LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Fixing tests

Browse Source
This commit is contained in:
Anthony Scemama 2020-02-05 13:11:04 +01:00
parent a812993d8c
commit 8af3e708ad
2 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

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

@ -22,7 +22,7 @@ function run() {
} }
@test "SiH2_3B1" { # 0.539000 1.51094s @test "SiH2_3B1" { # 0.539000 1.51094s
run sih2_3b1.ezfio -289.9654718650881 run sih2_3b1.ezfio -289.9654718453571
} }
@test "SO" { # 0.539000 5.70403s @test "SO" { # 0.539000 5.70403s

6
src/kohn_sham_rs/61.rsks.bats
View File

@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc
function run() { function run() {
thresh=1.e-8 thresh=1.e-7
functional=$2 functional=$2
qp set_file $1 qp set_file $1
qp edit --check qp edit --check
@ -22,7 +22,7 @@ function run() {
} }
@test "H3COH" { @test "H3COH" {
run h3coh.ezfio sr_pbe -115.50238225208 run h3coh.ezfio sr_pbe -115.502382305049
} }
@test "HCN" { @test "HCN" {
@ -34,7 +34,7 @@ function run() {
} }
@test "SiH2_3B1" { @test "SiH2_3B1" {
run sih2_3b1.ezfio sr_lda -289.4398733527755 run sih2_3b1.ezfio sr_lda -289.439873304975
} }