Update tests

.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

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

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):
@@ -60,6 +56,7 @@ 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)
@@ -84,19 +81,28 @@ 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')