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All-electron configuration removed from the GTH-* data sets

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svn-origin-rev: 1913
This commit is contained in:
Matthias Krack 2003-12-17 13:09:21 +00:00
parent f10a5b3a57
commit ffb0cf8dbb
1 changed files with 9 additions and 41 deletions
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50
src/external_potential_types.F
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@ -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