diff --git a/data/BASIS_ADMM_UZH b/data/BASIS_ADMM_UZH index 2463857d47..477aa2e290 100644 --- a/data/BASIS_ADMM_UZH +++ b/data/BASIS_ADMM_UZH @@ -5,6 +5,9 @@ # Optimized Valence Basis Set # Polarization Functions from correlation consistent sets # +# History: +# - 09.July 2021: Update DZ/DZP basis for S and Cl +# ################################################################# # Hydrogen ################################################################# @@ -1059,28 +1062,28 @@ P admm-tz2p-q5 S admm-dz-q6 4 1 0 0 2 1 - 1.90549764 -0.30465525 - 0.41909265 0.70288416 + 1.89972668 -0.30695460 + 0.42231342 0.69924022 1 0 0 1 1 - 0.15171928 1.00000000 + 0.15219821 1.00000000 1 1 1 2 1 - 0.52520232 -0.95705592 - 0.22427889 2.05428843 + 3.95640185 -0.02625791 + 0.50613585 0.54946551 1 1 1 1 1 - 0.10047094 1.00000000 + 0.14208130 1.00000000 S admm-dzp-q6 5 1 0 0 2 1 - 1.90549764 -0.30465525 - 0.41909265 0.70288416 + 1.89972668 -0.30695460 + 0.42231342 0.69924022 1 0 0 1 1 - 0.15171928 1.00000000 + 0.15219821 1.00000000 1 1 1 2 1 - 0.52520232 -0.95705592 - 0.22427889 2.05428843 + 3.95640185 -0.02625791 + 0.50613585 0.54946551 1 1 1 1 1 - 0.10047094 1.00000000 + 0.14208130 1.00000000 1 2 2 1 1 0.47900000 1.00000000 @@ -1103,7 +1106,6 @@ S admm-tzp-q6 1 2 2 1 1 0.47900000 1.0000000 - S admm-tz2p-q6 9 1 0 0 2 1 @@ -1133,28 +1135,28 @@ S admm-tz2p-q6 Cl admm-dz-q7 4 1 0 0 2 1 - 2.25017071 -0.31912105 - 0.51948824 0.70560772 + 2.24358199 -0.32163413 + 0.52430976 0.70022536 1 0 0 1 1 - 0.18628702 1.00000000 + 0.18696925 1.00000000 1 1 1 2 1 - 0.63992364 -0.88713045 - 0.24290772 2.19267421 + 4.70087402 -0.02963624 + 0.63507077 0.55706511 1 1 1 1 1 - 0.10099014 1.00000000 + 0.17925270 1.00000000 Cl admm-dzp-q7 5 1 0 0 2 1 - 2.25017071 -0.31912105 - 0.51948824 0.70560772 + 2.24358199 -0.32163413 + 0.52430976 0.70022536 1 0 0 1 1 - 0.18628702 1.00000000 + 0.18696925 1.00000000 1 1 1 2 1 - 0.63992364 -0.88713045 - 0.24290772 2.19267421 + 4.70087402 -0.02963624 + 0.63507077 0.55706511 1 1 1 1 1 - 0.10099014 1.00000000 + 0.17925270 1.00000000 1 2 2 1 1 0.60000000 1.00000000 diff --git a/src/pw/pw_copy_all.F b/src/pw/pw_copy_all.F index 31f508f599..00f00cedfb 100644 --- a/src/pw/pw_copy_all.F +++ b/src/pw/pw_copy_all.F @@ -45,8 +45,6 @@ CONTAINS TYPE(pw_type), INTENT(IN) :: pw1 TYPE(pw_type), INTENT(INOUT) :: pw2 - CHARACTER(len=*), PARAMETER :: routineN = 'pw_copy_match' - COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cc INTEGER :: group, group_size, ig1, ig2, ip, jg2, & me, ng1, ng2, ngm, penow diff --git a/src/tip_scan_methods.F b/src/tip_scan_methods.F index 8de9307b5a..e8fe585560 100644 --- a/src/tip_scan_methods.F +++ b/src/tip_scan_methods.F @@ -263,7 +263,7 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'read_tip_file' - INTEGER :: extunit, i, nat + INTEGER :: extunit, handle, i, nat INTEGER, DIMENSION(3) :: npts REAL(KIND=dp) :: scaling REAL(KIND=dp), DIMENSION(3) :: rdum @@ -272,6 +272,8 @@ CONTAINS TYPE(pw_grid_type), POINTER :: pw_grid TYPE(pw_type), POINTER :: pw + CALL timeset(routineN, handle) + CALL get_qs_env(qs_env, para_env=para_env) IF (para_env%ionode) THEN @@ -310,6 +312,8 @@ CONTAINS scan_env%tip_pw_g => pw CALL pw_grid_release(pw_grid) + CALL timestop(handle) + END SUBROUTINE read_tip_file END MODULE tip_scan_methods diff --git a/src/tip_scan_types.F b/src/tip_scan_types.F index 0a6483fb12..4339b59d10 100644 --- a/src/tip_scan_types.F +++ b/src/tip_scan_types.F @@ -46,8 +46,6 @@ CONTAINS TYPE(scanning_type), INTENT(INOUT) :: scan_info TYPE(section_vals_type), POINTER :: input_section - CHARACTER(len=*), PARAMETER :: routineN = 'read_scanning_section' - CHARACTER(LEN=default_string_length) :: schar INTEGER :: ii, ix, iy, iz, nx, ny, nz INTEGER, DIMENSION(:), POINTER :: ilist @@ -153,8 +151,6 @@ CONTAINS TYPE(scanning_type), INTENT(INOUT) :: scan_info - CHARACTER(len=*), PARAMETER :: routineN = 'release_scanning_type' - scan_info%num_scan_points = 0 scan_info%ref_point = 0.0_dp IF (ALLOCATED(scan_info%tip_pos)) THEN diff --git a/tests/xTB/regtest-1/TEST_FILES b/tests/xTB/regtest-1/TEST_FILES index 1705b89679..b1b4df34ae 100644 --- a/tests/xTB/regtest-1/TEST_FILES +++ b/tests/xTB/regtest-1/TEST_FILES @@ -18,6 +18,6 @@ si_geo.inp 1 1.0E-12 -14.55678348 si_kp.inp 1 1.0E-12 -14.75431646565682 h2o_dimer.inp 1 1.0E-12 -11.54506384130837 ghost.inp 1 1.0E-12 -1.03458109975585 -ghost_md.inp 1 1.0E-08 -2.072098719 +ghost_md.inp 1 1.0E-07 -2.072098719 fhpot.inp 1 1.0E-07 -2.071697129 #EOF