diff --git a/src/external_potential_types.F b/src/external_potential_types.F index f3b01f8241..b07a7cd1f9 100644 --- a/src/external_potential_types.F +++ b/src/external_potential_types.F @@ -89,8 +89,7 @@ MODULE external_potential_types nexp_ppl,nppnl,& nprj_ppnl_max,z,zeff REAL(KIND = dp), DIMENSION(:), POINTER :: alpha_ppnl,cexp_ppl - INTEGER, DIMENSION(:), POINTER :: all_elec_conf,& - elec_conf,nprj_ppnl + INTEGER, DIMENSION(:), POINTER :: elec_conf,nprj_ppnl REAL(KIND = dp), DIMENSION(:,:), POINTER :: cprj,cprj_ppnl,vprj_ppnl REAL(KIND = dp), DIMENSION(:,:,:), POINTER :: hprj_ppnl END TYPE gth_potential_type @@ -276,7 +275,6 @@ CONTAINS NULLIFY (potential%alpha_ppnl) NULLIFY (potential%cexp_ppl) - NULLIFY (potential%all_elec_conf) NULLIFY (potential%elec_conf) NULLIFY (potential%nprj_ppnl) NULLIFY (potential%cprj) @@ -415,10 +413,6 @@ CONTAINS IF (istat /= 0) CALL stop_memory(routine_name,module_name,__LINE__,& "potential%elec_conf") - DEALLOCATE (potential%all_elec_conf,STAT=istat) - IF (istat /= 0) CALL stop_memory(routine_name,module_name,__LINE__,& - "potential%all_elec_conf") - ! *** Deallocate the parameters of the local part *** IF (potential%nexp_ppl > 0) THEN @@ -585,8 +579,8 @@ CONTAINS core_charge_radius,ppl_radius,ppnl_radius,& lppnl,lprj_ppnl_max,nexp_ppl,nppnl,& nprj_ppnl_max,z,zeff,ppl_present,ppnl_present,& - alpha_ppnl,cexp_ppl,all_elec_conf,elec_conf,& - nprj_ppnl,cprj,cprj_ppnl,vprj_ppnl,hprj_ppnl) + alpha_ppnl,cexp_ppl,elec_conf,nprj_ppnl,cprj,& + cprj_ppnl,vprj_ppnl,hprj_ppnl) ! Purpose: Get informations about a GTH potential data set. @@ -608,8 +602,7 @@ CONTAINS LOGICAL, OPTIONAL, INTENT(OUT) :: ppl_present,ppnl_present REAL(KIND = dp), DIMENSION(:), OPTIONAL,& POINTER :: alpha_ppnl,cexp_ppl - INTEGER, DIMENSION(:), OPTIONAL, POINTER :: all_elec_conf,& - elec_conf,nprj_ppnl + INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf,nprj_ppnl REAL(KIND = dp), DIMENSION(:,:), OPTIONAL,& POINTER :: cprj,cprj_ppnl,vprj_ppnl REAL(KIND = dp), DIMENSION(:,:,:), OPTIONAL,& @@ -644,7 +637,6 @@ CONTAINS IF (PRESENT(ppnl_present)) ppnl_present = (potential%nppnl > 0) IF (PRESENT(alpha_ppnl)) alpha_ppnl => potential%alpha_ppnl IF (PRESENT(cexp_ppl)) cexp_ppl => potential%cexp_ppl - IF (PRESENT(all_elec_conf)) all_elec_conf => potential%all_elec_conf IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf IF (PRESENT(nprj_ppnl)) nprj_ppnl => potential%nprj_ppnl IF (PRESENT(cprj)) cprj => potential%cprj @@ -1139,29 +1131,7 @@ CONTAINS IF ((INDEX(line2,symbol2(:strlen1)) > 0).AND.& (INDEX(line2,apname2(:strlen2)) > 0)) THEN -! *** Read the all-electron configuration *** - - NULLIFY (elec_conf) - - l = 0 - CALL reallocate(elec_conf,0,l) - CALL read_object(elec_conf(l),newline=.TRUE.) - DO WHILE (test_object() == "INT") - l = l + 1 - CALL reallocate(elec_conf,0,l) - CALL read_object(elec_conf(l)) - END DO - - CALL reallocate(potential%all_elec_conf,0,l) - potential%all_elec_conf(:) = elec_conf(:) - - potential%z = SUM(elec_conf) - - DEALLOCATE (elec_conf,STAT=istat) - IF (istat /= 0) CALL stop_memory(routine_name,module_name,__LINE__,& - "elec_conf (1)") - -! *** Read the electronic configuration of the GTH-pseudo atom *** +! *** Read the electronic configuration *** l = 0 CALL reallocate(elec_conf,0,l) @@ -1179,7 +1149,7 @@ CONTAINS DEALLOCATE (elec_conf,STAT=istat) IF (istat /= 0) CALL stop_memory(routine_name,module_name,__LINE__,& - "elec_conf (2)") + "elec_conf") ! *** Read r(loc) to define the exponent of the core charge *** ! *** distribution and calculate the corresponding coefficient *** @@ -1420,8 +1390,8 @@ CONTAINS ccore_charge,cerf_ppl,core_charge_radius,& ppl_radius,ppnl_radius,lppnl,lprj_ppnl_max,& nexp_ppl,nppnl,nprj_ppnl_max,z,zeff,alpha_ppnl,& - cexp_ppl,all_elec_conf,elec_conf,nprj_ppnl,& - cprj,cprj_ppnl,vprj_ppnl,hprj_ppnl) + cexp_ppl,elec_conf,nprj_ppnl,cprj,cprj_ppnl,& + vprj_ppnl,hprj_ppnl) ! Purpose: Get the components of a GTH potential data set. @@ -1442,8 +1412,7 @@ CONTAINS nprj_ppnl_max,z,zeff REAL(KIND = dp), DIMENSION(:), OPTIONAL,& POINTER :: alpha_ppnl,cexp_ppl - INTEGER, DIMENSION(:), OPTIONAL, POINTER :: all_elec_conf,& - elec_conf,nprj_ppnl + INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf,nprj_ppnl REAL(KIND = dp), DIMENSION(:,:), OPTIONAL,& POINTER :: cprj,cprj_ppnl,vprj_ppnl REAL(KIND = dp), DIMENSION(:,:,:), OPTIONAL,& @@ -1476,7 +1445,6 @@ CONTAINS IF (PRESENT(zeff)) potential%zeff = zeff IF (PRESENT(alpha_ppnl)) potential%alpha_ppnl => alpha_ppnl IF (PRESENT(cexp_ppl)) potential%cexp_ppl => cexp_ppl - IF (PRESENT(all_elec_conf)) potential%all_elec_conf => all_elec_conf IF (PRESENT(elec_conf)) potential%elec_conf => elec_conf IF (PRESENT(nprj_ppnl)) potential%nprj_ppnl => nprj_ppnl IF (PRESENT(cprj)) potential%cprj => cprj