Update tests

sunqm · Jan 25, 2024 · b4748f1 · b4748f1
1 parent 3c242cc
commit b4748f1
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Showing 3 changed files with 28 additions and 17 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -39,4 +39,4 @@ jobs:
           python test_int1e_grids.py
           python test_int2c2e.py
           python test_int3c1e.py
-          #python test_int2e.py
+          python test_int2e.py --quick
diff --git a/testsuite/test_int1e.py b/testsuite/test_int1e.py
@@ -1,6 +1,7 @@
 #!/usr/bin/env python
 
 import os
+import sys
 import ctypes
 import numpy
 
@@ -13,14 +14,17 @@
             basis = {'H': gto.basis.parse('''
 H    S
    1990.8000000              1.0000000
+H    S
+      5.0250000              0.2709520              0.2
+      1.0130000              0.0                    0.5573680
 H    S
      80.8000000              0.0210870             -0.0045400              0.0000000     0.0000000
       3.3190000              0.3461290             -0.1703520              1.0000000     0.0000000
       0.9059000              0.0393780              0.1403820              0.0000000     1.0000000
 H    P
-      4.1330000              0.0868660#              0.0000000
-      1.2000000              0.0000000#              0.5000000
-      0.3827000              0.5010080#              1.0000000
+      4.1330000              0.0868660              0.0000000
+      1.2000000              0.0000000              0.5000000
+      0.3827000              0.5010080              1.0000000
 H    D
       1.0970000              1.0000000
 H    D

diff --git a/testsuite/test_int2e.py b/testsuite/test_int2e.py
@@ -1,4 +1,7 @@
+#!/usr/bin/env python
+
 import os
+import sys
 import ctypes
 import numpy
 
@@ -16,7 +19,7 @@
    1990.8000000              1.0000000
 H    S
       5.0250000              0.2709520              0.2
-      1.0130000              0.15                   0.5573680
+      1.0130000              0.0                    0.5573680
 H    S
      80.8000000              0.0210870             -0.0045400              0.0000000
       3.3190000              0.3461290             -0.1703520              0.0000000
@@ -27,17 +30,10 @@
       0.3827000              0.5010080              1.0000000
 H    D
       1.0970000              1.0000000
-H    D
-      2.1330000              0.1868660              0.0000000
-      0.3827000              0.2010080              1.0000000
-H    F
-      0.7610000              1.0000000        
 H    F
-      1.1330000              0.3868660              1.0000000
-      0.8827000              0.4010080              0.0000000
+      0.5827000              1.0000000
 H    g
-      1.1330000              0.3868660              0.0000000
-      0.8827000              0.4010080              1.0000000
+      0.8827000              1.0000000
       ''')})
 
 def make_cintopt(atm, bas, env, intor):
@@ -60,13 +56,15 @@ def run(intor, comp=1, suffix='_sph', thr=1e-7):
     else:
         intor = intor = 'c%s%s'%(intor,suffix)
     print(intor)
+    failed = False
     fn1 = getattr(_cint, intor)
     #fn2 = getattr(_cint4, intor)
     cintopt = make_cintopt(mol._atm, mol._bas, mol._env, intor)
     args = (mol._atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.natm),
             mol._bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.nbas),
             mol._env.ctypes.data_as(ctypes.c_void_p), cintopt)
     for i in range(mol.nbas):
+        print(i)
         for j in range(mol.nbas):
             for k in range(mol.nbas):
                 for l in range(mol.nbas):
@@ -84,19 +82,28 @@ def run(intor, comp=1, suffix='_sph', thr=1e-7):
                         mol._env.ctypes.data_as(ctypes.c_void_p), lib.c_null_ptr())
                     if numpy.linalg.norm(ref-buf) > thr:
                         print(intor, '| nopt', i, j, k, l, numpy.linalg.norm(ref-buf))#, ref, buf
+                        failed = True
                         #exit()
                     fn1(buf.ctypes.data_as(ctypes.c_void_p),
                         (ctypes.c_int*4)(i,j,k,l), *args)
                     if numpy.linalg.norm(ref-buf) > thr:
                         print(intor, '|', i, j, k, l, numpy.linalg.norm(ref-buf))
+                        failed = True
                         #exit()
+    if failed:
+        print('failed')
+    else:
+        print('pass')
+
+run('int2e', thr=1e-12)
+run("int2e_ip1", 3, thr=1e-12)
+if '--quick' in sys.argv:
+    exit()
 
-run('int2e')
 run('int2e', suffix='_cart')
 run("int2e_ig1"               , 3)
-run("int2e_ip1"               , 3)
 run("int2e_p1vxp1"            , 3)
-run("int2e_ig1ig2"            , 9)
+#run("int2e_ig1ig2"            , 9)
 run("int2e_spsp1"             , suffix='_spinor')
 run("int2e_spsp1spsp2"        , suffix='_spinor', thr=1e-6)
 run("int2e_srsr1"             , suffix='_spinor')