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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

Fixed get_ao_bielec_integral

This commit is contained in:
Anthony Scemama 2016-11-04 14:45:08 +01:00
parent 09ead73dc7
commit a5a34a02f1
3 changed files with 7 additions and 26 deletions

View File

@ -84,8 +84,8 @@ program fci_zmq
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = 1.d0
threshold_generators = 0.9999d0
threshold_selectors = threshold_selectors_pt2
threshold_generators = threshold_generators_pt2
TOUCH threshold_selectors threshold_generators
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(0, pt2)

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@ -76,27 +76,6 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
enddo
enddo
! !TODO DEBUG
! integer :: j,s
! do i=1,nd
! do j=1,i-1
! na=0
! do k=1,Nint
! if((d(k,1,j) /= d(k,1,i)).or. &
! (d(k,2,j) /= d(k,2,i))) then
! s=1
! exit
! endif
! enddo
! if ( j== 0 ) then
! print *, 'det ',i,' and ',j,' equal:'
! call debug_det(d(1,1,j),Nint)
! call debug_det(d(1,1,i),Nint)
! stop
! endif
! enddo
! enddo
! !TODO DEBUG
end
recursive subroutine rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,amax,Nint)

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@ -152,7 +152,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
END_PROVIDER
double precision function get_ao_bielec_integral(i,j,k,l,map)
double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
use map_module
implicit none
BEGIN_DOC
@ -179,15 +179,16 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
get_ao_bielec_integral = dble(tmp)
tmp = tmp
else
ii = l-ao_integrals_cache_min
ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
get_ao_bielec_integral = ao_integrals_cache(ii)
tmp = ao_integrals_cache(ii)
endif
endif
result = tmp
end
@ -676,6 +677,7 @@ integer function load_$ao_integrals(filename)
real(integral_kind), pointer :: val(:)
integer :: iknd, kknd
integer*8 :: n, j
double precision :: get_$ao_bielec_integral
load_$ao_integrals = 1
open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
read(66,err=98,end=98) iknd, kknd