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MME integrals: bug fix for error estimate

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Patrick Seewald 2019-05-10 16:31:19 +02:00
parent dc61719094
commit da5dcd41b5
1 changed files with 7 additions and 6 deletions
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13
src/cp_eri_mme_interface.F
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@ -450,7 +450,7 @@ CONTAINS
routineP = moduleN//':'//routineN
CHARACTER(len=default_string_length) :: basis_type
INTEGER :: handle, i, ibasis, ikind, iset, j, l_m, &
INTEGER :: handle, ibasis, ikind, ipgf, iset, l_m, &
l_zet, nbasis, nkind, nset
INTEGER, DIMENSION(:), POINTER :: npgf
REAL(KIND=dp) :: zet_m
@ -480,7 +480,7 @@ CONTAINS
CPASSERT(ASSOCIATED(basis_set))
npgf => basis_set%npgf
nset = basis_set%nset
l_m = MAX(l_m, MAXVAL(basis_set%l(:, :)))
l_m = MAX(l_m, MAXVAL(basis_set%lmax(:)))
DO iset = 1, nset
zet_m = MAX(zet_m, MAXVAL(basis_set%zet(1:npgf(iset), iset)))
IF (zet_mm .LT. 0.0_dp) THEN
@ -502,10 +502,11 @@ CONTAINS
ENDIF
CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set, &
basis_type=basis_type)
DO i = LBOUND(basis_set%l, 1), UBOUND(basis_set%l, 1)
DO j = LBOUND(basis_set%l, 2), UBOUND(basis_set%l, 2)
IF (ABS(zet_m-basis_set%zet(i, j)) .LE. (zet_m*1.0E-12_dp) .AND. (basis_set%l(i, j) .GT. l_zet)) THEN
l_zet = basis_set%l(i, j)
DO iset = 1, basis_set%nset
DO ipgf = 1, basis_set%npgf(iset)
IF (ABS(zet_m-basis_set%zet(ipgf, iset)) .LE. (zet_m*1.0E-12_dp) &
.AND. (basis_set%lmax(iset) .GT. l_zet)) THEN
l_zet = basis_set%lmax(iset)
ENDIF
ENDDO
ENDDO