diff --git a/testsuite/test_3c2e.py b/testsuite/test_3c2e.py index 84782091..0a8bd057 100644 --- 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 index ab4f4961..db796797 100644 --- 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)