diff --git a/src/MO_Basis/ao_ortho_canonical.irp.f b/src/MO_Basis/ao_ortho_canonical.irp.f index 1916bfe4..95a771b0 100644 --- a/src/MO_Basis/ao_ortho_canonical.irp.f +++ b/src/MO_Basis/ao_ortho_canonical.irp.f @@ -16,15 +16,15 @@ do while (i <= ao_num) select case ( ao_l(i) ) case (0) - ao_cart_to_sphe_coef(i,i) = 1.d0 - i += 1 ao_cart_to_sphe_num += 1 + ao_cart_to_sphe_coef(i,ao_cart_to_sphe_num) = 1.d0 + i += 1 BEGIN_TEMPLATE case ($SHELL) if (ao_power(i,1) == $SHELL) then do k=1,size(cart_to_sphe_$SHELL,2) do j=1,size(cart_to_sphe_$SHELL,1) - ao_cart_to_sphe_coef(i+j-1,i+k-1) = cart_to_sphe_$SHELL(j,k) + ao_cart_to_sphe_coef(i+j-1,ao_cart_to_sphe_num+k) = cart_to_sphe_$SHELL(j,k) enddo enddo i += size(cart_to_sphe_$SHELL,1) diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats index 71604759..ae385fe8 100644 --- a/tests/bats/qp.bats +++ b/tests/bats/qp.bats @@ -100,11 +100,11 @@ function run_FCI() { } @test "SCF H2O cc-pVDZ" { - run_HF h2o.ezfio -76.0230273511649 + run_HF h2o.ezfio -0.760270218692179E+02 } @test "FCI H2O cc-pVDZ" { - run_FCI h2o.ezfio 10000 -76.2315960087713 -76.237428352199 + run_FCI h2o.ezfio 10000 -0.762382562429778E+02 -0.762433933485226E+02 } @test "CAS_SD H2O cc-pVDZ" { @@ -113,10 +113,10 @@ function run_FCI() { ezfio set_file $INPUT ezfio set perturbation do_pt2_end False ezfio set determinants n_det_max 1000 - qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-23]" + qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" qp_run cas_sd_selected $INPUT energy="$(ezfio get cas_sd energy)" - eq $energy -76.2085511296300 1.E-6 + eq $energy -0.762219854008117E+02 1.E-5 } @test "MRCC H2O cc-pVDZ" { @@ -128,7 +128,7 @@ function run_FCI() { ezfio set determinants read_wf True qp_run mrcc_cassd $INPUT energy="$(ezfio get mrcc_cassd energy)" - eq $energy -76.2165731870755 1.E-3 + eq $energy -0.762303253805911E+02 1.E-3 } @@ -139,11 +139,11 @@ function run_FCI() { } @test "SCF H2O VDZ pseudo" { - run_HF h2o_pseudo.ezfio -16.9457263818675 + run_HF h2o_pseudo.ezfio -0.169483703904991E+02 } @test "FCI H2O VDZ pseudo" { - run_FCI h2o_pseudo.ezfio 2000 -17.1476897854369 -17.1598005211929 + run_FCI h2o_pseudo.ezfio 2000 -0.171550015498807E+02 -0.171645044185009E+02 } #=== Convert diff --git a/tests/run_tests.sh b/tests/run_tests.sh new file mode 100755 index 00000000..96f299f9 --- /dev/null +++ b/tests/run_tests.sh @@ -0,0 +1,6 @@ +#!/bin/bash + +rm -rf work +exec bats bats/qp.bats + +