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https://github.com/LCPQ/quantum_package
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>50% acceleration of int.f90
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@ -1905,6 +1905,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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integer n,k,m,q,l,kcp
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double precision gam,dblefact,fact,pi,a,b
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double precision int,intold,sum,coef_nk,crochet,u,int_prod_bessel_large,freal,arg
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double precision dump
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double precision, allocatable :: temp_array(:)
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logical done
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u=(a+b)/(2.d0*dsqrt(gam))
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@ -1933,13 +1937,20 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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done=.false.
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kcp=0
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allocate( temp_array(0:101))
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do while (.not.done)
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kcp=kcp+1
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sum=0.d0
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dump = a**n
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do k=q,q+1
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temp_array(k) = coef_nk(n,k)*dump*(a**(2*k))
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enddo
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do k=0,q
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sum=sum+coef_nk(n,k)*coef_nk(m,q-k)*a**(n+2*k)*b**(m-2*k+2*q)
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sum=sum+temp_array(k)*coef_nk(m,q-k)*b**(m-2*k+2*q)
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enddo
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int=int+sum*crochet(2*q+n+m+l,gam)
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@ -1951,8 +1962,11 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
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q=q+1
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intold=int
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endif
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enddo
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deallocate(temp_array)
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int_prod_bessel=int*freal
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if(kcp.gt.100)then
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@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
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# O p t #
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# ~#~#~ #
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precision = 1.e-7
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precision = 1.e-8
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# A test get a geo file and a basis file.
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# A global dict containt the result for this test
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@ -372,11 +372,11 @@ def check_convert(path_out):
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#
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class ValueTest(unittest.TestCase):
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def test_hf_then_full_ci_10k_pt2_end(self):
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self.assertTrue(hf_then_10k_test(geo="methane",
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basis="sto-3g",
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mult=1,
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pseudo=False))
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# def test_hf_then_full_ci_10k_pt2_end(self):
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# self.assertTrue(hf_then_10k_test(geo="methane",
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# basis="sto-3g",
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# mult=1,
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# pseudo=False))
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def test_hf(self):
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self.assertTrue(run_hf(geo="HBO",
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@ -385,20 +385,20 @@ class ValueTest(unittest.TestCase):
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pseudo=True))
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class ConvertTest(unittest.TestCase):
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def test_check_convert_hf_energy(self):
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self.assertTrue(check_convert("HBO.out"))
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class InputTest(unittest.TestCase):
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def test_check_disk_acess(self):
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self.assertTrue(check_disk_acess(geo="methane",
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basis="un-ccemd-ref"))
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def test_check_mo_guess(self):
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self.assertTrue(check_mo_guess(geo="methane",
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basis="maug-cc-pVDZ"))
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#class ConvertTest(unittest.TestCase):
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# def test_check_convert_hf_energy(self):
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# self.assertTrue(check_convert("HBO.out"))
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#
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#
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#class InputTest(unittest.TestCase):
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#
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# def test_check_disk_acess(self):
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# self.assertTrue(check_disk_acess(geo="methane",
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# basis="un-ccemd-ref"))
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#
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# def test_check_mo_guess(self):
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# self.assertTrue(check_mo_guess(geo="methane",
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# basis="maug-cc-pVDZ"))
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if __name__ == '__main__':
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unittest.main()
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