clean-up: ALLOCATABLE instead of POINTER, descriptions for output fil…

…es, deallocations
cp2k · Feb 24, 2020 · ba79d66 · ba79d66
1 parent 1ead53a
commit ba79d66
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Showing 3 changed files with 16 additions and 10 deletions.
diff --git a/src/commutator_rpnl.F b/src/commutator_rpnl.F
@@ -422,7 +422,8 @@ END SUBROUTINE build_com_rpnl
    SUBROUTINE build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, matrix_rv, matrix_rxrv, &
                                matrix_rrv, ref_point, cell)
 
-      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
+      TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
+         POINTER                                         :: qs_kind_set
       TYPE(neighbor_list_set_p_type), DIMENSION(:), &
          INTENT(IN), POINTER                             :: sab_all, sap_ppnl
       REAL(KIND=dp), INTENT(IN)                          :: eps_ppnl
@@ -447,8 +448,9 @@ SUBROUTINE build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_s
       REAL(KIND=dp), DIMENSION(3)                        :: rab, rf
       REAL(KIND=dp), DIMENSION(:, :, :), POINTER         :: achint, acint, bchint, bcint
       TYPE(alist_type), POINTER                          :: alist_ac, alist_bc
-      TYPE(block_p_type), DIMENSION(:), POINTER          :: blocks_rrv, blocks_rv, blocks_rxrv
-      TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER  :: basis_set
+      TYPE(block_p_type), ALLOCATABLE, DIMENSION(:)      :: blocks_rrv, blocks_rv, blocks_rxrv
+      TYPE(gto_basis_set_p_type), ALLOCATABLE, &
+         DIMENSION(:)                                    :: basis_set
       TYPE(gto_basis_set_type), POINTER                  :: orb_basis_set
       TYPE(sap_int_type), DIMENSION(:), POINTER          :: sap_int
 
@@ -491,6 +493,7 @@ SUBROUTINE build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_s
       nkind = SIZE(qs_kind_set)
 
       !sap_int needs to be shared as multiple threads need to access this
+      NULLIFY (sap_int)
       ALLOCATE (sap_int(nkind*nkind))
       DO i = 1, nkind*nkind
          NULLIFY (sap_int(i)%alist, sap_int(i)%asort, sap_int(i)%aindex)
@@ -568,7 +571,6 @@ SUBROUTINE build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_s
          END IF
 
          ! allocate blocks
-         NULLIFY (blocks_rv, blocks_rxrv, blocks_rrv)
          IF (my_rv) THEN
             ALLOCATE (blocks_rv(3))
          ENDIF

diff --git a/src/qs_moments.F b/src/qs_moments.F
@@ -1760,7 +1760,7 @@ SUBROUTINE qs_moment_locop(qs_env, magnetic, nmoments, reference, ref_point, uni
       TYPE(qs_environment_type), POINTER                 :: qs_env
       LOGICAL, INTENT(IN)                                :: magnetic
       INTEGER, INTENT(IN)                                :: nmoments, reference
-      REAL(dp), DIMENSION(:), POINTER                    :: ref_point
+      REAL(dp), DIMENSION(:), INTENT(IN), POINTER        :: ref_point
       INTEGER, INTENT(IN)                                :: unit_number
       LOGICAL, INTENT(IN), OPTIONAL                      :: vel_reprs, com_nl
 
@@ -2237,7 +2237,7 @@ SUBROUTINE print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic, mmo
          IF (PRESENT(mmom)) THEN
             IF (nmom >= 1) THEN
                dd = SQRT(SUM(mmom(1:3)**2))
-               WRITE (unit_number, "(T3,A)") "Magnetic Dipole Moment (only orbital contrib.) [a.u.]"
+               WRITE (unit_number, "(T3,A)") "Orbital angular momentum [a. u.]"
                WRITE (unit_number, "(T5,3(A,A,F14.8,1X),T60,A,T67,F14.8)") &
                   (TRIM(rlab(i + 1)), "=", mmom(i), i=1, 3), "Total=", dd
             END IF
@@ -2284,7 +2284,7 @@ SUBROUTINE print_moments_nl(unit_number, nmom, rlab, mmom, rmom_vel)
          IF (PRESENT(mmom)) THEN
             IF (nmom >= 1) THEN
                dd = SQRT(SUM(mmom(1:3)**2))
-               WRITE (unit_number, "(T3,A)") "Orbital angular momentum [a.u.] incl. com_nl"
+               WRITE (unit_number, "(T3,A)") "Orbital angular momentum incl. com_nl [a. u.]"
                WRITE (unit_number, "(T5,3(A,A,D14.8,1X),T60,A,T67,F14.8)") &
                   (TRIM(rlab(i + 1)), "=", mmom(i), i=1, 3), "Total=", dd
             END IF
@@ -2294,11 +2294,11 @@ SUBROUTINE print_moments_nl(unit_number, nmom, rlab, mmom, rmom_vel)
                SELECT CASE (l)
                CASE (1)
                   dd = SQRT(SUM(rmom_vel(1:3)**2))
-                  WRITE (unit_number, "(T3,A)") "Expectation value of momentum operator [a. u.] incl. com_nl"
+                  WRITE (unit_number, "(T3,A)") "Expectation value of momentum operator incl. com_nl [a. u.]"
                   WRITE (unit_number, "(T5,3(A,A,D14.8,1X),T60,A,T67,F14.8)") &
                      (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=1, 3), "Total=", dd
                CASE (2)
-                  WRITE (unit_number, "(T3,A)") "Expectation value of quadrupole operator in vel. repr. [a. u.] incl. com_nl"
+                  WRITE (unit_number, "(T3,A)") "Expectation value of quadrupole operator in vel. repr. incl. com_nl [a. u.]"
                   WRITE (unit_number, "(T17,3(A,A,D14.8,9X))") &
                      (TRIM(rlab(i + 1)), "=", rmom_vel(i), i=4, 6)
                   WRITE (unit_number, "(T17,3(A,A,D14.8,9X))") &

diff --git a/src/sap_kind_types.F b/src/sap_kind_types.F
@@ -308,7 +308,8 @@ SUBROUTINE build_sap_ints(sap_int, sap_ppnl, qs_kind_set, nder, moment_mode, ref
       TYPE(clist_type), POINTER                          :: clist
       TYPE(gth_potential_p_type), DIMENSION(:), POINTER  :: gpotential
       TYPE(gth_potential_type), POINTER                  :: gth_potential
-      TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER  :: basis_set
+      TYPE(gto_basis_set_p_type), ALLOCATABLE, &
+         DIMENSION(:)                                    :: basis_set
       TYPE(gto_basis_set_type), POINTER                  :: orb_basis_set
       TYPE(sgp_potential_p_type), DIMENSION(:), POINTER  :: spotential
       TYPE(sgp_potential_type), POINTER                  :: sgp_potential
@@ -345,6 +346,7 @@ SUBROUTINE build_sap_ints(sap_int, sap_ppnl, qs_kind_set, nder, moment_mode, ref
       ldai = ncoset(maxl + nder + 1)
 
       !set up direct access to basis and potential
+      NULLIFY (gpotential, spotential)
       ALLOCATE (basis_set(nkind), gpotential(nkind), spotential(nkind))
       DO ikind = 1, nkind
          CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
@@ -615,6 +617,8 @@ SUBROUTINE build_sap_ints(sap_int, sap_ppnl, qs_kind_set, nder, moment_mode, ref
 
 !$OMP END PARALLEL
 
+      DEALLOCATE (basis_set)
+
       CALL timestop(handle)
 
    END SUBROUTINE build_sap_ints