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https://github.com/LCPQ/quantum_package
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Minor changes in tests
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20
ocaml/qp_print_basis.ml
Normal file
20
ocaml/qp_print_basis.ml
Normal file
@ -0,0 +1,20 @@
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open Core.Std
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open Qptypes
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let () =
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let ezfio_filename =
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Sys.argv.(1)
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in
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if (not (Sys.file_exists_exn ezfio_filename)) then
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failwith "Error reading EZFIO file";
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Ezfio.set_file ezfio_filename;
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let basis =
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match Input.Ao_basis.read () with
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| Some basis -> basis
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| _ -> failwith "Error reading basis set"
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in
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Input.Ao_basis.to_rst basis
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|> Rst_string.to_string
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|> print_endline
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@ -19,7 +19,7 @@ END_PROVIDER
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ao_prim_num_max_align = align_double(ao_prim_num_max)
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ao_prim_num_max_align = align_double(ao_prim_num_max)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
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BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Coefficients including the AO normalization
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! Coefficients including the AO normalization
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@ -5,7 +5,6 @@
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# If the numbers are not equal, the exit code is 1 else it is 0
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# If the numbers are not equal, the exit code is 1 else it is 0
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# So we strip the "-", is the abs value of the poor
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# So we strip the "-", is the abs value of the poor
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function eq() {
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function eq() {
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# awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; { print (d1-d2) " " d1 " " d2 ; exit 1} }'
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declare -a diff
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declare -a diff
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diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
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diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
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if [[ "${diff[0]}" == "0" ]]
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if [[ "${diff[0]}" == "0" ]]
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@ -101,13 +100,11 @@ function run_FCI() {
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}
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}
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@test "FCI H2O cc-pVDZ" {
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@test "FCI H2O cc-pVDZ" {
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run "SCF H2O cc-pVDZ"
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run_FCI h2o.ezfio 2000 -76.2340571014912 -76.2472677390010
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run_FCI h2o.ezfio 2000 -76.2340571014912 -76.2472677390010
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}
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}
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@test "CAS_SD H2O cc-pVDZ" {
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@test "CAS_SD H2O cc-pVDZ" {
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test_exe cas_sd_selected || skip
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test_exe cas_sd_selected || skip
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run "SCF H2O cc-pVDZ"
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INPUT=h2o.ezfio
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INPUT=h2o.ezfio
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ezfio set_file $INPUT
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ezfio set_file $INPUT
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ezfio set perturbation do_pt2_end False
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ezfio set perturbation do_pt2_end False
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@ -120,7 +117,6 @@ function run_FCI() {
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@test "MRCC H2O cc-pVDZ" {
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@test "MRCC H2O cc-pVDZ" {
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test_exe mrcc_cassd || skip
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test_exe mrcc_cassd || skip
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run "CAS_SD H2O cc-pVDZ"
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INPUT=h2o.ezfio
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INPUT=h2o.ezfio
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ezfio set_file $INPUT
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ezfio set_file $INPUT
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ezfio set determinants threshold_generators 1.
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ezfio set determinants threshold_generators 1.
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