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quantum_package
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Fixed tests

This commit is contained in:
Anthony Scemama 2016-11-14 20:20:42 +01:00
parent 2b6a0b6c65
commit 9a9c5037bb
3 changed files with 20 additions and 12 deletions
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1
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
View File

@ -164,7 +164,6 @@ subroutine ZMQ_selection(N_in, pt2)
if (N_in > 0) then
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf()
call remove_duplicates_in_psi_det
if (s2_eig) then
call make_s2_eigenfunction
endif

15
tests/bats/cassd.bats
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@ -5,13 +5,22 @@ source $QP_ROOT/tests/bats/common.bats.sh
@test "CAS_SD H2O cc-pVDZ" {
test_exe cassd_zmq || skip
INPUT=h2o.ezfio
rm -rf work/h2o.ezfio/determinants/
qp_edit -c $INPUT
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 1000
ezfio set perturbation do_pt2_end True
ezfio set determinants n_det_max 16384
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.2311177912495 2.E-5
ezfio set determinants n_det_max 2048
ezfio set determinants read_wf True
ezfio set perturbation do_pt2_end True
qp_run cassd_zmq $INPUT
ezfio set determinants read_wf False
energy="$(ezfio get cas_sd_zmq energy)"
eq $energy -76.2219518185432 1.E-5
eq $energy -76.2300888408526 2.E-5
}

16
tests/bats/mrcepa0.bats
View File

@ -15,8 +15,8 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22880979516251 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238562120457431 1.e-4
}
@test "MRCC H2O cc-pVDZ" {
@ -32,8 +32,8 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22879934337525 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238527498388962 1.e-4
}
@test "MRSC2 H2O cc-pVDZ" {
@ -48,8 +48,8 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.2262119300426 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.235833732594187 1.e-4
}
@test "MRCEPA0 H2O cc-pVDZ" {
@ -64,7 +64,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.2315759851904 1.e-4
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2418799284763 1.e-4
}