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dimqm test case

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This commit is contained in:
Edoardo Apra 2016-07-26 22:43:57 +00:00
parent 3ae6f28430
commit 7d968836fc
2 changed files with 1789 additions and 0 deletions
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107
QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw Normal file
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echo
start
title "H2O on Ag"
#print high
geometry units angstrom nocenter noautoz
O 8.77800 .0000000000 .0000000000
H 9.30230 .0000000000 .7545655371
H 9.30230 .0000000000 -.7545655371
symmetry c1
end
basis spherical
* library 6-311G
end
driver
maxiter 100
end
dft
iterations 200
xc xpbe96 1.0 cpbe96 1.0
grid medium
end
dimqm
PIM
Algorithm 1
screen GAU 1.0d0
tolerance 1.0d-7
end
dimpar
Ag
rad 1.4445
bound 3.7180
drude 9.2093 0.0200 EV
END
xyz
55
Ag 0.0000000 0.0000000 0.0000000
Ag 2.8890000 0.0000000 0.0000000
Ag 5.7780000 0.0000000 0.0000000
Ag 1.2913830 2.5827660 0.0000000
Ag 4.1803830 2.5827660 0.0000000
Ag 2.5827660 5.1655320 0.0000000
Ag 1.2971610 0.8031420 2.4527610
Ag 4.1861610 0.8031420 2.4527610
Ag 2.5885440 3.3859080 2.4527610
Ag 2.5943220 1.6062840 4.9055220
Ag -1.2856050 2.0916360 1.5196140
Ag 0.0115560 2.8918890 3.9723750
Ag 0.0057780 4.6744020 1.5196140
Ag -2.5712100 4.1832720 3.0392280
Ag 1.2913830 0.7981186 -2.4563564
Ag 4.1803830 0.7981186 -2.4563564
Ag 2.5827660 1.5962373 -4.9127128
Ag 2.5885440 3.3790175 -2.4622450
Ag -1.2856050 2.0915899 -1.5196775
Ag 0.0115560 4.6715960 -1.5228184
Ag 0.0057780 2.8897085 -3.9760339
Ag -2.5712100 4.1831798 -3.0393549
Ag 1.2913830 -2.0895015 -1.5181119
Ag 4.1803830 -2.0895015 -1.5181119
Ag 2.5827660 -4.1790030 -3.0362237
Ag 2.5885440 -1.2975602 -3.9745122
Ag -1.2856050 -0.7989623 -2.4588264
Ag 0.0115560 -0.0046837 -4.9135286
Ag 0.0057780 -2.8884638 -3.9769382
Ag -2.5712100 -1.5979245 -4.9176528
Ag 1.2913830 -2.0895017 1.5181116
Ag 4.1803830 -2.0895017 1.5181116
Ag 2.5827660 -4.1790034 3.0362233
Ag 2.5885440 -4.1809539 0.0058612
Ag -1.2856050 -2.5853758 0.0000391
Ag 0.0115560 -4.6744907 -1.5139095
Ag 0.0057780 -4.6748775 1.5181507
Ag -2.5712100 -5.1707515 0.0000782
Ag 2.5885440 -1.2864116 3.9781346
Ag -1.2856050 -0.7988879 2.4588505
Ag 0.0115560 -2.8843106 3.9778810
Ag 0.0057780 -0.0007696 4.9152070
Ag -2.5712100 -1.5977759 4.9177011
Ag -2.8890000 0.0000000 0.0000000
Ag -5.7780000 0.0000000 0.0000000
Ag -4.1803830 2.0895016 -1.5181117
Ag -4.1861610 2.0914523 1.5122503
Ag -2.5885440 4.1809539 -0.0058614
Ag -4.1803830 -0.7981185 -2.4563565
Ag -2.5885440 1.2864113 -3.9781347
Ag -4.1803830 -2.5827660 -0.0000001
Ag -2.5885440 -3.3859079 -2.4527612
Ag -4.1803830 -0.7981188 2.4563564
Ag -2.5885440 -3.3790176 2.4622448
Ag -2.5885440 1.2975600 3.9745122
end
END
property
aoresponse 1 0.14
end
set dbg:xterm /usr/bin/xterm
set dbg:gdb /opt/intel/compilers_and_libraries_2017.0.064/linux/bin/intel64/gdb-ia
task dft property #debug

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QA/tests/dimqm_fd_pol/dimqm_fd_pol.out Normal file
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