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Remove unnecessary stats from ALLOCATE in qs_rho_atom_methods.F
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@oschuett
oschuett committed Feb 12, 2023
1 parent 91b75ff commit 239d071
Showing 1 changed file with 18 additions and 35 deletions.
53 changes: 18 additions & 35 deletions src/qs_rho_atom_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -111,8 +111,8 @@ SUBROUTINE calculate_rho_atom(para_env, rho_atom_set, qs_kind, atom_list, &
CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_atom'

INTEGER :: damax_iso_not0_local, handle, i, i1, i2, iat, iatom, icg, ipgf1, ipgf2, ir, &
iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, iso2_first, iso2_last, istat, j, l, &
l1, l2, l_iso, l_sub, l_sum, lmax12, lmax_expansion, lmin12, m1s, m2s, max_iso_not0, &
iset1, iset2, iso, iso1, iso1_first, iso1_last, iso2, iso2_first, iso2_last, j, l, l1, &
l2, l_iso, l_sub, l_sum, lmax12, lmax_expansion, lmin12, m1s, m2s, max_iso_not0, &
max_iso_not0_local, max_s_harm, maxl, maxso, mepos, n1s, n2s, nr, nset, num_pe, size1, &
size2
INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list, dacg_n_list
Expand Down Expand Up @@ -168,9 +168,7 @@ SUBROUTINE calculate_rho_atom(para_env, rho_atom_set, qs_kind, atom_list, &
ALLOCATE (done_vgg(0:2*maxl, 0:indso(1, max_iso_not0)))
ALLOCATE (int1(nr), int2(nr))
ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm), &
dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm), &
STAT=istat)
CPASSERT(istat == 0)
dacg_list(2, nsoset(maxl)**2, max_s_harm), dacg_n_list(max_s_harm))

DO iat = bo(1), bo(2)
iatom = atom_list(iat)
Expand Down Expand Up @@ -431,9 +429,9 @@ SUBROUTINE calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, o

CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_atom_coeff'

INTEGER :: bo(2), handle, i, iac, iatom, ibc, icol, ikind, img, irow, ispin, istat, jatom, &
jkind, kac, katom, kbc, kkind, len_CPC, len_PC1, max_gau, max_nsgf, mepos, n_cont_a, &
n_cont_b, nat_kind, natom, nimages, nkind, nsatbas, nsoctot, nspins, num_pe
INTEGER :: bo(2), handle, i, iac, iatom, ibc, icol, ikind, img, irow, ispin, jatom, jkind, &
kac, katom, kbc, kkind, len_CPC, len_PC1, max_gau, max_nsgf, mepos, n_cont_a, n_cont_b, &
nat_kind, natom, nimages, nkind, nsatbas, nsoctot, nspins, num_pe
INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
INTEGER, DIMENSION(3) :: cell_b
INTEGER, DIMENSION(:), POINTER :: a_list, list_a, list_b
Expand Down Expand Up @@ -539,8 +537,7 @@ SUBROUTINE calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, o
!$OMP , natom, locks, number_of_locks &
!$OMP ) &
!$OMP PRIVATE( p_block_spin, ispin &
!$OMP , p_matrix, istat &
!$OMP , mepos &
!$OMP , p_matrix, mepos &
!$OMP , ikind, jkind, iatom, jatom &
!$OMP , cell_b, rab, basis_1c &
!$OMP , basis_set_a, basis_set_b &
Expand All @@ -558,8 +555,7 @@ SUBROUTINE calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, o
!$OMP )

ALLOCATE (p_block_spin(nspins))
ALLOCATE (p_matrix(max_nsgf, max_nsgf), STAT=istat)
CPASSERT(istat == 0)
ALLOCATE (p_matrix(max_nsgf, max_nsgf))

!$OMP SINGLE
!$ number_of_locks = nspins*natom
Expand Down Expand Up @@ -928,9 +924,9 @@ SUBROUTINE allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_se
CHARACTER(len=*), PARAMETER :: routineN = 'allocate_rho_atom_internals'

INTEGER :: bo(2), handle, iat, iatom, ikind, ispin, &
istat, max_iso_not0, maxso, mepos, &
nat, natom, nsatbas, nset, nsotot, &
nspins, num_pe
max_iso_not0, maxso, mepos, nat, &
natom, nsatbas, nset, nsotot, nspins, &
num_pe
INTEGER, DIMENSION(:), POINTER :: atom_list
LOGICAL :: paw_atom
TYPE(gto_basis_set_type), POINTER :: basis_1c
Expand Down Expand Up @@ -977,22 +973,17 @@ SUBROUTINE allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_se
ALLOCATE (rho_atom_set(iatom)%vrho_rad_h(nspins))
ALLOCATE (rho_atom_set(iatom)%vrho_rad_s(nspins))

istat = 0
ALLOCATE (rho_atom_set(iatom)%cpc_h(nspins), &
rho_atom_set(iatom)%cpc_s(nspins), &
rho_atom_set(iatom)%drho_rad_h(nspins), &
rho_atom_set(iatom)%drho_rad_s(nspins), &
rho_atom_set(iatom)%rho_rad_h_d(3, nspins), &
rho_atom_set(iatom)%rho_rad_s_d(3, nspins), &
STAT=istat)
CPASSERT(istat == 0)
rho_atom_set(iatom)%rho_rad_s_d(3, nspins))

IF (paw_atom) THEN
DO ispin = 1, nspins
ALLOCATE (rho_atom_set(iatom)%cpc_h(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
rho_atom_set(iatom)%cpc_s(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
STAT=istat)
CPASSERT(istat == 0)
rho_atom_set(iatom)%cpc_s(ispin)%r_coef(1:nsatbas, 1:nsatbas))

rho_atom_set(iatom)%cpc_h(ispin)%r_coef = 0.0_dp
rho_atom_set(iatom)%cpc_s(ispin)%r_coef = 0.0_dp
Expand All @@ -1007,9 +998,7 @@ SUBROUTINE allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_se
DO iat = bo(1), bo(2)
iatom = atom_list(iat)
ALLOCATE (rho_atom_set(iatom)%ga_Vlocal_gb_h(nspins), &
rho_atom_set(iatom)%ga_Vlocal_gb_s(nspins), &
STAT=istat)
CPASSERT(istat == 0)
rho_atom_set(iatom)%ga_Vlocal_gb_s(nspins))
IF (paw_atom) THEN
DO ispin = 1, nspins
CALL reallocate(rho_atom_set(iatom)%ga_Vlocal_gb_h(ispin)%r_coef, &
Expand Down Expand Up @@ -1045,34 +1034,28 @@ SUBROUTINE allocate_rho_atom_rad(rho_atom_set, iatom, ispin, nr, max_iso_not0)

CHARACTER(len=*), PARAMETER :: routineN = 'allocate_rho_atom_rad'

INTEGER :: handle, istat, j
INTEGER :: handle, j

CALL timeset(routineN, handle)

ALLOCATE (rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef(1:nr, 1:max_iso_not0), &
rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef(1:nr, 1:max_iso_not0), &
rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef(1:nr, 1:max_iso_not0), &
rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef(1:nr, 1:max_iso_not0), &
STAT=istat)
CPASSERT(istat == 0)
rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef(1:nr, 1:max_iso_not0))

rho_atom_set(iatom)%rho_rad_h(ispin)%r_coef = 0.0_dp
rho_atom_set(iatom)%rho_rad_s(ispin)%r_coef = 0.0_dp
rho_atom_set(iatom)%vrho_rad_h(ispin)%r_coef = 0.0_dp
rho_atom_set(iatom)%vrho_rad_s(ispin)%r_coef = 0.0_dp

ALLOCATE (rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef(nr, max_iso_not0), &
rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef(nr, max_iso_not0), &
STAT=istat)
CPASSERT(istat == 0)
rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef(nr, max_iso_not0))
rho_atom_set(iatom)%drho_rad_h(ispin)%r_coef = 0.0_dp
rho_atom_set(iatom)%drho_rad_s(ispin)%r_coef = 0.0_dp

DO j = 1, 3
ALLOCATE (rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef(nr, max_iso_not0), &
rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef(nr, max_iso_not0), &
STAT=istat)
CPASSERT(istat == 0)
rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef(nr, max_iso_not0))
rho_atom_set(iatom)%rho_rad_h_d(j, ispin)%r_coef = 0.0_dp
rho_atom_set(iatom)%rho_rad_s_d(j, ispin)%r_coef = 0.0_dp
END DO
Expand Down

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