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Coding conventions (#1581)

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* Coding conventions

* Update DZ/DZP ADMM Basis for S/Cl

* Adjust regtest tolerance
This commit is contained in:
Juerg Hutter 2021-07-09 15:47:06 +02:00 • committed by GitHub
parent c923b2c4bf
commit b5a86d8dab
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GPG key ID: 4AEE18F83AFDEB23
5 changed files with 33 additions and 33 deletions
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52
data/BASIS_ADMM_UZH
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@ -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

2
src/pw/pw_copy_all.F
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@ -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

6
src/tip_scan_methods.F
View file

@ -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

4
src/tip_scan_types.F
View file

@ -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

2
tests/xTB/regtest-1/TEST_FILES
View file

@ -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