diff --git a/Modules/qes_types.f90 b/Modules/qes_types.f90 index 4bc973cbe..1f393c115 100644 --- a/Modules/qes_types.f90 +++ b/Modules/qes_types.f90 @@ -370,11 +370,11 @@ TYPE :: total_energy_type REAL(DP) :: etxc LOGICAL :: ewald_ispresent REAL(DP) :: ewald - LOGICAL :: demet_ispresent + LOGICAL :: demet_ispresent = .FALSE. REAL(DP) :: demet - LOGICAL :: efieldcorr_ispresent + LOGICAL :: efieldcorr_ispresent = .FALSE. REAL(DP) :: efieldcorr - LOGICAL :: potentiostat_contr_ispresent + LOGICAL :: potentiostat_contr_ispresent = .FALSE. REAL(DP) :: potentiostat_contr ! END TYPE total_energy_type @@ -1152,9 +1152,9 @@ TYPE :: step_type TYPE(matrix_type) :: forces LOGICAL :: stress_ispresent TYPE(matrix_type) :: stress - LOGICAL :: FCP_force_ispresent - REAL(DP) :: FCP_force - LOGICAL :: FCP_tot_charge_ispresent + LOGICAL :: FCP_force_ispresent = .FALSE. + REAL(DP) :: FCP_force + LOGICAL :: FCP_tot_charge_ispresent =.FALSE. REAL(DP) :: FCP_tot_charge ! END TYPE step_type @@ -1190,15 +1190,15 @@ TYPE :: output_type TYPE(magnetization_type) :: magnetization TYPE(total_energy_type) :: total_energy TYPE(band_structure_type) :: band_structure - LOGICAL :: forces_ispresent + LOGICAL :: forces_ispresent = .FALSE. TYPE(matrix_type) :: forces - LOGICAL :: stress_ispresent + LOGICAL :: stress_ispresent = .FALSE. TYPE(matrix_type) :: stress - LOGICAL :: electric_field_ispresent + LOGICAL :: electric_field_ispresent = .FALSE. TYPE(outputElectricField_type) :: electric_field - LOGICAL :: FCP_force_ispresent + LOGICAL :: FCP_force_ispresent = .FALSE. REAL(DP) :: FCP_force - LOGICAL :: FCP_tot_charge_ispresent + LOGICAL :: FCP_tot_charge_ispresent = .FALSE. REAL(DP) :: FCP_tot_charge ! END TYPE output_type diff --git a/PW/src/pw_restart_new.f90 b/PW/src/pw_restart_new.f90 index 1337e03dc..36625b76c 100644 --- a/PW/src/pw_restart_new.f90 +++ b/PW/src/pw_restart_new.f90 @@ -86,7 +86,7 @@ MODULE pw_restart_new USE noncollin_module, ONLY : angle1, angle2, i_cons, mcons, bfield, magtot_nc, & lambda USE ions_base, ONLY : amass - USE funct, ONLY : get_dft_name, get_inlc, get_nonlocc_name, dft_is_nonlocc + USE funct, ONLY : get_dft_short, get_inlc, get_nonlocc_name, dft_is_nonlocc USE kernel_table, ONLY : vdw_table_name USE scf, ONLY : rho USE force_mod, ONLY : lforce, sumfor, force, sigma, lstres @@ -277,7 +277,7 @@ MODULE pw_restart_new ! ... DFT !------------------------------------------------------------------------------- ! - dft_name = get_dft_name() + dft_name = get_dft_short() inlc = get_inlc() ! CALL qexsd_init_dft(output%dft, dft_name, .TRUE., dft_is_hybrid(), & @@ -353,7 +353,9 @@ MODULE pw_restart_new IF (lfcpopt .OR. lfcpdyn ) THEN output%total_energy%potentiostat_contr_ispresent = .TRUE. output%total_energy%potentiostat_contr = ef * tot_charge/e2 + output%FCP_tot_charge_ispresent = .TRUE. output%FCP_tot_charge = tot_charge + output%FCP_force_ispresent = .TRUE. output%FCP_force = fcp_mu - ef END IF !