diff --git a/src/dftd3/output.f90 b/src/dftd3/output.f90 index ea4e1b9d..1ddbde06 100644 --- a/src/dftd3/output.f90 +++ b/src/dftd3/output.f90 @@ -289,8 +289,11 @@ subroutine ascii_damping_param(unit, param, method) if (present(method)) then write(unit, '(a, "-")', advance="no") method end if - write(unit, '(a)') & - & trim(merge("D3(0)-ATM", "D3(0) ", abs(param%s9) > 0)) + if (abs(param%s9) > 0) then + write(unit, '(a)') "D3(0)-ATM" + else + write(unit, '(a)') "D3(0)" + end if write(unit, '(20("-"))') write(unit, '(a4, t10, f10.4)') & & "s6", param%s6, & @@ -306,8 +309,11 @@ subroutine ascii_damping_param(unit, param, method) if (present(method)) then write(unit, '(a, "-")', advance="no") method end if - write(unit, '(a)') & - & trim(merge("D3(0M)-ATM", "D3(0M) ", abs(param%s9) > 0)) + if (abs(param%s9) > 0) then + write(unit, '(a)') "D3(0M)-ATM" + else + write(unit, '(a)') "D3(0M)" + end if write(unit, '(20("-"))') write(unit, '(a5, t10, f10.4)') & & "s6", param%s6, & @@ -324,8 +330,11 @@ subroutine ascii_damping_param(unit, param, method) if (present(method)) then write(unit, '(a, "-")', advance="no") method end if - write(unit, '(a)') & - & trim(merge("D3(op)-ATM", "D3(op) ", abs(param%s9) > 0)) + if (abs(param%s9) > 0) then + write(unit, '(a)') "D3(op)-ATM" + else + write(unit, '(a)') "D3(op)" + end if write(unit, '(20("-"))') write(unit, '(a5, t10, f10.4)') & & "s6", param%s6, & @@ -342,8 +351,11 @@ subroutine ascii_damping_param(unit, param, method) if (present(method)) then write(unit, '(a, "-")', advance="no") method end if - write(unit, '(a)') & - & trim(merge("D3(BJ)-ATM", "D3(BJ) ", abs(param%s9) > 0)) + if (abs(param%s9) > 0) then + write(unit, '(a)') "D3(BJ)-ATM" + else + write(unit, '(a)') "D3(BJ)" + end if write(unit, '(21("-"))') write(unit, '(a4, t10, f10.4)') & & "s6", param%s6, & diff --git a/src/dftd3/reference.f90 b/src/dftd3/reference.f90 index 687270c9..08dc42be 100644 --- a/src/dftd3/reference.f90 +++ b/src/dftd3/reference.f90 @@ -148,7 +148,7 @@ module dftd3_reference & +0.0000_wp, +0.9710_wp, +1.9564_wp, +2.9515_wp, +3.9353_wp, -1.0000_wp, -1.0000_wp, & ! Md & +0.0000_wp, +0.9722_wp, +1.9605_wp, +2.9452_wp, +3.9296_wp, +4.2582_wp, +4.5511_wp, & ! No & +0.0000_wp, +0.9569_wp, +1.9215_wp, +2.8958_wp, +3.7644_wp, +4.6808_wp, +5.5939_wp],& ! Lr - & shape(reference_cn)) + & [max_ref, max_elem]) real(wp), allocatable :: reference_c6(:, :, :) @@ -66219,4 +66219,4 @@ pure subroutine copy_c6(c6ab) & ] end subroutine copy_c6 -end module dftd3_reference \ No newline at end of file +end module dftd3_reference