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optimizations

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This commit is contained in:
Anthony Scemama 2010-10-05 19:07:42 +02:00
parent 1ddc502c46
commit 0e1c2f74a9
1 changed files with 46 additions and 28 deletions
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74
src/eplf_function.irp.f
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@ -237,8 +237,8 @@ BEGIN_PROVIDER [ real, eplf_value_p ]
if ( (aa > 0.d0).and.(ab > 0.d0) ) then
aa = min(1.d0,aa)
ab = min(1.d0,ab)
aa = -(dlog(aa)/eplf_gamma)
ab = -(dlog(ab)/eplf_gamma)
aa = -dlog(aa)/eplf_gamma
ab = -dlog(ab)/eplf_gamma
aa = dsqrt(aa)
ab = dsqrt(ab)
eplf_value_p = (aa-ab)/(aa+ab+eps)
@ -330,6 +330,7 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
end function
double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
implicit none
include 'constants.F'
@ -363,10 +364,15 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
t(2) = (p1*xp1+gmma*xr)
xab(2) = xp1-xr
xp = t(2)*inv_p(2)
c = exp(- real(ab(1)*inv_p(1)*xab(1)**2 + &
ab(2)*inv_p(2)*xab(2)**2) )
S(0,0) = dsqrt(pi*inv_p(2))*c
c = real(ab(1)*inv_p(1)*xab(1)**2 + &
ab(2)*inv_p(2)*xab(2)**2)
if ( c > 32.d0 ) then
ao_eplf_integral_primitive_oneD = 0.d0
return
endif
c = exp(-c)
!S(0,0) = dsqrt(pi*inv_p(2))*c
S(0,0) = 1.d0 ! Factor is applied at the end
! Obara-Saika recursion
@ -397,7 +403,7 @@ double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
enddo
enddo
ao_eplf_integral_primitive_oneD = S(i,j)
ao_eplf_integral_primitive_oneD = dsqrt(pi*inv_p(2))*S(i,j)*c ! Application of the factor of S(0,0)
end function
@ -508,27 +514,32 @@ double precision function ao_eplf_integral(i,j,gmma,center)
nucl_coord(ao_nucl(j),1), &
ao_power(j,1), &
gmma, &
center(1)) * &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),2), &
ao_power(i,2), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),2), &
ao_power(j,2), &
gmma, &
center(2)) * &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),3), &
ao_power(i,3), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),3), &
ao_power(j,3), &
gmma, &
center(3))
! ao_eplf_integral += integral*ao_coef(i,p)*ao_coef(j,q)
buffer(p) += integral*ao_coef(i,p)*ao_coef(j,q)
center(1))
if (integral /= 0.d0) then
integral *= &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),2), &
ao_power(i,2), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),2), &
ao_power(j,2), &
gmma, &
center(2))
if (integral /= 0.d0) then
integral *= &
ao_eplf_integral_primitive_oneD( &
ao_expo(i,p), &
nucl_coord(ao_nucl(i),3), &
ao_power(i,3), &
ao_expo(j,q), &
nucl_coord(ao_nucl(j),3), &
ao_power(j,3), &
gmma, &
center(3))
buffer(p) += integral*ao_coef(i,p)*ao_coef(j,q)
endif
endif
enddo
enddo
do p=1,ao_prim_num_max
@ -555,3 +566,10 @@ double precision function mo_eplf_integral(i,j)
end function