Add FCIDUMP test

psi4 · Feb 12, 2018 · 795cf62 · 795cf62
1 parent 1c5d5f9
commit 795cf62
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Showing 6 changed files with 1,592 additions and 41 deletions.
diff --git a/psi4/driver/p4util/fcidump.py b/psi4/driver/p4util/fcidump.py
@@ -29,9 +29,11 @@
 from __future__ import division
 import numpy as np
 from datetime import datetime
+from difflib import unified_diff
 from uuid import uuid4
 from .exceptions import *
 from psi4.driver import constants
+from psi4.driver.p4util.util import compare_arrays
 from psi4.driver.procrouting.proc_util import check_iwl_file_from_scf_type
 
 
@@ -207,3 +209,28 @@ def fcidump(wfn, fname='INTDUMP', write_footer=False, oe_ints=None):
             footer += 'UUID {}\n'.format(uuid4())
             intdump.write(footer)
     core.print_out('Done generating {} with integrals in FCIDUMP format.'.format(fname))
+
+
+def compare_fcidumps(expected, computed, label):
+    """Function to compare two FCIDUMP files. Prints :py:func:`util.success`
+    when value *computed* matches value *expected*.
+    Performs a system exit on failure. Used in input files in the test suite.
+    """
+    # Grab expected header and integrals
+    with open(expected) as ref_dump:
+        ref_header = [next(ref_dump) for x in range(7)]
+    ref_intdump = np.loadtxt(expected, skiprows=7)
+    # Grab computed header and integrals
+    with open(computed) as dump:
+        header = [next(dump) for x in range(7)]
+    intdump = np.loadtxt(computed, skiprows=7)
+
+    # Compare headers
+    header_diff = list(unified_diff(ref_header, header, fromfile=expected, tofile=computed))
+    if header_diff:
+        message = ("\tComputed FCIDUMP file header does not match expected header.\n")
+        for l in header_diff:
+            message += l
+        raise TestComparisonError(message)
+    # Compare integrals
+    compare_arrays(ref_intdump, intdump, 10, label)
diff --git a/psi4/driver/p4util/util.py b/psi4/driver/p4util/util.py
@@ -33,8 +33,6 @@
 import os
 import math
 import numpy as np
-from datetime import datetime
-from uuid import uuid4
 from .exceptions import *
 
 

diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
@@ -32,60 +32,61 @@ find_package(Perl QUIET)
 
 set(py3_fail_list pywrap-freq-e-sowreap
                   pywrap-freq-g-sowreap pywrap-opt-sowreap
-                  pywrap-db2) 
+                  pywrap-db2)
 #set(py36_fail_list extern1 extern2)
-foreach(test_name adc1 adc2 casscf-fzc-sp casscf-semi casscf-sa-sp ao-casscf-sp casscf-sp castup1 
-                  castup2 castup3 cbs-delta-energy cbs-xtpl-energy 
-                  cbs-xtpl-freq cbs-xtpl-gradient cbs-xtpl-opt cbs-xtpl-func 
-                  cbs-xtpl-wrapper cc1 cc10 cc11 cc12 cc13 cc13a cc13b cc13c cc13d cc14 cc15 cc16 
-                  cc17 cc18 cc19 cc2 cc21 cc22 cc23 cc24 cc25 cc26 cc27 cc28 
-                  cc29 cc3 cc30 cc31 cc32 cc33 cc34 cc35 cc36 cc37 cc38 cc39 
-                  cc4 cc40 cc41 cc42 cc43 cc44 cc45 cc46 cc47 cc48 cc49 cc4a 
-                  cc50 cc51 cc52 cc53 cc54 cc55 cc5a cc6 cc7 cc8 cc8a cc8b cc8c 
-                  cc9 cc9a cdomp2-1 cdomp2-2 cepa0-grad1 cepa0-grad2 cepa1 
-                  cepa2 cepa3 cepa4 cepa-module ci-multi cisd-h2o+-0 cisd-h2o+-1 
-                  cisd-h2o+-2 cisd-h2o-clpse cisd-opt-fd cisd-sp cisd-sp-2 
-                  ci-property cubeprop decontract dcft-grad1 dcft-grad2 
-                  dcft-grad3 dcft-grad4 dcft1 dcft2 dcft3 dcft4 dcft5 dcft6 
-                  dcft7 dcft8 dcft9 ao-dfcasscf-sp dfcasscf-sa-sp dfcasscf-fzc-sp dfcasscf-sp 
+foreach(test_name adc1 adc2 casscf-fzc-sp casscf-semi casscf-sa-sp ao-casscf-sp casscf-sp castup1
+                  castup2 castup3 cbs-delta-energy cbs-xtpl-energy
+                  cbs-xtpl-freq cbs-xtpl-gradient cbs-xtpl-opt cbs-xtpl-func
+                  cbs-xtpl-wrapper cc1 cc10 cc11 cc12 cc13 cc13a cc13b cc13c cc13d cc14 cc15 cc16
+                  cc17 cc18 cc19 cc2 cc21 cc22 cc23 cc24 cc25 cc26 cc27 cc28
+                  cc29 cc3 cc30 cc31 cc32 cc33 cc34 cc35 cc36 cc37 cc38 cc39
+                  cc4 cc40 cc41 cc42 cc43 cc44 cc45 cc46 cc47 cc48 cc49 cc4a
+                  cc50 cc51 cc52 cc53 cc54 cc55 cc5a cc6 cc7 cc8 cc8a cc8b cc8c
+                  cc9 cc9a cdomp2-1 cdomp2-2 cepa0-grad1 cepa0-grad2 cepa1
+                  cepa2 cepa3 cepa4 cepa-module ci-multi cisd-h2o+-0 cisd-h2o+-1
+                  cisd-h2o+-2 cisd-h2o-clpse cisd-opt-fd cisd-sp cisd-sp-2
+                  ci-property cubeprop decontract dcft-grad1 dcft-grad2
+                  dcft-grad3 dcft-grad4 dcft1 dcft2 dcft3 dcft4 dcft5 dcft6
+                  dcft7 dcft8 dcft9 ao-dfcasscf-sp dfcasscf-sa-sp dfcasscf-fzc-sp dfcasscf-sp
                   dfccd1 dfccdl1 dfccd-grad1 dfccsd1 dfccsdl1 dfccsd-grad1 dfccsd-t-grad1
                   dfccsdt1 dfccsdat1 dfmp2-1 dfmp2-2 dfmp2-3 dfmp2-4 dfmp2-ecp dfmp2-grad1
                   dfmp2-grad2 dfmp2-grad3 dfmp2-grad4 dfmp2-grad5 dfomp2-1 dfomp2-2 dfomp2-3
-                  dfomp2-4 dfomp2-grad1 dfomp2-grad2 dfomp2-grad3 dfomp3-1 dfomp3-2 
+                  dfomp2-4 dfomp2-grad1 dfomp2-grad2 dfomp2-grad3 dfomp3-1 dfomp3-2
                   dfomp3-grad1 dfomp3-grad2 dfomp2p5-1 dfomp2p5-2 dfomp2p5-grad1
                   dfomp2p5-grad2 dfrasscf-sp dfscf-bz2 dft-b2plyp dft-grac  
                   dft-freq dft-grad1 dft-grad2 dft-psivar dft-b3lyp dft1 dft-vv10 
                   dft1-alt dft2 dft3 dft-omega docs-bases docs-dft extern1 extern2
                   fsapt1 fsapt2 fsapt-terms fsapt-allterms isapt1 isapt2
-                  fci-dipole fci-h2o fci-h2o-2 fci-h2o-fzcv fci-tdm fci-tdm-2 fci-coverage 
-                  fd-freq-energy fd-freq-energy-large fd-freq-gradient 
-                  fd-freq-gradient-large fd-gradient freq-isotope fnocc1 fnocc2 
+                  fci-dipole fci-h2o fci-h2o-2 fci-h2o-fzcv fci-tdm fci-tdm-2
+                  fci-coverage fcidump
+                  fd-freq-energy fd-freq-energy-large fd-freq-gradient
+                  fd-freq-gradient-large fd-gradient freq-isotope fnocc1 fnocc2
                   fnocc3 fnocc4 frac frac-ip-fitting frac-traverse ghosts gibbs matrix1
                   mcscf1 mcscf2 mcscf3
-                  mints1 mints2 mints3 mints4 mints5 mints6 mints8 mints-benchmark mints-helper 
-                  mints9 mints10 molden1 molden2 mom mp2-1 mp2-def2 mp2-grad1 mp2-grad2 
-                  mp2-module mp2p5-grad1 mp2p5-grad2 mp3-grad1 mp3-grad2 
-                  mp2-property mpn-bh nbody-he-cluster numpy-array-interface 
-                  ocepa-freq1 ocepa-grad1 ocepa-grad2 ocepa1 ocepa2 ocepa3 
-                  omp2-1 omp2-2 omp2-3 omp2-4 omp2-5 omp2-grad1 omp2-grad2 
-                  omp2p5-1 omp2p5-2 omp2p5-grad1 omp2p5-grad2 omp3-1 omp3-2 
-                  omp3-3 omp3-4 omp3-5 omp3-grad1 omp3-grad2 opt-lindep-change 
-                  opt1 opt1-fd opt2 opt2-fd opt3 opt4 opt5 opt6 opt7 opt8 opt9 
-                  opt11 opt12 opt13 opt14 opt-irc-1 opt-irc-2 opt-irc-3 opt-freeze-coords 
-                  props1 props2 props3 psimrcc-ccsd_t-1 psimrcc-ccsd_t-2 
-                  psimrcc-ccsd_t-3 psimrcc-ccsd_t-4 psimrcc-fd-freq1 
-                  psimrcc-fd-freq2 psimrcc-pt2 psimrcc-sp1 psithon1 psithon2 
-                  pubchem1 pubchem2 pywrap-alias pywrap-all pywrap-basis 
-                  pywrap-cbs1 pywrap-checkrun-convcrit pywrap-checkrun-rhf 
+                  mints1 mints2 mints3 mints4 mints5 mints6 mints8 mints-benchmark mints-helper
+                  mints9 mints10 molden1 molden2 mom mp2-1 mp2-def2 mp2-grad1 mp2-grad2
+                  mp2-module mp2p5-grad1 mp2p5-grad2 mp3-grad1 mp3-grad2
+                  mp2-property mpn-bh nbody-he-cluster numpy-array-interface
+                  ocepa-freq1 ocepa-grad1 ocepa-grad2 ocepa1 ocepa2 ocepa3
+                  omp2-1 omp2-2 omp2-3 omp2-4 omp2-5 omp2-grad1 omp2-grad2
+                  omp2p5-1 omp2p5-2 omp2p5-grad1 omp2p5-grad2 omp3-1 omp3-2
+                  omp3-3 omp3-4 omp3-5 omp3-grad1 omp3-grad2 opt-lindep-change
+                  opt1 opt1-fd opt2 opt2-fd opt3 opt4 opt5 opt6 opt7 opt8 opt9
+                  opt11 opt12 opt13 opt14 opt-irc-1 opt-irc-2 opt-irc-3 opt-freeze-coords
+                  props1 props2 props3 psimrcc-ccsd_t-1 psimrcc-ccsd_t-2
+                  psimrcc-ccsd_t-3 psimrcc-ccsd_t-4 psimrcc-fd-freq1
+                  psimrcc-fd-freq2 psimrcc-pt2 psimrcc-sp1 psithon1 psithon2
+                  pubchem1 pubchem2 pywrap-alias pywrap-all pywrap-basis
+                  pywrap-cbs1 pywrap-checkrun-convcrit pywrap-checkrun-rhf
                   pywrap-checkrun-rohf pywrap-checkrun-uhf pywrap-db1 pywrap-db2
-                  pywrap-db3 pywrap-freq-e-sowreap pywrap-freq-g-sowreap 
-                  pywrap-molecule pywrap-opt-sowreap rasci-c2-active rasci-h2o 
-                  rasci-ne rasscf-sp sad1 sapt1 sapt2 sapt3 sapt4 sapt5 sapt6 
+                  pywrap-db3 pywrap-freq-e-sowreap pywrap-freq-g-sowreap
+                  pywrap-molecule pywrap-opt-sowreap rasci-c2-active rasci-h2o
+                  rasci-ne rasscf-sp sad1 sapt1 sapt2 sapt3 sapt4 sapt5 sapt6
                   sapt7 sapt8 scf-bz2 scf-ecp scf-guess-read1 scf-upcast-custom-basis scf-guess-read2 scf-bs scf1 scf-occ
                   scf2 scf3 scf4 scf5 scf6 scf7 scf-property soscf-large soscf-ref
                   soscf-dft stability1 dfep2-1 dfep2-2 sapt-dft1 sapt-dft2 sapt-compare dft-custom dft-reference
-                  stability2 tu1-h2o-energy tu2-ch2-energy tu3-h2o-opt scf-response1 
-                  tu4-h2o-freq tu5-sapt tu6-cp-ne2 x2c1 x2c2 x2c3 zaptn-nh2 
+                  stability2 tu1-h2o-energy tu2-ch2-energy tu3-h2o-opt scf-response1
+                  tu4-h2o-freq tu5-sapt tu6-cp-ne2 x2c1 x2c2 x2c3 zaptn-nh2
                   options1 cubeprop-esp dft-smoke scf-hess1 scf-freq1 dft-jk scf-coverage
                   dft-custom-dhdf dft-custom-hybrid dft-custom-mgga dft-custom-gga
 )

diff --git a/tests/fcidump/CMakeLists.txt b/tests/fcidump/CMakeLists.txt
@@ -0,0 +1,3 @@
+include(TestingMacros)
+
+add_regression_test(fcidump "psi;smoketests;fcidump")