mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-26 19:40:57 +02:00
Added FCI tests
This commit is contained in:
parent
d90e7e33d6
commit
9aee7fab76
@ -58,11 +58,16 @@ def main(arguments):
|
||||
print "Running tests for %s"%(bats_file)
|
||||
print ""
|
||||
if arguments["-v"]:
|
||||
p1 = subprocess.Popen(["python2", "bats_to_sh.py", bats_file], \
|
||||
stdout=subprocess.PIPE, env=os.environ)
|
||||
p2 = subprocess.Popen(["bash"], stdin=p1.stdout, env=os.environ)
|
||||
_, _ = os.waitpid(p2.pid,0)
|
||||
_, _ = os.waitpid(p1.pid,0)
|
||||
p = None
|
||||
if arguments["TEST"]:
|
||||
TEST="export TEST=%s\n"%arguments["TEST"]
|
||||
else:
|
||||
TEST=""
|
||||
script = TEST+(subprocess.check_output(["python2", "bats_to_sh.py", bats_file]) )
|
||||
try:
|
||||
p = subprocess.check_call(script, shell=True, env=os.environ)
|
||||
except:
|
||||
if p: p.terminate()
|
||||
else:
|
||||
subprocess.check_call(["bats", bats_file], env=os.environ)
|
||||
|
||||
|
||||
@ -311,7 +311,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
|
||||
|
||||
double precision, external :: omp_get_wtime
|
||||
double precision :: v, x, x2, x3, avg, avg2, avg3, eqt, E0, v0, n0
|
||||
double precision :: time, time0
|
||||
double precision :: time, time1, time0
|
||||
|
||||
integer, allocatable :: f(:)
|
||||
logical, allocatable :: d(:)
|
||||
@ -363,7 +363,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
|
||||
v0 = 0.d0
|
||||
n0 = 0.d0
|
||||
more = 1
|
||||
time0 = omp_get_wtime()
|
||||
call wall_time(time0)
|
||||
time1 = time0
|
||||
|
||||
do_exit = .false.
|
||||
do while (n <= N_det_generators)
|
||||
@ -421,7 +422,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
|
||||
eqt = dabs((S2(t) / c) - (S(t)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
error(pt2_stoch_istate) = eqt
|
||||
if(mod(c,10)==0 .or. n==N_det_generators) then
|
||||
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
|
||||
time1 = time
|
||||
print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, F14.10, 2X, F14.10, 2X, F10.4, A10)', c, avg+E, eqt, avg2, avg3, time-time0, ''
|
||||
if(do_exit .and. (dabs(error(pt2_stoch_istate)) / (1.d-20 + dabs(pt2(pt2_stoch_istate)) ) <= relative_error)) then
|
||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||
@ -433,7 +435,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
time = omp_get_wtime()
|
||||
call wall_time(time)
|
||||
end if
|
||||
n += 1
|
||||
else if(more == 0) then
|
||||
|
||||
140
src/fci/40.fci.bats
Normal file
140
src/fci/40.fci.bats
Normal file
@ -0,0 +1,140 @@
|
||||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
|
||||
function run() {
|
||||
thresh=$3
|
||||
test_exe fci || skip
|
||||
qp_edit -c $1
|
||||
ezfio set_file $1
|
||||
ezfio set determinants n_det_max 8000
|
||||
ezfio set determinants n_states 1
|
||||
ezfio set davidson threshold_davidson 1.e-10
|
||||
ezfio set davidson n_states_diag 8
|
||||
qp_run fci $1
|
||||
energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
eq $energy1 $2 $thresh
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
@test "NH3" { # 10.6657s
|
||||
qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
|
||||
run nh3.ezfio -56.2447484821590 1.e-8
|
||||
}
|
||||
|
||||
@test "DHNO" { # 11.4721s
|
||||
qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
|
||||
run dhno.ezfio -130.459030395165 1.e-8
|
||||
}
|
||||
|
||||
@test "HCO" { # 12.2868s
|
||||
run hco.ezfio -113.311549734862 1.444e-05
|
||||
}
|
||||
|
||||
@test "H2O2" { # 12.9214s
|
||||
qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
|
||||
run h2o2.ezfio -151.024844964871 0.00011948
|
||||
}
|
||||
|
||||
@test "HBO" { # 13.3144s
|
||||
run hbo.ezfio -100.221374036381 1.36e-05
|
||||
}
|
||||
|
||||
@test "H2O" { # 11.3727s
|
||||
run h2o.ezfio -76.2412334158826 1.988e-05
|
||||
}
|
||||
|
||||
@test "ClO" { # 13.3755s
|
||||
run clo.ezfio -534.572693465448 0.00019344
|
||||
}
|
||||
|
||||
@test "SO" { # 13.4952s
|
||||
run so.ezfio -26.0465405831268 0.00014494
|
||||
}
|
||||
|
||||
@test "H2S" { # 13.6745s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run h2s.ezfio -398.865096897874 8.46e-06
|
||||
}
|
||||
|
||||
@test "OH" { # 13.865s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run oh.ezfio -75.6188293682445 1.744e-05
|
||||
}
|
||||
|
||||
@test "SiH2_3B1" { # 13.938ss
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run sih2_3b1.ezfio -290.017547995946 1.e-8
|
||||
}
|
||||
|
||||
@test "H3COH" { # 14.7299s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run h3coh.ezfio -115.223624478701 0.00018132
|
||||
}
|
||||
|
||||
@test "SiH3" { # 15.99s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run sih3.ezfio -5.57759237300615 1.116e-05
|
||||
}
|
||||
|
||||
@test "CH4" { # 16.1612s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
|
||||
run ch4.ezfio -40.2418916955354 3.02e-06
|
||||
}
|
||||
|
||||
@test "ClF" { # 16.8864s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
run clf.ezfio -559.19410640102 0.00021062
|
||||
}
|
||||
|
||||
@test "SO2" { # 17.5645s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
|
||||
run so2.ezfio -41.5746738710646 1.e-8
|
||||
}
|
||||
|
||||
@test "C2H2" { # 17.6827s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
|
||||
run c2h2.ezfio -12.3844530031717 9.402e-05
|
||||
}
|
||||
|
||||
@test "N2" { # 18.0198s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
|
||||
run n2.ezfio -109.312048711981 0.00010052
|
||||
}
|
||||
|
||||
@test "N2H4" { # 18.5006s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
|
||||
run n2h4.ezfio -111.382145310854 0.00010255
|
||||
}
|
||||
|
||||
@test "CO2" { # 21.1748s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
|
||||
run co2.ezfio -188.002445507874 0.00028902
|
||||
}
|
||||
|
||||
@test "F2" { # 21.331s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
|
||||
run f2.ezfio -199.084484583825 0.00014534
|
||||
}
|
||||
|
||||
@test "[Cu(NH3)4]2+" { # 25.0417s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
|
||||
run cu_nh3_4_2plus.ezfio -1862.98649500346 5.e-07
|
||||
}
|
||||
|
||||
@test "HCN" { # 20.3273s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
|
||||
run hcn.ezfio -93.0959693071658 0.00016522
|
||||
}
|
||||
|
||||
@ -45,13 +45,18 @@ function test_exe() {
|
||||
}
|
||||
|
||||
run_only_test() {
|
||||
if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" -ne "$1" ]]; then
|
||||
skip
|
||||
if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" != "$1" ]]; then
|
||||
if [[ -z $BATS_TEST_FILENAME ]] ; then
|
||||
exit 0
|
||||
else
|
||||
skip
|
||||
fi
|
||||
fi
|
||||
sleep 3
|
||||
}
|
||||
|
||||
setup() {
|
||||
if [[ -n $TEST ]] ; then
|
||||
run_only_test $TEST
|
||||
run_only_test $TEST || exit 0
|
||||
fi
|
||||
}
|
||||
|
||||
@ -13,17 +13,19 @@ for i in raw_data:
|
||||
if i == "@":
|
||||
inside = True
|
||||
elif i == "{" and inside and level == 0:
|
||||
new_i = "\nsetup\n"
|
||||
new_i = "\n( setup\n"
|
||||
elif i == "}" and inside and level == 1:
|
||||
inside = False
|
||||
new_i = ""
|
||||
new_i = ") || exit 1"
|
||||
if i == "{":
|
||||
level += 1
|
||||
elif i == "}":
|
||||
level -= 1
|
||||
output.append(new_i)
|
||||
|
||||
print "".join(output).replace("@test","echo").replace("|| skip","|| return")
|
||||
print "".join(output).replace("@test ",
|
||||
"""[[ -z $BATS_TEST_NUMBER ]] && BATS_TEST_NUMBER=0 || ((++BATS_TEST_NUMBER)) ;
|
||||
export BATS_TEST_DESCRIPTION=""").replace("skip","return")
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user