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Fix convention checker and threshold (#2324)

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* Fix convention checker

* Fix thresholds
This commit is contained in:
Frederick Stein 2022-10-05 10:59:03 +02:00 • committed by GitHub
parent c2dc0ed422
commit 45056593e1
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GPG key ID: 4AEE18F83AFDEB23
3 changed files with 1 additions and 11 deletions
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8
src/pw/dct.F
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@ -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

2
src/pw/pw_spline_utils.F
View file

@ -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

2
tests/QS/regtest-hfx-ri/TEST_FILES
View file

@ -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