LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 18:16:12 +01:00
Code Issues Releases Wiki Activity

Fixed travis

Browse Source
This commit is contained in:
Anthony Scemama 2017-02-10 23:46:14 +01:00
parent 4ddd03bde2
commit 63130aa627
4 changed files with 8 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -2,8 +2,8 @@ use bitmasks
BEGIN_PROVIDER [ integer, fragment_count ]
implicit none
! fragment_count = (elec_alpha_num-n_core_orb)**2
fragment_count = 1
fragment_count = (elec_alpha_num-n_core_orb)**2
! fragment_count = 1
END_PROVIDER

2
plugins/MRCC_Utils/H_apply.irp.f
View File

@ -31,7 +31,7 @@ s.set_perturbation("epstein_nesbet_2x2")
s.unset_openmp()
print s
s = H_apply_zmq("mrcepa_PT2")
s = H_apply("mrcepa_PT2")
s.energy = "psi_energy"
s.set_perturbation("epstein_nesbet_2x2")
s.unset_openmp()

4
tests/bats/cassd.bats
View File

@ -15,12 +15,12 @@ source $QP_ROOT/tests/bats/common.bats.sh
energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.231084536315 5.E-5
ezfio set determinants n_det_max 2048
ezfio set determinants n_det_max 1024
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 -76.2300887947446 2.E-5
eq $energy -76.2225863580749 2.E-5
}

6
tests/bats/mrcepa0.bats
View File

@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2385617521816 1.e-4
eq $energy -76.2382106224545 1.e-4
}
@test "MRCC H2O cc-pVDZ" {
@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2385052514433 2.e-4
eq $energy -76.2381673136696 2.e-4
}
@test "MRSC2 H2O cc-pVDZ" {
@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2417725924747 2.e-4
eq $energy -76.2411829210128 2.e-4
}