From 45056593e14bf12928d10dfdac08164fbbe9f16e Mon Sep 17 00:00:00 2001 From: Frederick Stein <43850145+fstein93@users.noreply.github.com> Date: Wed, 5 Oct 2022 10:59:03 +0200 Subject: [PATCH] Fix convention checker and threshold (#2324) * Fix convention checker * Fix thresholds --- src/pw/dct.F | 8 -------- src/pw/pw_spline_utils.F | 2 -- tests/QS/regtest-hfx-ri/TEST_FILES | 2 +- 3 files changed, 1 insertion(+), 11 deletions(-) diff --git a/src/pw/dct.F b/src/pw/dct.F index 7d65a2d2cd..85e2a13669 100644 --- a/src/pw/dct.F +++ b/src/pw/dct.F @@ -1218,8 +1218,6 @@ CONTAINS INTEGER, DIMENSION(2, 3), INTENT(IN) :: bndsl_in, bounds INTEGER, DIMENSION(2, 3) :: bndsl_out - CHARACTER(LEN=*), PARAMETER :: routineN = 'flipud_bounds_local' - bndsl_out(1, 1) = 2*(bounds(2, 1) + 1) - bndsl_in(2, 1) bndsl_out(2, 1) = 2*(bounds(2, 1) + 1) - bndsl_in(1, 1) IF (bndsl_out(1, 1) .EQ. bounds(2, 1) + 2) bndsl_out(1, 1) = bndsl_out(1, 1) - 1 @@ -1247,8 +1245,6 @@ CONTAINS INTEGER, DIMENSION(2, 3), INTENT(IN) :: bndsl_in, bounds INTEGER, DIMENSION(2, 3) :: bndsl_out - CHARACTER(LEN=*), PARAMETER :: routineN = 'fliplr_bounds_local' - bndsl_out(1, 1) = bndsl_in(1, 1) bndsl_out(2, 1) = bndsl_in(2, 1) @@ -1276,8 +1272,6 @@ CONTAINS INTEGER, DIMENSION(2, 3), INTENT(IN) :: bndsl_in, bounds INTEGER, DIMENSION(2, 3) :: bndsl_out - CHARACTER(LEN=*), PARAMETER :: routineN = 'flipbf_bounds_local' - bndsl_out(1, 1) = bndsl_in(1, 1) bndsl_out(2, 1) = bndsl_in(2, 1) @@ -1305,8 +1299,6 @@ CONTAINS INTEGER, DIMENSION(2, 3), INTENT(IN) :: bndsl_in, bounds INTEGER, DIMENSION(2, 3) :: bndsl_out - CHARACTER(LEN=*), PARAMETER :: routineN = 'rot180_bounds_local' - bndsl_out(1, 1) = 2*(bounds(2, 1) + 1) - bndsl_in(2, 1) bndsl_out(2, 1) = 2*(bounds(2, 1) + 1) - bndsl_in(1, 1) IF (bndsl_out(1, 1) .EQ. bounds(2, 1) + 2) bndsl_out(1, 1) = bndsl_out(1, 1) - 1 diff --git a/src/pw/pw_spline_utils.F b/src/pw/pw_spline_utils.F index f664645183..e088bd58d7 100644 --- a/src/pw/pw_spline_utils.F +++ b/src/pw/pw_spline_utils.F @@ -89,8 +89,6 @@ MODULE pw_spline_utils spl3_1d_transf_border1 = & (/0.517977704_dp, 0.464044595_dp, 0.17977701e-1_dp/) - INTEGER, SAVE, PRIVATE :: last_precond_id = 0 - PUBLIC :: pw_spline3_interpolate_values_g, & pw_spline3_deriv_g PUBLIC :: pw_spline_scale_deriv diff --git a/tests/QS/regtest-hfx-ri/TEST_FILES b/tests/QS/regtest-hfx-ri/TEST_FILES index 9144d93b3c..439d74a2b0 100644 --- a/tests/QS/regtest-hfx-ri/TEST_FILES +++ b/tests/QS/regtest-hfx-ri/TEST_FILES @@ -4,6 +4,6 @@ H2O-hfx-periodic-ri-truncated.inp 1 1.0E-11 H2O-hybrid-b3lyp.inp 1 1.0E-12 -76.15902937273455 CH-hfx-ri-mo.inp 1 1.0E-12 -37.92293656310858 CH-hfx-ri-rho.inp 1 2.0E-10 -38.26515058472813 -CH3-ADMM.inp 1 1.0E-12 -7.36918745020503 +CH3-ADMM.inp 1 2.0E-12 -7.36918745020503 CH3-hfx-converged.inp 1 1.0E-10 -7.21317210062501 Ne-hybrid-periodic-shortrange.inp 1 1.0E-12 -772.96113247987876