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Searched refs:screening_parameter (Results 1 – 25 of 28) sorted by relevance

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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dhfx_types.F370 TYPE(hfx_screening_type) :: screening_parameter component
529 actual_x_data%screening_parameter%eps_schwarz = real_val
531 actual_x_data%screening_parameter%eps_schwarz_forces = real_val
533 actual_x_data%screening_parameter%do_p_screening_forces = logic_val
535 actual_x_data%screening_parameter%do_initial_p_screening = logic_val
567 CALL erfc_cutoff(actual_x_data%screening_parameter%eps_schwarz, &
738 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
739 actual_x_data%screening_parameter%do_p_screening_forces) THEN
1157 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
1158 actual_x_data%screening_parameter%do_p_screening_forces) THEN
[all …]
H A Dhfx_energy_potential.F240 TYPE(hfx_screening_type) :: screening_parameter local
429 screening_parameter = actual_x_data%screening_parameter
468 do_p_screening = screening_parameter%do_initial_p_screening
616 IF (do_p_screening .OR. screening_parameter%do_p_screening_forces) THEN
620 IF (screening_parameter%do_p_screening_forces) THEN
646 IF (screening_parameter%do_p_screening_forces) THEN
684 eps_schwarz = screening_parameter%eps_schwarz
1834 IF (screening_parameter%do_p_screening_forces) THEN
1840 IF (do_p_screening .OR. screening_parameter%do_p_screening_forces) THEN
1844 IF (screening_parameter%do_p_screening_forces) THEN
H A Dhfx_derivatives.F209 TYPE(hfx_screening_type) :: screening_parameter local
371 screening_parameter = actual_x_data%screening_parameter
406 eps_schwarz = screening_parameter%eps_schwarz_forces
414 screen_pmat_forces = screening_parameter%do_p_screening_forces
H A Dmp2_cphf.F372 restore_p_screen = qs_env%x_data(1, 1)%screening_parameter%do_initial_p_screening
373 IF (qs_env%x_data(1, 1)%screening_parameter%do_initial_p_screening) THEN
H A Dmp2_ri_libint.F1154 eps_schwarz = actual_x_data%screening_parameter%eps_schwarz
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dxc_gga_drivers.f90444 REAL(DP) :: screening_parameter, gau_parameter local
459 IF (igcx == 12) screening_parameter = get_screening_parameter()
538 CALL pbexsr( rho, grho, sxsr, v1xsr, v2xsr, screening_parameter )
802 REAL(DP) :: screening_parameter, gau_parameter local
823 IF (igcx == 12 .AND. exx_started) screening_parameter = get_screening_parameter()
908 v2xsr(1), screening_parameter )
910 v2xsr(2), screening_parameter )
H A Dfunct.f90358 REAL(DP):: screening_parameter = 0.0_DP variable
1120 screening_parameter = 0.106_DP
1276 screening_parameter = scrparm_
1278 & screening_parameter
1283 get_screening_parameter = screening_parameter
H A Dqexsd_copy.f90310 dft_name, nq1, nq2, nq3, ecutfock, exx_fraction, screening_parameter, & argument
329 REAL(dp), INTENT(inout) :: ecutfock, exx_fraction, screening_parameter, & local
359 screening_parameter = dft_obj%hybrid%screening_parameter
H A Dinput_parameters.f90431 REAL(DP) :: screening_parameter = -1.0_DP variable
641 exx_fraction, screening_parameter, ref_alat, & local
H A Dqexsd_init.f90382 …exsd_init_hybrid ( obj, dft_is_hybrid, nq1, nq2, nq3, ecutfock, exx_fraction, screening_parameter,& argument
388 … REAL(DP),OPTIONAL,INTENT(IN) :: ecutfock, exx_fraction, screening_parameter, ecutvcut,& local
404 screening_parameter, exxdiv_treatment, x_gamma_extrapolation, ecutvcut,&
H A Dqes_init_module.f90940 …SUBROUTINE qes_init_hybrid(obj, tagname, qpoint_grid, ecutfock, exx_fraction, screening_parameter,& argument
951 REAL(DP),OPTIONAL,INTENT(IN) :: screening_parameter local
979 IF ( PRESENT(screening_parameter)) THEN
981 obj%screening_parameter = screening_parameter
H A Dqes_types_module.f90507 REAL(DP) :: screening_parameter component
H A Dread_namelists.f90833 CALL mp_bcast( screening_parameter, ionode_id, intra_image_comm )
H A Dqes_write_module.f90717 CALL xml_addCharacters(xp, obj%screening_parameter, fmt='s16')
H A Dqes_bcast_module.f90687 CALL mp_bcast(obj%screening_parameter, ionode_id, comm)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dhfx_types.F488 TYPE(hfx_screening_type) :: screening_parameter component
663 actual_x_data%screening_parameter%eps_schwarz = real_val
665 actual_x_data%screening_parameter%eps_schwarz_forces = real_val
667 actual_x_data%screening_parameter%do_p_screening_forces = logic_val
669 actual_x_data%screening_parameter%do_initial_p_screening = logic_val
701 CALL erfc_cutoff(actual_x_data%screening_parameter%eps_schwarz, &
872 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
873 actual_x_data%screening_parameter%do_p_screening_forces) THEN
1042 ri_data%eps_schwarz = x_data%screening_parameter%eps_schwarz
1824 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
[all …]
H A Dhfx_energy_potential.F240 TYPE(hfx_screening_type) :: screening_parameter local
429 screening_parameter = actual_x_data%screening_parameter
468 do_p_screening = screening_parameter%do_initial_p_screening
616 IF (do_p_screening .OR. screening_parameter%do_p_screening_forces) THEN
620 IF (screening_parameter%do_p_screening_forces) THEN
646 IF (screening_parameter%do_p_screening_forces) THEN
684 eps_schwarz = screening_parameter%eps_schwarz
1834 IF (screening_parameter%do_p_screening_forces) THEN
1840 IF (do_p_screening .OR. screening_parameter%do_p_screening_forces) THEN
1844 IF (screening_parameter%do_p_screening_forces) THEN
H A Dhfx_derivatives.F212 TYPE(hfx_screening_type) :: screening_parameter local
377 screening_parameter = actual_x_data%screening_parameter
412 eps_schwarz = screening_parameter%eps_schwarz_forces
420 screen_pmat_forces = screening_parameter%do_p_screening_forces
H A Dmp2_cphf.F372 restore_p_screen = qs_env%x_data(1, 1)%screening_parameter%do_initial_p_screening
373 IF (qs_env%x_data(1, 1)%screening_parameter%do_initial_p_screening) THEN
H A Dmp2_ri_libint.F1154 eps_schwarz = actual_x_data%screening_parameter%eps_schwarz
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dpw_init_qexsd_input.f9026 … screening_parameter, exx_fraction, x_gamma_extrapolation, exxdiv_treatment, &
194 IF (screening_parameter > 0.0_DP) THEN
195 scr_par_ = screening_parameter
H A Dinput.f90255 exx_fraction, screening_parameter, ecutfock, &
1625 IF (screening_parameter >= 0.0_DP) &
1626 & CALL set_screening_parameter (screening_parameter)
H A Dpw_restart_new.f901018 REAL(dp) :: exx_fraction, screening_parameter local
1085 dft_name, nq1, nq2, nq3, ecutfock, exx_fraction, screening_parameter, &
1098 CALL set_screening_parameter ( screening_parameter )
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dcp_restart_new.f90667 REAL(dp):: exx_fraction, screening_parameter, ecutfock, ecutvcut,local_thr local
770 nq1, nq2, nq3, ecutfock, exx_fraction, screening_parameter, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/GUI/PWgui/modules/pw/
H A Dpw.tcl639 var screening_parameter {

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