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Fixed tests

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This commit is contained in:
Anthony Scemama 2018-07-27 11:04:30 +02:00
parent 62257c95f4
commit 18b64d7bc4
2 changed files with 6 additions and 47 deletions
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28
plugins/Symmetry/find_sym.irp.f
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@ -6,34 +6,6 @@ BEGIN_PROVIDER [ logical, molecule_is_linear ]
molecule_is_linear = (minval(inertia_tensor_eigenvalues) < 1.d-5) molecule_is_linear = (minval(inertia_tensor_eigenvalues) < 1.d-5)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ logical, molecule_has_center_of_inversion ]
implicit none
BEGIN_DOC
! If true, there is a center of inversion in the WF
END_DOC
molecule_has_center_of_inversion = .True.
integer :: i,j,k
double precision :: point(3)
logical :: found
double precision, external :: u_dot_u
do i=1,nucl_num
found = .False.
do j=1,nucl_num
if (nucl_charge(i) /= nucl_charge(j)) cycle
point(:) = nucl_coord_sym_transp(:,i) + nucl_coord_sym_transp(:,j)
if (u_dot_u(point,3) < 1.d-5) then
found = .True.
exit
endif
enddo
if (.not.found) then
molecule_has_center_of_inversion = .False.
exit
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ] BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ]
implicit none implicit none

25
tests/bats/mrcepa0.bats
View File

@ -5,7 +5,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
#=== H2O #=== H2O
@test "MRCC-lambda H2O cc-pVDZ" { @test "MRCC-lambda H2O cc-pVDZ" {
INPUT=h2o.ezfio INPUT=h2o.ezfio
EXE=mrcc EXE=mrcc_zmq
test_exe $EXE || skip test_exe $EXE || skip
qp_edit -c $INPUT qp_edit -c $INPUT
ezfio set_file $INPUT ezfio set_file $INPUT
@ -13,6 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants threshold_selectors 1. ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1 ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 perturbative_triples 0
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP ezfio set_file TMP
@ -21,27 +22,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
eq $energy -76.2379929298452 1.e-4 eq $energy -76.2379929298452 1.e-4
} }
#@test "MRCC-stoch H2O cc-pVDZ" {
# INPUT=h2o.ezfio
# EXE=mrcc_zmq
# test_exe $EXE || skip
# qp_edit -c $INPUT
# ezfio set_file $INPUT
# ezfio set determinants threshold_generators 1.
# ezfio set determinants threshold_selectors 1.
# ezfio set determinants read_wf True
# ezfio set mrcepa0 lambda_type 1
# ezfio set mrcepa0 n_it_max_dressed_ci 3
# cp -r $INPUT TMP ; qp_run $EXE TMP
# ezfio set_file TMP
# energy="$(ezfio get mrcepa0 energy_pt2)"
# rm -rf TMP
# eq $energy -76.2379929298452 1.e-4
#}
@test "MRCC H2O cc-pVDZ" { @test "MRCC H2O cc-pVDZ" {
INPUT=h2o.ezfio INPUT=h2o.ezfio
EXE=mrcc EXE=mrcc_zmq
test_exe $EXE || skip test_exe $EXE || skip
qp_edit -c $INPUT qp_edit -c $INPUT
ezfio set_file $INPUT ezfio set_file $INPUT
@ -49,6 +33,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants threshold_selectors 1. ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 0 ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 perturbative_triples 0
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP ezfio set_file TMP
@ -86,6 +71,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1 ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
ezfio set mrcepa0 perturbative_triples 0
cp -r $INPUT TMP ; qp_run $EXE TMP cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
@ -102,6 +88,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants threshold_generators 1. ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1. ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 perturbative_triples 0
ezfio set mrcepa0 lambda_type 1 ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
cp -r $INPUT TMP ; qp_run $EXE TMP cp -r $INPUT TMP ; qp_run $EXE TMP