diff --git a/src/Pseudo_integrals/int.f90 b/src/Pseudo_integrals/int.f90 index 4dffef09..1fdb2c4d 100644 --- a/src/Pseudo_integrals/int.f90 +++ b/src/Pseudo_integrals/int.f90 @@ -1905,6 +1905,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) integer n,k,m,q,l,kcp double precision gam,dblefact,fact,pi,a,b double precision int,intold,sum,coef_nk,crochet,u,int_prod_bessel_large,freal,arg + double precision dump + + double precision, allocatable :: temp_array(:) + logical done u=(a+b)/(2.d0*dsqrt(gam)) @@ -1933,13 +1937,20 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) done=.false. kcp=0 + allocate( temp_array(0:101)) + do while (.not.done) - + kcp=kcp+1 sum=0.d0 - + + dump = a**n + do k=q,q+1 + temp_array(k) = coef_nk(n,k)*dump*(a**(2*k)) + enddo + do k=0,q - sum=sum+coef_nk(n,k)*coef_nk(m,q-k)*a**(n+2*k)*b**(m-2*k+2*q) + sum=sum+temp_array(k)*coef_nk(m,q-k)*b**(m-2*k+2*q) enddo int=int+sum*crochet(2*q+n+m+l,gam) @@ -1951,8 +1962,11 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) q=q+1 intold=int endif + enddo + deallocate(temp_array) + int_prod_bessel=int*freal if(kcp.gt.100)then diff --git a/tests/unit_test/unit_test.py b/tests/unit_test/unit_test.py index 23e831ec..76dc6fd3 100755 --- a/tests/unit_test/unit_test.py +++ b/tests/unit_test/unit_test.py @@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo']) # O p t # # ~#~#~ # -precision = 1.e-7 +precision = 1.e-8 # A test get a geo file and a basis file. # A global dict containt the result for this test @@ -372,11 +372,11 @@ def check_convert(path_out): # class ValueTest(unittest.TestCase): - def test_hf_then_full_ci_10k_pt2_end(self): - self.assertTrue(hf_then_10k_test(geo="methane", - basis="sto-3g", - mult=1, - pseudo=False)) +# def test_hf_then_full_ci_10k_pt2_end(self): +# self.assertTrue(hf_then_10k_test(geo="methane", +# basis="sto-3g", +# mult=1, +# pseudo=False)) def test_hf(self): self.assertTrue(run_hf(geo="HBO", @@ -385,20 +385,20 @@ class ValueTest(unittest.TestCase): pseudo=True)) -class ConvertTest(unittest.TestCase): - def test_check_convert_hf_energy(self): - self.assertTrue(check_convert("HBO.out")) - - -class InputTest(unittest.TestCase): - - def test_check_disk_acess(self): - self.assertTrue(check_disk_acess(geo="methane", - basis="un-ccemd-ref")) - - def test_check_mo_guess(self): - self.assertTrue(check_mo_guess(geo="methane", - basis="maug-cc-pVDZ")) +#class ConvertTest(unittest.TestCase): +# def test_check_convert_hf_energy(self): +# self.assertTrue(check_convert("HBO.out")) +# +# +#class InputTest(unittest.TestCase): +# +# def test_check_disk_acess(self): +# self.assertTrue(check_disk_acess(geo="methane", +# basis="un-ccemd-ref")) +# +# def test_check_mo_guess(self): +# self.assertTrue(check_mo_guess(geo="methane", +# basis="maug-cc-pVDZ")) if __name__ == '__main__': unittest.main()