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>50% acceleration of int.f90

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This commit is contained in:
Thomas Applencourt 2015-05-05 15:19:17 +02:00
parent a8eaf1cfb4
commit 69c872333b
2 changed files with 37 additions and 23 deletions
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16
src/Pseudo_integrals/int.f90
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@ -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

40
tests/unit_test/unit_test.py
View File

@ -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()