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Fixed tests

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This commit is contained in:
Anthony Scemama 2020-11-11 19:13:04 +01:00
parent 18e0818e9d
commit da5768f5fe
4 changed files with 18 additions and 16 deletions
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3
src/cis/20.cis.bats
View File

@ -129,7 +129,8 @@ function run() {
@test "[Cu(NH3)4]2+" { # 29.7711s 3.45478m
[[ -n ${TRAVIS} ]] && skip
run cu_nh3_4_2plus.ezfio -1862.97958709248 -1862.92454796197 -1862.91130872182
run cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
}
@test "SO2" { # 32.092s 1.47785m

3
src/cisd/30.cisd.bats
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@ -110,7 +110,8 @@ function run() {
[[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98676507415 -1862.68809564033
run -1862.98689579931 -1862.6883044626563
}
@test "ClF" { # 30.3225s

26
src/fci/40.fci.bats
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@ -12,7 +12,7 @@ function run() {
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 8
qp run fci
qp run fci
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
@ -26,12 +26,12 @@ function run_stoch() {
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 1
qp run fci
qp run fci
energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
@test "B-B" {
@test "B-B" {
qp set_file b2_stretched.ezfio
qp set determinants n_det_max 10000
qp set_frozen_core
@ -53,7 +53,7 @@ function run_stoch() {
@test "DHNO" { # 11.4721s
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.459020029816 3.e-4 100000
}
@ -71,7 +71,7 @@ function run_stoch() {
@test "HBO" { # 13.3144s
[[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio
run -100.21375705105 1.e-3 100000
run -100.212560384678 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 -26.0137894714319 1.e-3 100000
run -26.0096209515081 1.e-3 100000
}
@test "H2S" { # 13.6745s
@ -98,7 +98,7 @@ function run_stoch() {
run -398.859168655255 3.e-4 100000
}
@test "OH" { # 13.865s
@test "OH" { # 13.865s
[[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio
run -75.6121856748294 3.e-4 100000
@ -132,13 +132,13 @@ function run_stoch() {
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio
run -559.1707464173 3.e-4 100000
run -559.169313755572 3.e-4 100000
}
@test "SO2" { # 17.5645s
[[ -n $TRAVIS ]] && skip
qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]"
qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738713298 3.e-4 100000
}
@ -146,14 +146,14 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3671816782954 3.e-4 100000
run -12.3685464085969 3.e-4 100000
}
@test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.28858440086 3.e-4 100000
run -109.28681540699360 3.e-4 100000
}
@test "N2H4" { # 18.5006s
@ -167,7 +167,7 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.96924172901 3.e-4 100000
run -187.968547952413 3.e-4 100000
}
@ -175,7 +175,7 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.97568806589 3.e-04 100000
run -1862.9869374387192 3.e-04 100000
}
@test "HCN" { # 20.3273s

2
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -298,7 +298,7 @@ BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
call two_e_integrals_index(i,j,j,i,idx)
!DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,tmp)
banned_excitation(i,j) = dabs(tmp) < 1.d-15
banned_excitation(i,j) = dabs(tmp) < 1.d-14
banned_excitation(j,i) = banned_excitation(i,j)
enddo
enddo