Merge branch 'fixing-two-issues' into 'master'

Fixed combination of DFT with CI/MCSCF + crash for generation of CUBE file

Closes #159 and #153

See merge request !311
4 jobs for master in 117 minutes and 38 seconds (queued for 31 seconds)
Status Name Job ID Coverage
  Test
failed nightly-gcc-mpi #1618810125
parallel allowed to fail

00:59:26

failed nightly-gcc-mpi-int64 #1618810201
parallel allowed to fail

00:56:22

passed nightly-gcc-serial #1618810066
parallel

00:58:55

failed nightly-intel #1618810244
parallel allowed to fail

00:01:48

 
Name Stage Failure
failed
nightly-intel Test
Importing GPG key 0x7872A220:
Userid : "CN=Intel(R) Software Development Products (PREPROD USE ONLY)"
Fingerprint: 6113 D313 62A0 D280 FC02 5AAB 6407 3642 7872 A220
From : https://yum.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
Intel(R) oneAPI repository 8.0 MB/s | 14 MB 00:01
Last metadata expiration check: 0:00:04 ago on Fri Sep 24 01:03:23 2021.
No match for argument: intel-oneapi-icc
Error: Unable to find a match: intel-oneapi-icc
ERROR: Job failed: exit code 1
failed
nightly-gcc-mpi Test
	112 - prop_soppa_vibavg_twobas (Failed)
Submit files
SubmitURL: http://testboard.org/cdash/submit.php?project=Dalton
Uploaded: /builds/dalton/dalton/build/Testing/20210923-0400/Build.xml
Uploaded: /builds/dalton/dalton/build/Testing/20210923-0400/Test.xml
Errors while running CTest
Uploaded: /builds/dalton/dalton/build/Testing/20210923-0400/Done.xml
Submission successful
ERROR: Job failed: exit code 1
failed
nightly-gcc-mpi-int64 Test
	112 - prop_soppa_vibavg_twobas (Failed)
Submit files
SubmitURL: http://testboard.org/cdash/submit.php?project=Dalton
Uploaded: /builds/dalton/dalton/build/Testing/20210923-0400/Build.xml
Uploaded: /builds/dalton/dalton/build/Testing/20210923-0400/Test.xml
Errors while running CTest
Uploaded: /builds/dalton/dalton/build/Testing/20210923-0400/Done.xml
Submission successful
ERROR: Job failed: exit code 1