diff --git a/ocaml/Gto.ml b/ocaml/Gto.ml index b197ad6d..465e5627 100644 --- a/ocaml/Gto.ml +++ b/ocaml/Gto.ml @@ -40,8 +40,11 @@ let read_one in_channel = try input_line in_channel with | End_of_file -> raise End_Of_Basis in - if ( (String_ext.strip buffer) = "$END" ) then - raise End_Of_Basis; + let () = + match String_ext.strip buffer with + | "" | "$END" -> raise End_Of_Basis + | _ -> () + in let sym_str = String.sub buffer 0 2 in let n_str = String.sub buffer 2 ((String.length buffer)-2) in let sym = Symmetry.of_string (String_ext.strip sym_str) in diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats index bcbff701..130924d2 100644 --- a/src/cis/20.cis.bats +++ b/src/cis/20.cis.bats @@ -35,7 +35,7 @@ function run() { } @test "HCO" { # 1.33255s 1.32164s - run hco.ezfio -113.0940242141341 -113.0023623703527 -112.8947302999338 + run hco.ezfio -113.191875527032 -113.10055658881888 -112.99411710845908 } @test "H2O" { # 1.39318s 1.65722s @@ -64,7 +64,7 @@ function run() { @test "SO" { # 1.9667s 2.91234s [[ -n $TRAVIS ]] && skip - run so.ezfio -25.7502263243068 -25.5862810638724 -25.5829361589673 + run so.ezfio -25.7502102903664 -25.586265109319484 -25.582920204099572 } @test "OH" { # 2.201s 2.65573s diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index d17b45a0..44365174 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -35,7 +35,7 @@ function run() { @test "HCO" { # 6.6077s 28.6801s qp set_file hco.ezfio - run -113.288687359997 -113.122945162967 + run -113.39088802205114 -113.22204293108558 } @test "H2O" { # 7.0651s 30.6642s diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats index 3d0eac25..039d9092 100644 --- a/src/ezfio_files/00.create.bats +++ b/src/ezfio_files/00.create.bats @@ -74,7 +74,7 @@ function run { } @test "HCO" { - run hco.xyz 2 0 vdz_ahlrichs + run hco.xyz 2 0 6-31+g } @test "NH3" { diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 7e30878a..505638f8 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -59,7 +59,7 @@ function run_stoch() { @test "HCO" { # 12.2868s qp set_file hco.ezfio - run -113.297931671897 3.e-4 100000 + run -113.389298880564 3.e-4 100000 } @test "H2O2" { # 12.9214s @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.212721540746 1.e-3 100000 + run -100.21375705105 1.e-3 100000 } @test "H2O" { # 11.3727s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0060656855457 1.e-3 100000 + run -26.0137894714319 1.e-3 100000 } @test "H2S" { # 13.6745s @@ -107,7 +107,7 @@ function run_stoch() { @test "SiH2_3B1" { # 13.938ss [[ -n $TRAVIS ]] && skip qp set_file sih2_3b1.ezfio - run -290.017539006762 3.e-4 100000 + run -290.0175411299477 3.e-4 100000 } @test "H3COH" { # 14.7299s @@ -117,7 +117,9 @@ function run_stoch() { } @test "SiH3" { # 15.99s - [[ -n $TRAVIS ]] && skip + [[ -n $TRAVIS ]] && s + +kip qp set_file sih3.ezfio run -5.57241217753818 3.e-4 100000 } @@ -132,7 +134,7 @@ function run_stoch() { @test "ClF" { # 16.8864s [[ -n $TRAVIS ]] && skip qp set_file clf.ezfio - run -559.1702772994 3.e-4 100000 + run -559.1707464173 3.e-4 100000 } @test "SO2" { # 17.5645s @@ -153,7 +155,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.291711886659 3.e-4 100000 + run -109.28858440086 3.e-4 100000 } @test "N2H4" { # 18.5006s @@ -182,6 +184,6 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0803416322765 3.e-4 100000 + run -93.0771143355433 3.e-4 100000 } diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 8a9dde37..e785c444 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -30,7 +30,7 @@ function run() { } @test "HCO" { # 0.636700 1.55279s - run hco.ezfio -113.0862778269114 + run hco.ezfio -113.1841002944744 } @test "HBO" { # 0.805600 1.4543s