From da5dcd41b51b0a0a167682e4f002ad2335c36373 Mon Sep 17 00:00:00 2001 From: Patrick Seewald Date: Fri, 10 May 2019 16:31:19 +0200 Subject: [PATCH] MME integrals: bug fix for error estimate --- src/cp_eri_mme_interface.F | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/cp_eri_mme_interface.F b/src/cp_eri_mme_interface.F index d6d9d8ae20..cca82cd3c7 100644 --- a/src/cp_eri_mme_interface.F +++ b/src/cp_eri_mme_interface.F @@ -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