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Minor changes in tests

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This commit is contained in:
Anthony Scemama 2016-01-06 20:53:40 +01:00
parent 780cc7ec3c
commit 06cada2d92
3 changed files with 21 additions and 5 deletions
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20
ocaml/qp_print_basis.ml Normal file
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@ -0,0 +1,20 @@
open Core.Std
open Qptypes
let () =
let ezfio_filename =
Sys.argv.(1)
in
if (not (Sys.file_exists_exn ezfio_filename)) then
failwith "Error reading EZFIO file";
Ezfio.set_file ezfio_filename;
let basis =
match Input.Ao_basis.read () with
| Some basis -> basis
| _ -> failwith "Error reading basis set"
in
Input.Ao_basis.to_rst basis
|> Rst_string.to_string
|> print_endline

2
src/AO_Basis/aos.irp.f
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@ -19,7 +19,7 @@ END_PROVIDER
ao_prim_num_max_align = align_double(ao_prim_num_max)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
implicit none
BEGIN_DOC
! Coefficients including the AO normalization

4
test/bats/qp.bats
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@ -5,7 +5,6 @@
# If the numbers are not equal, the exit code is 1 else it is 0
# So we strip the "-", is the abs value of the poor
function eq() {
# awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; { print (d1-d2) " " d1 " " d2 ; exit 1} }'
declare -a diff
diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
if [[ "${diff[0]}" == "0" ]]
@ -101,13 +100,11 @@ function run_FCI() {
}
@test "FCI H2O cc-pVDZ" {
run "SCF H2O cc-pVDZ"
run_FCI h2o.ezfio 2000 -76.2340571014912 -76.2472677390010
}
@test "CAS_SD H2O cc-pVDZ" {
test_exe cas_sd_selected || skip
run "SCF H2O cc-pVDZ"
INPUT=h2o.ezfio
ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False
@ -120,7 +117,6 @@ function run_FCI() {
@test "MRCC H2O cc-pVDZ" {
test_exe mrcc_cassd || skip
run "CAS_SD H2O cc-pVDZ"
INPUT=h2o.ezfio
ezfio set_file $INPUT
ezfio set determinants threshold_generators 1.