| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_rho0_types.F | 60 TYPE(pw_p_type), POINTER :: rho0_s_rs, & component
210 NULLIFY (rho0%rho0_s_rs)
402 IF (ASSOCIATED(rho0%rho0_s_rs)) THEN
403 CALL pw_release(rho0%rho0_s_rs%pw)
404 DEALLOCATE (rho0%rho0_s_rs)
448 max_rpgf0_s, rho0_s_rs, rho0_s_gs) argument
463 TYPE(pw_p_type), OPTIONAL, POINTER :: rho0_s_rs, rho0_s_gs local
475 IF (PRESENT(rho0_s_rs)) rho0_s_rs => rho0_mpole%rho0_s_rs
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| H A D | qs_ks_qmmm_methods.F | 166 TYPE(pw_p_type), POINTER :: rho0_s_rs local
189 rho0_s_rs=rho0_s_rs)
190 CPASSERT(ASSOCIATED(rho0_s_rs))
191 qmmm_energy = qmmm_energy + pw_integral_ab(rho0_s_rs%pw, v_qmmm%pw)
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| H A D | qs_rho0_ggrid.F | 119 rho0_s_rs local
133 NULLIFY (dft_control, pw_env, particle_set, para_env, cell, rho0_s_gs, rho0_s_rs)
147 NULLIFY (rho0_s_gs, rho0_s_rs)
151 rho0_s_rs=rho0_s_rs)
263 CALL pw_transfer(rho0_r_tmp%pw, rho0_s_rs%pw)
267 CALL pw_transfer(rho0_s_rs%pw, rho0_s_gs%pw)
301 rho_rs => rho0_mpole%rho0_s_rs
312 rho0_mpole%rho0_s_rs => rho_rs
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| H A D | qs_environment_types.F | 522 … rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, & argument
610 TYPE(pw_p_type), OPTIONAL, POINTER :: rho0_s_rs, rho0_s_gs local
753 IF (PRESENT(rho0_s_rs)) THEN
756 rho0_s_rs => rho0_m%rho0_s_rs
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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
495 rho0_s_rs=rho0_s_rs)
496 CPASSERT(ASSOCIATED(rho0_s_rs))
497 ee_ener = ee_ener + pw_integral_ab(rho0_s_rs%pw, vee%pw)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_rho0_types.F | 60 TYPE(pw_p_type), POINTER :: rho0_s_rs, & component
210 NULLIFY (rho0%rho0_s_rs)
402 IF (ASSOCIATED(rho0%rho0_s_rs)) THEN
403 CALL pw_release(rho0%rho0_s_rs%pw)
404 DEALLOCATE (rho0%rho0_s_rs)
448 max_rpgf0_s, rho0_s_rs, rho0_s_gs) argument
463 TYPE(pw_p_type), OPTIONAL, POINTER :: rho0_s_rs, rho0_s_gs local
475 IF (PRESENT(rho0_s_rs)) rho0_s_rs => rho0_mpole%rho0_s_rs
|
| H A D | qs_ks_qmmm_methods.F | 166 TYPE(pw_p_type), POINTER :: rho0_s_rs local
189 rho0_s_rs=rho0_s_rs)
190 CPASSERT(ASSOCIATED(rho0_s_rs))
191 qmmm_energy = qmmm_energy + pw_integral_ab(rho0_s_rs%pw, v_qmmm%pw)
|
| H A D | qs_rho0_ggrid.F | 118 rho0_s_rs local
132 NULLIFY (dft_control, pw_env, particle_set, para_env, cell, rho0_s_gs, rho0_s_rs)
146 NULLIFY (rho0_s_gs, rho0_s_rs)
150 rho0_s_rs=rho0_s_rs)
270 CALL pw_transfer(rho0_r_tmp%pw, rho0_s_rs%pw)
274 CALL pw_transfer(rho0_s_rs%pw, rho0_s_gs%pw)
314 rho_rs => rho0_mpole%rho0_s_rs
325 rho0_mpole%rho0_s_rs => rho_rs
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| H A D | qs_environment_methods.F | 267 rho0_rs => rho0_mpole%rho0_s_rs
277 rho0_mpole%rho0_s_rs => rho0_rs
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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
486 rho0_s_rs=rho0_s_rs)
487 CPASSERT(ASSOCIATED(rho0_s_rs))
488 ee_ener = ee_ener + pw_integral_ab(rho0_s_rs%pw, vee%pw)
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| H A D | qs_environment_types.F | 510 … rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, & argument
597 TYPE(pw_p_type), OPTIONAL, POINTER :: rho0_s_rs, rho0_s_gs local
733 IF (PRESENT(rho0_s_rs)) THEN
736 rho0_s_rs => rho0_m%rho0_s_rs
|