Merge branch 'master' of ssh://github.com/sunqm/libcint

sunqm · May 14, 2020 · 34108d9 · 34108d9
2 parents b42531d + ec49c00
commit 34108d9
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Showing 2 changed files with 26 additions and 24 deletions.
diff --git a/testsuite/test_3c2e.py b/testsuite/test_3c2e.py
@@ -1,6 +1,7 @@
 #!/usr/bin/env python
 # $Id$
 # -*- coding: utf-8
+from __future__ import print_function
 
 '''
 test libcint
@@ -194,13 +195,13 @@ def test_int3c2e_sph(name, fnref, vref, dim, place):
  intoref(pref, shls, c_atm, natm, c_bas, nbas, c_env, opt)
  intor(pop, shls, c_atm, natm, c_bas, nbas, c_env, opt)
  if not numpy.allclose(opref[:nd], op[:nd]):
- print 'Fail:', name, i,j,k
+ print('Fail:', name, i,j,k)
  v1 += abs(numpy.array(op[:nd])).sum()
  cnt += nd
  if close(v1, vref, cnt, place):
- print "pass: ", name
+ print("pass: ", name)
  else:
- print "* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref
+ print("* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref)
 
 
 def sf2spinor(mat, i, j, bas):
@@ -255,13 +256,13 @@ def test_int3c2e_spinor(name, fnref, vref, dim, place):
  intor(op.ctypes.data_as(ctypes.c_void_p), shls,
  c_atm, natm, c_bas, nbas, c_env, opt)
  if not numpy.allclose(zmat, op[:,:,:,0]):
- print 'Fail:', name, i,j,k
+ print('Fail:', name, i,j,k)
  v1 += abs(numpy.array(op)).sum()
  cnt += op.size
  if close(v1, vref, cnt, place):
- print "pass: ", name
+ print("pass: ", name)
  else:
- print "* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref
+ print("* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref)
 
 
 def test_int2c_sph(name, fnref, vref, dim, place):
@@ -286,13 +287,13 @@ def test_int2c_sph(name, fnref, vref, dim, place):
  shls = (ctypes.c_int * 2)(i, k)
  intor(pop, shls, c_atm, natm, c_bas, nbas, c_env, opt)
  if not numpy.allclose(opref[:nd], op[:nd]):
- print 'Fail:', name, i,k
+ print('Fail:', name, i,k)
  v1 += abs(numpy.array(op[:nd])).sum()
  cnt += nd
  if close(v1, vref, cnt, place):
- print "pass: ", name
+ print("pass: ", name)
  else:
- print "* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref
+ print("* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref)
 
 
 

diff --git a/testsuite/test_cint.py b/testsuite/test_cint.py
@@ -1,6 +1,7 @@
 #!/usr/bin/env python
 # $Id$
 # -*- coding: utf-8
+from __future__ import print_function
 
 '''
 test libcint
@@ -160,9 +161,9 @@ def test_int1e_sph(name, vref, dim, place):
  v1 += abs(numpy.array(op[:di*dj*dim])).sum()
  cnt += di*dj*dim
  if close(v1, vref, cnt, place):
- print "pass: ", name
+ print("pass: ", name)
  else:
- print "* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref
+ print("* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref)
 
 def cdouble_to_cmplx(arr):
  return numpy.array(arr)[0::2] + numpy.array(arr)[1::2] * 1j
@@ -182,9 +183,9 @@ def test_int1e_spinor(name, vref, dim, place):
  v1 += abs(cdouble_to_cmplx(op[:di*dj*dim*2])).sum()
  cnt += di*dj*dim*2
  if close(v1, vref, cnt, place):
- print "pass: ", name
+ print("pass: ", name)
  else:
- print "* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref
+ print("* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref)
 
 def max_loc(arr):
  loc = []
@@ -222,11 +223,11 @@ def test_comp1e_spinor(name1, name_ref, shift, dim, place):
  - cdouble_to_cmplx(op_ref[:di*dj*dim*2]).reshape(di,dj,dim))
  if numpy.round(dd, place).sum():
  maxi = dd.argmax()
- print "* FAIL: ", name1, "/", name_ref, ". shell:", i, j, \
+ print("* FAIL: ", name1, "/", name_ref, ". shell:", i, j, \
  "err:", dd.flatten()[maxi], \
- "/", op_ref[maxi*2]+op_ref[maxi*2+1]*1j
+ "/", op_ref[maxi*2]+op_ref[maxi*2+1]*1j)
  return
- print "pass: ", name1, "/", name_ref
+ print("pass: ", name1, "/", name_ref)
 
 ####################
 def test_int2e_sph(name, vref, dim, place):
@@ -248,9 +249,9 @@ def test_int2e_sph(name, vref, dim, place):
  v1 += abs(numpy.array(op[:di*dj*dk*dl*dim])).sum()
  cnt += di*dj*dk*dl*dim
  if close(v1, vref, cnt, place):
- print "pass: ", name
+ print("pass: ", name)
  else:
- print "* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref
+ print("* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref)
 
 def test_int2e_spinor(name, vref, dim, place):
  intor = getattr(_cint, name)
@@ -271,9 +272,9 @@ def test_int2e_spinor(name, vref, dim, place):
  v1 += abs(cdouble_to_cmplx(op[:di*dj*dk*dl*dim*2])).sum()
  cnt += di*dj*dk*dl*dim*2
  if close(v1, vref, cnt, place):
- print "pass: ", name
+ print("pass: ", name)
  else:
- print "* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref
+ print("* FAIL: ", name, ". err:", '%.16g' % abs(v1-vref), "/", vref)
 
 def test_comp2e_spinor(name1, name_ref, shift, dim, place):
  intor = getattr(_cint, name1)
@@ -309,11 +310,11 @@ def test_comp2e_spinor(name1, name_ref, shift, dim, place):
  - cdouble_to_cmplx(op_ref[:di*dj*dk*dl*dim*2]).reshape(di,dj,dk,dl,dim))
  if numpy.round(dd, place).sum():
  maxi = dd.argmax()
- print "* FAIL: ", name1, "/", name_ref, ". shell:", i, j, k, l, \
+ print("* FAIL: ", name1, "/", name_ref, ". shell:", i, j, k, l, \
  "err:", dd.flatten()[maxi], \
- "/", op_ref[maxi*2]+op_ref[maxi*2+1]*1j
+ "/", op_ref[maxi*2]+op_ref[maxi*2+1]*1j)
  return
- print "pass: ", name1, "/", name_ref
+ print("pass: ", name1, "/", name_ref)
 
 
 
@@ -442,4 +443,4 @@ def close(v1, vref, count, place):
  v1 += abs(opzz-oprr[:,:,8]).sum()
  v1 += abs(opr2-oprr[:,:,0]-oprr[:,:,4]-oprr[:,:,8]).sum()
  if round(v1/(di*dj), 13):
- print "* FAIL: ", i, j, v1
+ print("* FAIL: ", i, j, v1)