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Anthony Scemama 2012-05-31 22:43:06 +02:00
parent ce07d1dc50
commit 8a1c7a03a8
2 changed files with 4 additions and 3 deletions
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3
src/Util.irp.f
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@ -20,13 +20,14 @@ double precision function binom(k,n)
implicit none implicit none
integer, intent(in) :: k,n integer, intent(in) :: k,n
double precision, save :: memo(0:20,0:20) double precision, save :: memo(0:20,0:20)
!DEC$ ATTRIBUTES ALIGN : 32 :: memo
integer, save :: ifirst integer, save :: ifirst
double precision :: fact double precision :: fact
if (ifirst == 0) then if (ifirst == 0) then
ifirst = 1 ifirst = 1
integer :: i,j integer :: i,j
do j=0,20 do j=0,20
do i=0,i do i=0,j
memo(i,j) = fact(j)/(fact(i)*fact(j-i)) memo(i,j) = fact(j)/(fact(i)*fact(j-i))
enddo enddo
enddo enddo

4
src/det.irp.f
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@ -241,7 +241,6 @@ BEGIN_PROVIDER [ integer, two_e_density_num_max ]
endif endif
enddo enddo
print *, two_e_density_num_max
enddo enddo
enddo enddo
@ -275,7 +274,7 @@ END_PROVIDER
two_e_density_num = 0 two_e_density_num = 0
PROVIDE det PROVIDE det elec_alpha_num
do k=1,det_num do k=1,det_num
det_k = det_coef(k) det_k = det_coef(k)
@ -552,6 +551,7 @@ BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ]
enddo enddo
real :: ckl, phase real :: ckl, phase
integer :: exc(4), det_exc integer :: exc(4), det_exc
PROVIDE mo_closed_num elec_num_2 elec_alpha_num
do k=1,det_num do k=1,det_num
do l=k,det_num do l=k,det_num
ckl = det_coef(k)*det_coef(l) ckl = det_coef(k)*det_coef(l)