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Merge pull request #144 from eginer/master

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added tests for all_1h_1p
This commit is contained in:
Emmanuel Giner 2016-02-16 13:07:45 +01:00
commit 5720769291
5 changed files with 209 additions and 0 deletions
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168
data/basis/chipman-dzp Normal file
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@ -0,0 +1,168 @@
HYDROGEN
S 3
1 127.9500000 0.0107360
2 19.2406000 0.1195440
3 2.8992000 0.9264160
S 1
1 0.6534000 1.0000000
S 1
1 0.1776000 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 1.0000000 1.0000000
BORON
S 5
1 2788.4100000 0.0021220
2 419.0390000 0.0161710
3 96.4683000 0.0783560
4 28.0694000 0.2632500
5 9.3760000 0.5967290
S 1
1 1.3057000 1.0000000
S 1
1 3.4062000 1.0000000
S 1
1 0.3245000 1.0000000
S 1
1 0.1022000 1.0000000
S 1
1 0.0330000 1.0000000
P 4
1 11.3413000 0.0179870
2 2.4360000 0.1103390
3 0.6836000 0.3831110
4 0.2134000 0.6478600
P 1
1 0.0701000 1.0000000
P 1
1 0.0226000 1.0000000
D 1
1 0.1600000 1.0000000
D 1
1 0.6400000 1.0000000
CARBON
S 5
1 5909.4400000 0.0020040
2 887.4510000 0.0153100
3 204.7490000 0.0742930
4 59.8376000 0.2533640
5 19.9981000 0.6005760
S 1
1 2.6860000 1.0000000
S 1
1 7.1927000 1.0000000
S 1
1 0.7000000 1.0000000
S 1
1 0.2133000 1.0000000
S 1
1 0.0667000 1.0000000
P 4
1 26.7860000 0.0182570
2 5.9564000 0.1164070
3 1.7074000 0.3901110
4 0.5314000 0.6372210
P 1
1 0.1654000 1.0000000
P 1
1 0.0517000 1.0000000
D 1
1 0.3700000 1.0000000
D 1
1 1.4800000 1.0000000
NITROGEN
S 5
1 5909.4400000 0.0020040
2 887.4510000 0.0153100
3 204.7490000 0.0742930
4 59.8376000 0.2533640
5 19.9981000 0.6005760
S 1
1 2.6860000 1.0000000
S 1
1 7.1927000 1.0000000
S 1
1 0.7000000 1.0000000
S 1
1 0.2133000 1.0000000
S 1
1 0.0667000 1.0000000
P 4
1 26.7860000 0.0182570
2 5.9564000 0.1164070
3 1.7074000 0.3901110
4 0.5314000 0.6372210
P 1
1 0.1654000 1.0000000
P 1
1 0.0517000 1.0000000
D 1
1 0.3700000 1.0000000
D 1
1 1.4800000 1.0000000
OXYGEN
S 5
1 7816.5400000 0.0020310
2 1175.8200000 0.0154360
3 273.1880000 0.0737710
4 81.1696000 0.2476060
5 27.1836000 0.6118320
S 1
1 3.4136000 1.0000000
S 1
1 9.5322000 1.0000000
S 1
1 0.9398000 1.0000000
S 1
1 0.2846000 1.0000000
S 1
1 0.0862000 1.0000000
P 4
1 35.1832000 0.0195800
2 7.9040000 0.1241890
3 2.3051000 0.3947270
4 0.7171000 0.6273750
P 1
1 0.2137000 1.0000000
P 1
1 0.0648000 1.0000000
D 1
1 0.5500000 1.0000000
D 1
1 2.2000000 1.0000000
FLUORINE
S 5
1 9994.7900000 0.0020170
2 1506.0300000 0.0152950
3 350.2690000 0.0731100
4 104.0530000 0.2464200
5 34.8432000 0.6125930
S 1
1 4.3688000 1.0000000
S 1
1 12.2164000 1.0000000
S 1
1 1.2078000 1.0000000
S 1
1 0.3634000 1.0000000
S 1
1 0.1101000 1.0000000
P 4
1 44.3555000 0.0208680
2 10.0820000 0.1300920
3 2.9959000 0.3962190
4 0.9383000 0.6203680
P 1
1 0.2733000 1.0000000
P 1
1 0.0828000 1.0000000
D 1
1 0.6650000 1.0000000
D 1
1 2.6600000 1.0000000

5
plugins/All_singles/EZFIO.cfg Normal file
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@ -0,0 +1,5 @@
[energy]
type: double precision
doc: Calculated Selected all_singles or all_1h_1p energy
interface: ezfio

1
plugins/All_singles/all_1h_1p.irp.f
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@ -69,6 +69,7 @@ subroutine routine
print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
enddo
endif
call ezfio_set_all_singles_energy(CI_energy)
call save_wavefunction
deallocate(pt2,norm_pert)

28
tests/bats/qp.bats
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@ -79,11 +79,39 @@ function run_FCI() {
eq $energy_pt2 $4 $thresh
}
function run_all_1h_1p() {
thresh=1.e-6
test_exe all_1h_1p || skip
ezfio set_file $1
ezfio set determinants n_det_max $2
ezfio set perturbation pt2_max $3
ezfio set determinants threshold_davidson 1.e-10
qp_run all_1h_1p $1 | tee $1.F1h1p.out
energy="$(ezfio get all_singles energy)"
eq $energy $4 $thresh
}
# ___
# | _ _ _|_
# | (/_ _> |_
#
#=== DHNO
@test "init DHNO chipman-dzp" {
run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
}
@test "SCF DHNO chipman-dzp" {
run_HF dhno.ezfio -130.4278777822
}
@test "all_1h_1p DHNO chipman-dzp" {
qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
}
#=== HBO
@test "init HBO STO-3G" {
run_init HBO.xyz "-b STO-3G" hbo.ezfio

7
tests/input/dhno.xyz Normal file
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@ -0,0 +1,7 @@
4
XYZ file: coordinates in Angstrom
H -0.877367 -1.047049 0.000000
N 0.000000 -0.544985 0.000000
O 0.000000 0.738624 0.000000
H 0.877367 -1.047049 0.000000