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qp2
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Fixed tests

This commit is contained in:
Anthony Scemama 2020-02-05 10:41:49 +01:00
parent 4572aa1661
commit a812993d8c
6 changed files with 20 additions and 15 deletions
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7
ocaml/Gto.ml
View File

@ -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

4
src/cis/20.cis.bats
View File

@ -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

2
src/cisd/30.cisd.bats
View File

@ -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

2
src/ezfio_files/00.create.bats
View File

@ -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" {

18
src/fci/40.fci.bats
View File

@ -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
}

2
src/hartree_fock/10.hf.bats
View File

@ -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