Add IVO test wit KAPPA information (Ar atom)

test/dev/ivo_c32h_ar_dev/.gitignore

@@ -0,0 +1,4 @@
+*DFPCMONEW*
+ivo_c32h_ar_dev.ivo.out
+latest_passed.*
+!reference.*

test/dev/ivo_c32h_ar_dev/active.ivo.inp

@@ -0,0 +1,25 @@
+ninact
+0
+nact
+14
+nelec
+14
+nsec
+24
+noccg
+3
+noccu
+6
+nvcutg
+10
+nvcutu
+15
+nroot
+1
+selectroot
+1
+totsym
+33
+diracver
+22
+end

test/dev/ivo_c32h_ar_dev/dirac_data/Ar.xyz

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+1
+
+Ar      0 0 0

test/dev/ivo_c32h_ar_dev/dirac_data/sh_ivo

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+#!/usr/bin/env bash
+
+	DCASPT2=/home/noda/develop/dirac_caspt2/bin/dcaspt2 # REPLACE THIS PATH TO YOUR DCASPT2 EXECUTABLE
+    MOL=Ar
+
+	rm M* DFPCMO*
+    INPFILE=x2c.inp
+    MOLFILE=$MOL.mol
+    LOGFILE=$MOL.log
+
+	# DIRAC HF calculation
+    module load DIRAC/22.0
+    pam --get="MRCONEE MDCIN* DFPCMO" --mol=${MOLFILE} --inp=${INPFILE} >& ${LOGFILE}
+    module unload DIRAC/22.0
+
+	# IVO calculation
+	$DCASPT2 -i active.ivo.inp --ivo --get "DFPCMONEW"

test/dev/ivo_c32h_ar_dev/dirac_data/x2c.inp

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+**DIRAC
+.TITLE
+UO2
+.WAVE FUNCTION
+.4INDEX
+.ANALYZE
+**GENERAL
+.PCMOUT
+**HAMILTONIAN
+.X2C
+**INTEGRALS
+*READIN
+.UNCONTRACT
+**WAVE FUNCTIONS
+.SCF
+!.RELCCSD
+*SCF
+.MAXITR
+ 200
+!.EVCCNV
+!1.0E-8
+.ERGCNV
+ 1.0E-10
+**RELCCSD
+*CCENER
+.MAXIT
+ 200
+.NTOL
+ 7
+.NOSD
+.NOSDT
+**ANALYZE
+.PRIVEC
+*PRIVEC
+.VECPRI
+all
+all
+**MOLECULE
+*BASIS
+.DEFAULT
+6-31G
+*END OF

test/dev/ivo_c32h_ar_dev/test_ivo_c32h_ar_dev.py

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+import os
+import shutil
+
+import pytest
+from module_testing import (
+    run_test_dcaspt2,
+)
+
+
+@pytest.mark.dev
+def test_ivo_c32h_ar_dev(env_setup_ivo) -> None:
+    (test_path, DFPCMONEW_path, ref_DFPCMONEW_path, latest_passed_DFPCMONEW_path, output_path, latest_passed_output_path, test_command) = env_setup_ivo
+    os.chdir(test_path)  # Change directory to the path of this file
+    run_test_dcaspt2(test_command)
+
+    # DFPCMONEW format
+    # INFO (DIRAC version >= 21)
+    # N2                                    Thu Apr   6 11:00:00 2023
+    #  2 15 15 54 15 15 54
+    #  -0.1075307794799569E+03
+    # COEFS (DIRAC version >= 21)
+    #     0.0783846162631894   -0.0932522358717089    0.2444662687107759   -0.2100050908725506    0.0207980763363816   -0.0061525045832165
+    #    -0.0001106259309856   -0.0000860939270339    0.0001830653248163    0.0000000555844586   -0.0000000349239622    0.0000000146384444
+    #    -0.0000000555844586    0.0000000349239622   -0.0000000146384444   -0.4656826540533246    0.2259566676583494   -0.3303017764820634
+    # ...
+    # EVALS (DIRAC version >= 21)
+    #    -0.378466132952E+05   -0.376317160433E+05   -0.375871872904E+05   -0.375847489191E+05   -0.375740444395E+05   -0.375738772125E+05
+    #    -0.375678183830E+05   -0.375638423228E+05   -0.375612685737E+05   -0.375611284085E+05   -0.375605808599E+05   -0.375591793895E+05
+    #    -0.375586003412E+05   -0.375585970263E+05   -0.375581434458E+05   -0.155806087301E+02   -0.122487085753E+01   -0.527584459237E+00
+    # ...
+    # SUPERSYM
+    #  1 1 1 1 -3 1 1 1 -3 1 1 1 -3 1 1 1 1 1 1 -3 1 1 -3 1 1 1 -3 1 1 1 1 1 1 1 1 -3 1 1 1 -3 1 1 1 -3 1 1 1 1 -3 1 1 -3 1 1 1 -3 1 1 1 1
+    #  1 2 3 2
+
+    # Open DFPCMONEW and reference.DFPCMONEW and compare the values (if the values are float, compare the values to 10th decimal places)
+    with open(DFPCMONEW_path, "r") as DFPCMONEW_file, open(ref_DFPCMONEW_path, "r") as ref_file:
+        for DFPCMONEW_line, ref_line in zip(DFPCMONEW_file, ref_file):
+            # if the first value cannot be converted to float, compare the values as strings
+            DFPCMONEW_values = DFPCMONEW_line.split()
+            ref_values = ref_line.split()
+            try:
+                DFPCMONEW_float_values = [float(value) for value in DFPCMONEW_values]
+                ref_float_values = [float(value) for value in ref_values]
+                for DFPCMONEW_float_value, ref_float_value in zip(DFPCMONEW_float_values, ref_float_values):
+                    assert ref_float_value == pytest.approx(DFPCMONEW_float_value, abs=1e-13)
+            except ValueError:
+                assert DFPCMONEW_values == ref_values
+
+    # If it reaches this point, the result of assert is true.
+    # The latest passed output file is overwritten by the current output file if assert is True.
+    shutil.copy(output_path, latest_passed_output_path)
+    shutil.copy(DFPCMONEW_path, latest_passed_DFPCMONEW_path)