot%rho_nlcc(icount))
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H A D | qs_vxc_atom.F | 111 REAL(dp), DIMENSION(:, :), POINTER :: rho_h, rho_nlcc, rho_s, tau_h, tau_s, & local 277 NULLIFY (rho_nlcc) 278 rho_nlcc => my_kind_set(ikind)%nlcc_pot 279 IF (ASSOCIATED(rho_nlcc)) donlcc = .TRUE. 322 … ir, rho_nlcc(:, 1), rho_h, rho_s, rho_nlcc(:, 2), drho_h, drho_s) 925 ir, rho_nlcc, rho_h, rho_s, drho_nlcc, drho_h, drho_s) 931 REAL(KIND=dp), DIMENSION(:) :: rho_nlcc local 953 rho = rho_nlcc(ir)/xsp
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H A D | qs_ks_methods.F | 244 TYPE(pw_p_type), POINTER :: rho0_s_rs, rho_core, rho_nlcc, vee, & local 262 v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, vee, rho_nlcc, & 285 rho_nlcc=rho_nlcc, & 651 IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces) THEN
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H A D | qs_environment_types.F | 515 …vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, id_nr, local_parti… argument 583 TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g local 811 rho_nlcc=rho_nlcc, &
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H A D | atom_sgp.F | 157 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:)) 307 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:)) 716 ccharge(:) = upf_pot%rho_nlcc(:)
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H A D | qs_collocate_density.F | 146 SUBROUTINE calculate_rho_nlcc(rho_nlcc, qs_env) argument 148 TYPE(pw_p_type), INTENT(INOUT) :: rho_nlcc local 319 CALL rs_pw_transfer(rs_rho, rho_nlcc%pw, rs2pw)
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H A D | atom_utils.F | 785 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), & 788 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), & 791 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_environment_methods.F | 219 rho0_rs, rho_core, rho_nlcc, & local 231 …NULLIFY (ewald_env, ewald_pw, new_pw_env, external_vxc, rho_core, rho_nlcc, rho_nlcc_g, vee, vppl,… 341 NULLIFY (rho_nlcc) 342 CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc=rho_nlcc) 343 IF (ASSOCIATED(rho_nlcc)) THEN 344 CALL pw_release(rho_nlcc%pw) 345 DEALLOCATE (rho_nlcc) 347 ALLOCATE (rho_nlcc) 349 CALL pw_pool_create_pw(auxbas_pw_pool, rho_nlcc%pw, use_data=REALDATA3D) 350 rho_nlcc%pw%in_space = REALSPACE [all …]
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H A D | qs_vxc.F | 131 TYPE(pw_p_type), POINTER :: rho_nlcc, rho_nlcc_g local 159 rho_nlcc=rho_nlcc, & 283 IF (ASSOCIATED(rho_nlcc)) THEN 286 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor) 310 IF (ASSOCIATED(rho_nlcc)) THEN 313 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor) 667 rho_nlcc=rho_nlcc, & 701 IF (ASSOCIATED(rho_nlcc)) THEN 704 CALL pw_axpy(rho_nlcc%pw, rho_r(ispin)%pw, factor) 717 IF (ASSOCIATED(rho_nlcc)) THEN [all …]
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H A D | qs_update_s_mstruct.F | 72 TYPE(pw_p_type), POINTER :: rho_core, rho_nlcc, rho_nlcc_g, vppl local 121 NULLIFY (rho_nlcc, rho_nlcc_g) 122 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g) 123 IF (ASSOCIATED(rho_nlcc)) THEN 124 CALL calculate_rho_nlcc(rho_nlcc, qs_env) 125 CALL pw_transfer(rho_nlcc%pw, rho_nlcc_g%pw)
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H A D | qs_ks_types.F | 178 rho_nlcc => Null(), & component 357 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument 385 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local 467 IF (PRESENT(rho_nlcc)) rho_nlcc => ks_env%rho_nlcc 611 vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, & argument 634 … TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee local 693 IF (PRESENT(rho_nlcc)) ks_env%rho_nlcc => rho_nlcc 833 IF (ASSOCIATED(ks_env%rho_nlcc)) THEN 834 CALL pw_release(ks_env%rho_nlcc%pw) 835 DEALLOCATE (ks_env%rho_nlcc)
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H A D | atom_upf.F | 73 REAL(dp), DIMENSION(:), ALLOCATABLE :: rho_nlcc component 577 ALLOCATE (pot%rho_nlcc(m)) 578 pot%rho_nlcc = 0.0_dp 585 CALL parser_get_object(parser, pot%rho_nlcc(icount))
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H A D | qs_vxc_atom.F | 99 REAL(dp), DIMENSION(:, :), POINTER :: rho_h, rho_nlcc, rho_s, tau_h, tau_s, & local 260 NULLIFY (rho_nlcc) 261 rho_nlcc => qs_kind_set(ikind)%nlcc_pot 262 IF (ASSOCIATED(rho_nlcc)) donlcc = .TRUE. 305 … ir, rho_nlcc(:, 1), rho_h, rho_s, rho_nlcc(:, 2), drho_h, drho_s) 908 ir, rho_nlcc, rho_h, rho_s, drho_nlcc, drho_h, drho_s) 914 REAL(KIND=dp), DIMENSION(:) :: rho_nlcc local 936 rho = rho_nlcc(ir)/xsp
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H A D | qs_ks_methods.F | 239 TYPE(pw_p_type), POINTER :: rho0_s_rs, rho_core, rho_nlcc, vee, & local 258 matrix_vxc, vee, rho_nlcc, ks_env, & 281 rho_nlcc=rho_nlcc, & 636 IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces) THEN
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H A D | qs_environment_types.F | 503 …vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, id_nr, local_parti… argument 571 TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g local 791 rho_nlcc=rho_nlcc, &
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H A D | atom_sgp.F | 157 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:)) 307 errcc = SUM((cgauss(:) - upf_pot%rho_nlcc(:))**2*upf_pot%r(:)**2*upf_pot%rab(:)) 716 ccharge(:) = upf_pot%rho_nlcc(:)
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H A D | atom_utils.F | 785 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), & 788 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), & 791 … CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), &
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H A D | qs_collocate_density.F | 156 SUBROUTINE calculate_rho_nlcc(rho_nlcc, qs_env) argument 158 TYPE(pw_p_type), INTENT(INOUT) :: rho_nlcc local 337 CALL rs_pw_transfer(rs_rho, rho_nlcc%pw, rs2pw)
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