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dos2unix some line endings (Alfio)

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svn-origin-rev: 14166
This commit is contained in:
Joost VandeVondele 2014-07-28 13:40:57 +00:00
parent d7d94d9146
commit 3e3fd71fbf
3 changed files with 568 additions and 568 deletions
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408
tests/QMMM/QS/sample_xyz/5H2O_adaptive.xyz
View file

@ -1,204 +1,204 @@
15
1st 3 intermolecular distances r = 2.0 <= r_inner = 2.5, last 2 far away. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 15.000 1 2
H 15.000 1 2.947
H 15.000 1.896 1.683
15
all intermolecular distances r = 2.0 <= r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 11.000 1 2
H 11.000 1 2.947
H 11.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
15
move molecule #4 to r_inner = 2.5 < r = 3.0 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.100 1 2
H 12.100 1 2.947
H 12.100 1.896 1.683
O 14.100 1 2
H 14.100 1 2.947
H 14.100 1.896 1.683
15
move 1 atom in molecule #4 to r = 3.55 > r_outer = 3.5, rest are at r = 3.45 <= r_outer. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.650 1 2
H 12.550 1 2.947
H 12.550 1.896 1.683
O 14.650 1 2
H 14.650 1 2.947
H 14.650 1.896 1.683
15
move rest of molecule #4 to r = 4.1 > r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 13.200 1 2
H 13.200 1 2.947
H 13.200 1.896 1.683
O 15.200 1 2
H 15.200 1 2.947
H 15.200 1.896 1.683
15
move one atom of molecule #4 to r_inner = 2.5 < r = 3.45 < r_outer = 3.5, rest at r = 3.55 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.550 1 2
H 12.650 1 2.947
H 12.650 1.896 1.683
O 14.650 1 2
H 14.650 1 2.947
H 14.650 1.896 1.683
15
move rest of molecule #4 to r_inner = 2.5 < r = 3.1 < r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.200 1 2
H 12.200 1 2.947
H 12.200 1.896 1.683
O 14.200 1 2
H 14.200 1 2.947
H 14.200 1.896 1.683
15
move one atom of molecule #4 to r = 2.45 < r_inner = 2.5, rest at r_inner = 2.5 < r = 2.55 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 11.550 1 2
H 11.650 1 2.947
H 11.650 1.896 1.683
O 13.650 1 2
H 13.650 1 2.947
H 13.650 1.896 1.683
15
move rest of molecule #4 to r = 2.1 < r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 11.200 1 2
H 11.200 1 2.947
H 11.200 1.896 1.683
O 13.200 1 2
H 13.200 1 2.947
H 13.200 1.896 1.683
15
move rest of molecule #4 back out. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 15.000 1 2
H 15.000 1 2.947
H 15.000 1.896 1.683
15
same as prev config. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 15.000 1 2
H 15.000 1 2.947
H 15.000 1.896 1.683
15
last molecule diffuses across pbc, joins QM core. Should be core_list: 3, core: 6, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 23.000 1 2
H 23.000 1 2.947
H 23.000 1.896 1.683
15
1st 3 intermolecular distances r = 2.0 <= r_inner = 2.5, last 2 far away. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 15.000 1 2
H 15.000 1 2.947
H 15.000 1.896 1.683
15
all intermolecular distances r = 2.0 <= r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 11.000 1 2
H 11.000 1 2.947
H 11.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
15
move molecule #4 to r_inner = 2.5 < r = 3.0 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.100 1 2
H 12.100 1 2.947
H 12.100 1.896 1.683
O 14.100 1 2
H 14.100 1 2.947
H 14.100 1.896 1.683
15
move 1 atom in molecule #4 to r = 3.55 > r_outer = 3.5, rest are at r = 3.45 <= r_outer. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.650 1 2
H 12.550 1 2.947
H 12.550 1.896 1.683
O 14.650 1 2
H 14.650 1 2.947
H 14.650 1.896 1.683
15
move rest of molecule #4 to r = 4.1 > r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 13.200 1 2
H 13.200 1 2.947
H 13.200 1.896 1.683
O 15.200 1 2
H 15.200 1 2.947
H 15.200 1.896 1.683
15
move one atom of molecule #4 to r_inner = 2.5 < r = 3.45 < r_outer = 3.5, rest at r = 3.55 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.550 1 2
H 12.650 1 2.947
H 12.650 1.896 1.683
O 14.650 1 2
H 14.650 1 2.947
H 14.650 1.896 1.683
15
move rest of molecule #4 to r_inner = 2.5 < r = 3.1 < r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 12.200 1 2
H 12.200 1 2.947
H 12.200 1.896 1.683
O 14.200 1 2
H 14.200 1 2.947
H 14.200 1.896 1.683
15
move one atom of molecule #4 to r = 2.45 < r_inner = 2.5, rest at r_inner = 2.5 < r = 2.55 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 11.550 1 2
H 11.650 1 2.947
H 11.650 1.896 1.683
O 13.650 1 2
H 13.650 1 2.947
H 13.650 1.896 1.683
15
move rest of molecule #4 to r = 2.1 < r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
O 5.100 1 2
H 5.100 1 2.947
H 5.100 1.896 1.683
O 7.100 1 2
H 7.100 1 2.947
H 7.100 1.896 1.683
O 9.100 1 2
H 9.100 1 2.947
H 9.100 1.896 1.683
O 11.200 1 2
H 11.200 1 2.947
H 11.200 1.896 1.683
O 13.200 1 2
H 13.200 1 2.947
H 13.200 1.896 1.683
15
move rest of molecule #4 back out. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 15.000 1 2
H 15.000 1 2.947
H 15.000 1.896 1.683
15
same as prev config. Should be core_list: 3, core: 3, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 15.000 1 2
H 15.000 1 2.947
H 15.000 1.896 1.683
15
last molecule diffuses across pbc, joins QM core. Should be core_list: 3, core: 6, extended: 3, buffer: 0
O 5.000 1 2
H 5.000 1 2.947
H 5.000 1.896 1.683
O 7.000 1 2
H 7.000 1 2.947
H 7.000 1.896 1.683
O 9.000 1 2
H 9.000 1 2.947
H 9.000 1.896 1.683
O 13.000 1 2
H 13.000 1 2.947
H 13.000 1.896 1.683
O 23.000 1 2
H 23.000 1 2.947
H 23.000 1.896 1.683

364
tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp
View file

@ -1,182 +1,182 @@
@SET NREP 2
@SET GMAXVAL 40
&FORCE_EVAL
METHOD QS
&DFT
&QS
LS_SCF
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../../DFTB/uff_table
&END PARAMETER
&END DFTB
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END QS
&PRINT
&MULLIKEN OFF
&END
&END
&LS_SCF
MAX_SCF 20
EPS_FILTER 1.0E-7
EPS_SCF 1.0E-6
MU -0.20
MIXING_FRACTION 0.45
S_PRECONDITIONER MOLECULAR
PURIFICATION_METHOD TC2
NON_MONOTONIC T
MATRIX_CLUSTER_TYPE ATOMIC
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
O_SPLINE 5
&END EWALD
&END POISSON
&END DFT
&SUBSYS
&PRINT
&MOLECULES OFF
&END
&ATOMIC_COORDINATES OFF
&END
&END
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
! O 1.596302 6.920128 0.656695 H2O
! H 2.112148 6.126321 0.798136 H2O
! H 1.776389 7.463264 1.424030 H2O
! O 2.957518 3.771868 1.877387 H2O
! H 3.754249 3.824017 1.349436 H2O
! H 3.010580 4.524142 2.466878 H2O
! O 0.228972 5.884026 6.532308 H2O
! H 0.939475 5.243834 6.571945 H2O
! H 0.515723 6.520548 5.877445 H2O
! O 9.023431 6.119654 0.092451 H2O
! H 9.852960 6.490366 0.393593 H2O
! H 8.556008 6.860063 -0.294256 H2O
! O 7.256289 8.493641 5.772041 H2O
! H 7.886607 7.941321 6.234506 H2O
! H 7.793855 9.141028 5.315813 H2O
! O 5.090422 9.467016 0.743177 H2O
! H 4.467366 9.971162 0.219851 H2O
! H 5.758685 10.102795 0.998994 H2O
! O 6.330888 7.363471 3.747750 H2O
! H 6.652693 7.917443 3.036562 H2O
! H 6.711966 7.743594 4.539279 H2O
! O 7.763819 8.349367 9.279457 H2O
! H 7.751955 8.745180 10.150905 H2O
! H 7.829208 9.092212 8.679343 H2O
! O 8.280798 3.837153 5.799282 H2O
! H 8.312540 3.218330 6.528858 H2O
! H 8.508855 4.680699 6.189990 H2O
! O 8.878250 2.025797 1.664102 H2O
! H 9.742249 1.704975 1.922581 H2O
! H 8.799060 2.876412 2.095861 H2O
! O 9.160372 0.285100 6.871004 H2O
! H 9.505360 1.161677 6.701213 H2O
! H 9.920117 -0.219794 7.161006 H2O
! O 4.962043 4.134437 0.173376 H2O
! H 4.749903 4.186003 -0.758595 H2O
! H 5.248010 5.018415 0.403676 H2O
! O 2.802896 8.690383 2.435952 H2O
! H 3.576065 9.078451 2.026264 H2O
! H 2.720238 9.146974 3.273164 H2O
! O 9.123223 3.549232 8.876721 H2O
! H 9.085561 4.493058 9.031660 H2O
! H 9.215391 3.166305 9.749133 H2O
! O 1.453702 1.402538 2.358278 H2O
! H 1.999705 2.060411 1.927796 H2O
! H 1.824184 0.564565 2.081195 H2O
! O 6.536550 1.146790 7.609732 H2O
! H 7.430334 0.849764 7.438978 H2O
! H 6.576029 1.537017 8.482885 H2O
! O 2.766709 0.881503 9.544263 H2O
! H 2.415851 1.576460 8.987338 H2O
! H 2.276957 0.099537 9.289499 H2O
! O 0.856426 2.075964 5.010625 H2O
! H 1.160987 1.818023 4.140602 H2O
! H 0.350256 2.874437 4.860741 H2O
! O 6.386036 1.918950 0.242690 H2O
! H 5.768804 2.638450 0.375264 H2O
! H 7.221823 2.257514 0.563730 H2O
! O 2.733023 4.452756 5.850203 H2O
! H 3.260797 5.243390 5.962382 H2O
! H 3.347848 3.732214 5.988196 H2O
! O 4.600039 9.254314 6.575944 H2O
! H 5.328688 9.073059 5.982269 H2O
! H 5.007063 9.672150 7.334875 H2O
! O 3.665373 6.210561 3.158420 H2O
! H 4.566850 6.413356 3.408312 H2O
! H 3.273115 7.061666 2.963521 H2O
! O 3.371648 6.925594 7.476036 H2O
! H 3.878372 7.435003 6.843607 H2O
! H 3.884673 6.966316 8.283117 H2O
! O 5.287920 3.270653 6.155080 H2O
! H 5.918240 3.116802 5.451335 H2O
! H 5.355924 2.495093 6.711958 H2O
! O 5.225237 6.959594 9.582991 H2O
! H 5.071858 7.687254 10.185667 H2O
! H 6.106394 7.112302 9.241707 H2O
! O 0.846293 5.595877 3.820630 H2O
! H 1.637363 5.184910 4.169264 H2O
! H 0.427645 4.908936 3.301903 H2O
! O 9.785620 8.164617 3.657879 H2O
! H 9.971698 7.227076 3.709104 H2O
! H 10.647901 8.579244 3.629806 H2O
! O 8.509982 4.430362 2.679946 H2O
! H 8.046808 5.126383 2.213838 H2O
! H 7.995317 4.290074 3.474723 H2O
! O 1.337625 8.580920 8.272484 H2O
! H 1.872601 7.864672 7.930401 H2O
! H 0.837635 8.186808 8.987268 H2O
! O 8.054437 9.221335 1.991376 H2O
! H 8.314696 10.115534 2.212519 H2O
! H 8.687134 8.667252 2.448452 H2O
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-dftb-ls-2
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&TIMINGS
THRESHOLD 0.000001
&END
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL
@SET NREP 2
@SET GMAXVAL 40
&FORCE_EVAL
METHOD QS
&DFT
&QS
LS_SCF
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../../DFTB/uff_table
&END PARAMETER
&END DFTB
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END QS
&PRINT
&MULLIKEN OFF
&END
&END
&LS_SCF
MAX_SCF 20
EPS_FILTER 1.0E-7
EPS_SCF 1.0E-6
MU -0.20
MIXING_FRACTION 0.45
S_PRECONDITIONER MOLECULAR
PURIFICATION_METHOD TC2
NON_MONOTONIC T
MATRIX_CLUSTER_TYPE ATOMIC
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
O_SPLINE 5
&END EWALD
&END POISSON
&END DFT
&SUBSYS
&PRINT
&MOLECULES OFF
&END
&ATOMIC_COORDINATES OFF
&END
&END
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
! O 1.596302 6.920128 0.656695 H2O
! H 2.112148 6.126321 0.798136 H2O
! H 1.776389 7.463264 1.424030 H2O
! O 2.957518 3.771868 1.877387 H2O
! H 3.754249 3.824017 1.349436 H2O
! H 3.010580 4.524142 2.466878 H2O
! O 0.228972 5.884026 6.532308 H2O
! H 0.939475 5.243834 6.571945 H2O
! H 0.515723 6.520548 5.877445 H2O
! O 9.023431 6.119654 0.092451 H2O
! H 9.852960 6.490366 0.393593 H2O
! H 8.556008 6.860063 -0.294256 H2O
! O 7.256289 8.493641 5.772041 H2O
! H 7.886607 7.941321 6.234506 H2O
! H 7.793855 9.141028 5.315813 H2O
! O 5.090422 9.467016 0.743177 H2O
! H 4.467366 9.971162 0.219851 H2O
! H 5.758685 10.102795 0.998994 H2O
! O 6.330888 7.363471 3.747750 H2O
! H 6.652693 7.917443 3.036562 H2O
! H 6.711966 7.743594 4.539279 H2O
! O 7.763819 8.349367 9.279457 H2O
! H 7.751955 8.745180 10.150905 H2O
! H 7.829208 9.092212 8.679343 H2O
! O 8.280798 3.837153 5.799282 H2O
! H 8.312540 3.218330 6.528858 H2O
! H 8.508855 4.680699 6.189990 H2O
! O 8.878250 2.025797 1.664102 H2O
! H 9.742249 1.704975 1.922581 H2O
! H 8.799060 2.876412 2.095861 H2O
! O 9.160372 0.285100 6.871004 H2O
! H 9.505360 1.161677 6.701213 H2O
! H 9.920117 -0.219794 7.161006 H2O
! O 4.962043 4.134437 0.173376 H2O
! H 4.749903 4.186003 -0.758595 H2O
! H 5.248010 5.018415 0.403676 H2O
! O 2.802896 8.690383 2.435952 H2O
! H 3.576065 9.078451 2.026264 H2O
! H 2.720238 9.146974 3.273164 H2O
! O 9.123223 3.549232 8.876721 H2O
! H 9.085561 4.493058 9.031660 H2O
! H 9.215391 3.166305 9.749133 H2O
! O 1.453702 1.402538 2.358278 H2O
! H 1.999705 2.060411 1.927796 H2O
! H 1.824184 0.564565 2.081195 H2O
! O 6.536550 1.146790 7.609732 H2O
! H 7.430334 0.849764 7.438978 H2O
! H 6.576029 1.537017 8.482885 H2O
! O 2.766709 0.881503 9.544263 H2O
! H 2.415851 1.576460 8.987338 H2O
! H 2.276957 0.099537 9.289499 H2O
! O 0.856426 2.075964 5.010625 H2O
! H 1.160987 1.818023 4.140602 H2O
! H 0.350256 2.874437 4.860741 H2O
! O 6.386036 1.918950 0.242690 H2O
! H 5.768804 2.638450 0.375264 H2O
! H 7.221823 2.257514 0.563730 H2O
! O 2.733023 4.452756 5.850203 H2O
! H 3.260797 5.243390 5.962382 H2O
! H 3.347848 3.732214 5.988196 H2O
! O 4.600039 9.254314 6.575944 H2O
! H 5.328688 9.073059 5.982269 H2O
! H 5.007063 9.672150 7.334875 H2O
! O 3.665373 6.210561 3.158420 H2O
! H 4.566850 6.413356 3.408312 H2O
! H 3.273115 7.061666 2.963521 H2O
! O 3.371648 6.925594 7.476036 H2O
! H 3.878372 7.435003 6.843607 H2O
! H 3.884673 6.966316 8.283117 H2O
! O 5.287920 3.270653 6.155080 H2O
! H 5.918240 3.116802 5.451335 H2O
! H 5.355924 2.495093 6.711958 H2O
! O 5.225237 6.959594 9.582991 H2O
! H 5.071858 7.687254 10.185667 H2O
! H 6.106394 7.112302 9.241707 H2O
! O 0.846293 5.595877 3.820630 H2O
! H 1.637363 5.184910 4.169264 H2O
! H 0.427645 4.908936 3.301903 H2O
! O 9.785620 8.164617 3.657879 H2O
! H 9.971698 7.227076 3.709104 H2O
! H 10.647901 8.579244 3.629806 H2O
! O 8.509982 4.430362 2.679946 H2O
! H 8.046808 5.126383 2.213838 H2O
! H 7.995317 4.290074 3.474723 H2O
! O 1.337625 8.580920 8.272484 H2O
! H 1.872601 7.864672 7.930401 H2O
! H 0.837635 8.186808 8.987268 H2O
! O 8.054437 9.221335 1.991376 H2O
! H 8.314696 10.115534 2.212519 H2O
! H 8.687134 8.667252 2.448452 H2O
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-dftb-ls-2
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&TIMINGS
THRESHOLD 0.000001
&END
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL

364
tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp
View file

@ -1,182 +1,182 @@
@SET NREP 2
@SET GMAXVAL 40
&FORCE_EVAL
METHOD QS
&DFT
&QS
LS_SCF
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../../DFTB/uff_table
&END PARAMETER
&END DFTB
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END QS
&PRINT
&MULLIKEN OFF
&END
&END
&LS_SCF
MAX_SCF 20
EPS_FILTER 1.0E-7
EPS_SCF 1.0E-6
MU -0.20
MIXING_FRACTION 0.45
S_PRECONDITIONER MOLECULAR
PURIFICATION_METHOD TC2
NON_MONOTONIC F
MATRIX_CLUSTER_TYPE ATOMIC
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
O_SPLINE 5
&END EWALD
&END POISSON
&END DFT
&SUBSYS
&PRINT
&MOLECULES OFF
&END
&ATOMIC_COORDINATES OFF
&END
&END
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
! O 1.596302 6.920128 0.656695 H2O
! H 2.112148 6.126321 0.798136 H2O
! H 1.776389 7.463264 1.424030 H2O
! O 2.957518 3.771868 1.877387 H2O
! H 3.754249 3.824017 1.349436 H2O
! H 3.010580 4.524142 2.466878 H2O
! O 0.228972 5.884026 6.532308 H2O
! H 0.939475 5.243834 6.571945 H2O
! H 0.515723 6.520548 5.877445 H2O
! O 9.023431 6.119654 0.092451 H2O
! H 9.852960 6.490366 0.393593 H2O
! H 8.556008 6.860063 -0.294256 H2O
! O 7.256289 8.493641 5.772041 H2O
! H 7.886607 7.941321 6.234506 H2O
! H 7.793855 9.141028 5.315813 H2O
! O 5.090422 9.467016 0.743177 H2O
! H 4.467366 9.971162 0.219851 H2O
! H 5.758685 10.102795 0.998994 H2O
! O 6.330888 7.363471 3.747750 H2O
! H 6.652693 7.917443 3.036562 H2O
! H 6.711966 7.743594 4.539279 H2O
! O 7.763819 8.349367 9.279457 H2O
! H 7.751955 8.745180 10.150905 H2O
! H 7.829208 9.092212 8.679343 H2O
! O 8.280798 3.837153 5.799282 H2O
! H 8.312540 3.218330 6.528858 H2O
! H 8.508855 4.680699 6.189990 H2O
! O 8.878250 2.025797 1.664102 H2O
! H 9.742249 1.704975 1.922581 H2O
! H 8.799060 2.876412 2.095861 H2O
! O 9.160372 0.285100 6.871004 H2O
! H 9.505360 1.161677 6.701213 H2O
! H 9.920117 -0.219794 7.161006 H2O
! O 4.962043 4.134437 0.173376 H2O
! H 4.749903 4.186003 -0.758595 H2O
! H 5.248010 5.018415 0.403676 H2O
! O 2.802896 8.690383 2.435952 H2O
! H 3.576065 9.078451 2.026264 H2O
! H 2.720238 9.146974 3.273164 H2O
! O 9.123223 3.549232 8.876721 H2O
! H 9.085561 4.493058 9.031660 H2O
! H 9.215391 3.166305 9.749133 H2O
! O 1.453702 1.402538 2.358278 H2O
! H 1.999705 2.060411 1.927796 H2O
! H 1.824184 0.564565 2.081195 H2O
! O 6.536550 1.146790 7.609732 H2O
! H 7.430334 0.849764 7.438978 H2O
! H 6.576029 1.537017 8.482885 H2O
! O 2.766709 0.881503 9.544263 H2O
! H 2.415851 1.576460 8.987338 H2O
! H 2.276957 0.099537 9.289499 H2O
! O 0.856426 2.075964 5.010625 H2O
! H 1.160987 1.818023 4.140602 H2O
! H 0.350256 2.874437 4.860741 H2O
! O 6.386036 1.918950 0.242690 H2O
! H 5.768804 2.638450 0.375264 H2O
! H 7.221823 2.257514 0.563730 H2O
! O 2.733023 4.452756 5.850203 H2O
! H 3.260797 5.243390 5.962382 H2O
! H 3.347848 3.732214 5.988196 H2O
! O 4.600039 9.254314 6.575944 H2O
! H 5.328688 9.073059 5.982269 H2O
! H 5.007063 9.672150 7.334875 H2O
! O 3.665373 6.210561 3.158420 H2O
! H 4.566850 6.413356 3.408312 H2O
! H 3.273115 7.061666 2.963521 H2O
! O 3.371648 6.925594 7.476036 H2O
! H 3.878372 7.435003 6.843607 H2O
! H 3.884673 6.966316 8.283117 H2O
! O 5.287920 3.270653 6.155080 H2O
! H 5.918240 3.116802 5.451335 H2O
! H 5.355924 2.495093 6.711958 H2O
! O 5.225237 6.959594 9.582991 H2O
! H 5.071858 7.687254 10.185667 H2O
! H 6.106394 7.112302 9.241707 H2O
! O 0.846293 5.595877 3.820630 H2O
! H 1.637363 5.184910 4.169264 H2O
! H 0.427645 4.908936 3.301903 H2O
! O 9.785620 8.164617 3.657879 H2O
! H 9.971698 7.227076 3.709104 H2O
! H 10.647901 8.579244 3.629806 H2O
! O 8.509982 4.430362 2.679946 H2O
! H 8.046808 5.126383 2.213838 H2O
! H 7.995317 4.290074 3.474723 H2O
! O 1.337625 8.580920 8.272484 H2O
! H 1.872601 7.864672 7.930401 H2O
! H 0.837635 8.186808 8.987268 H2O
! O 8.054437 9.221335 1.991376 H2O
! H 8.314696 10.115534 2.212519 H2O
! H 8.687134 8.667252 2.448452 H2O
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-dftb-ls-2
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&TIMINGS
THRESHOLD 0.000001
&END
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL
@SET NREP 2
@SET GMAXVAL 40
&FORCE_EVAL
METHOD QS
&DFT
&QS
LS_SCF
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../../DFTB/uff_table
&END PARAMETER
&END DFTB
&DISTRIBUTION
BASIC_OPTIMIZATION .FALSE.
BASIC_SPATIAL_OPTIMIZATION .TRUE.
&END
&END QS
&PRINT
&MULLIKEN OFF
&END
&END
&LS_SCF
MAX_SCF 20
EPS_FILTER 1.0E-7
EPS_SCF 1.0E-6
MU -0.20
MIXING_FRACTION 0.45
S_PRECONDITIONER MOLECULAR
PURIFICATION_METHOD TC2
NON_MONOTONIC F
MATRIX_CLUSTER_TYPE ATOMIC
REPORT_ALL_SPARSITIES OFF
PERFORM_MU_SCAN OFF
&END
&SCF
MAX_SCF 30
EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END
&END
&END
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
O_SPLINE 5
&END EWALD
&END POISSON
&END DFT
&SUBSYS
&PRINT
&MOLECULES OFF
&END
&ATOMIC_COORDINATES OFF
&END
&END
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END
&CELL
ABC 9.8528 9.8528 9.8528
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696 H2O
H 1.762019 9.820429 5.528454 H2O
H 3.095987 9.107088 5.588186 H2O
O 1.251703 2.406261 7.769908 H2O
H 0.554129 2.982634 8.082024 H2O
H 1.771257 2.954779 7.182181 H2O
! O 1.596302 6.920128 0.656695 H2O
! H 2.112148 6.126321 0.798136 H2O
! H 1.776389 7.463264 1.424030 H2O
! O 2.957518 3.771868 1.877387 H2O
! H 3.754249 3.824017 1.349436 H2O
! H 3.010580 4.524142 2.466878 H2O
! O 0.228972 5.884026 6.532308 H2O
! H 0.939475 5.243834 6.571945 H2O
! H 0.515723 6.520548 5.877445 H2O
! O 9.023431 6.119654 0.092451 H2O
! H 9.852960 6.490366 0.393593 H2O
! H 8.556008 6.860063 -0.294256 H2O
! O 7.256289 8.493641 5.772041 H2O
! H 7.886607 7.941321 6.234506 H2O
! H 7.793855 9.141028 5.315813 H2O
! O 5.090422 9.467016 0.743177 H2O
! H 4.467366 9.971162 0.219851 H2O
! H 5.758685 10.102795 0.998994 H2O
! O 6.330888 7.363471 3.747750 H2O
! H 6.652693 7.917443 3.036562 H2O
! H 6.711966 7.743594 4.539279 H2O
! O 7.763819 8.349367 9.279457 H2O
! H 7.751955 8.745180 10.150905 H2O
! H 7.829208 9.092212 8.679343 H2O
! O 8.280798 3.837153 5.799282 H2O
! H 8.312540 3.218330 6.528858 H2O
! H 8.508855 4.680699 6.189990 H2O
! O 8.878250 2.025797 1.664102 H2O
! H 9.742249 1.704975 1.922581 H2O
! H 8.799060 2.876412 2.095861 H2O
! O 9.160372 0.285100 6.871004 H2O
! H 9.505360 1.161677 6.701213 H2O
! H 9.920117 -0.219794 7.161006 H2O
! O 4.962043 4.134437 0.173376 H2O
! H 4.749903 4.186003 -0.758595 H2O
! H 5.248010 5.018415 0.403676 H2O
! O 2.802896 8.690383 2.435952 H2O
! H 3.576065 9.078451 2.026264 H2O
! H 2.720238 9.146974 3.273164 H2O
! O 9.123223 3.549232 8.876721 H2O
! H 9.085561 4.493058 9.031660 H2O
! H 9.215391 3.166305 9.749133 H2O
! O 1.453702 1.402538 2.358278 H2O
! H 1.999705 2.060411 1.927796 H2O
! H 1.824184 0.564565 2.081195 H2O
! O 6.536550 1.146790 7.609732 H2O
! H 7.430334 0.849764 7.438978 H2O
! H 6.576029 1.537017 8.482885 H2O
! O 2.766709 0.881503 9.544263 H2O
! H 2.415851 1.576460 8.987338 H2O
! H 2.276957 0.099537 9.289499 H2O
! O 0.856426 2.075964 5.010625 H2O
! H 1.160987 1.818023 4.140602 H2O
! H 0.350256 2.874437 4.860741 H2O
! O 6.386036 1.918950 0.242690 H2O
! H 5.768804 2.638450 0.375264 H2O
! H 7.221823 2.257514 0.563730 H2O
! O 2.733023 4.452756 5.850203 H2O
! H 3.260797 5.243390 5.962382 H2O
! H 3.347848 3.732214 5.988196 H2O
! O 4.600039 9.254314 6.575944 H2O
! H 5.328688 9.073059 5.982269 H2O
! H 5.007063 9.672150 7.334875 H2O
! O 3.665373 6.210561 3.158420 H2O
! H 4.566850 6.413356 3.408312 H2O
! H 3.273115 7.061666 2.963521 H2O
! O 3.371648 6.925594 7.476036 H2O
! H 3.878372 7.435003 6.843607 H2O
! H 3.884673 6.966316 8.283117 H2O
! O 5.287920 3.270653 6.155080 H2O
! H 5.918240 3.116802 5.451335 H2O
! H 5.355924 2.495093 6.711958 H2O
! O 5.225237 6.959594 9.582991 H2O
! H 5.071858 7.687254 10.185667 H2O
! H 6.106394 7.112302 9.241707 H2O
! O 0.846293 5.595877 3.820630 H2O
! H 1.637363 5.184910 4.169264 H2O
! H 0.427645 4.908936 3.301903 H2O
! O 9.785620 8.164617 3.657879 H2O
! H 9.971698 7.227076 3.709104 H2O
! H 10.647901 8.579244 3.629806 H2O
! O 8.509982 4.430362 2.679946 H2O
! H 8.046808 5.126383 2.213838 H2O
! H 7.995317 4.290074 3.474723 H2O
! O 1.337625 8.580920 8.272484 H2O
! H 1.872601 7.864672 7.930401 H2O
! H 0.837635 8.186808 8.987268 H2O
! O 8.054437 9.221335 1.991376 H2O
! H 8.314696 10.115534 2.212519 H2O
! H 8.687134 8.667252 2.448452 H2O
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32-dftb-ls-2
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&TIMINGS
THRESHOLD 0.000001
&END
EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL