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fixed fragmentation

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This commit is contained in:
Yann Garniron 2017-01-13 08:15:36 +01:00
parent 28f1c57697
commit 4908a68983
1 changed files with 54 additions and 34 deletions
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50
plugins/Full_CI_ZMQ/selection.irp.f
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@ -261,16 +261,12 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
end do
end subroutine
! Selection double
! ----------------
subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: i_generator
integer, intent(in) :: i_generator, subset
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
double precision, intent(in) :: E0(N_states)
@ -287,6 +283,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical :: monoAdo, monoBdo;
integer :: maskInd
maskInd = -1
monoAdo = .true.
monoBdo = .true.
@ -339,6 +337,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
do s1=1,2
do i1=N_holes(s1),1,-1 ! Generate low excitations first
!if(subset /= 0 .and. mod(maskInd, 10) /= (subset-1)) then
! maskInd += 1
! cycle
!end if
maskInd += 1
if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
h1 = hole_list(i1,s1)
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
@ -387,27 +398,30 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
end if
end do
end if
do s2=s1,2
sp = s1
if(s1 /= s2) sp = 3
ib = 1
if(s1 == s2) ib = i1+1
monoAdo = .true.
do i2=N_holes(s2),ib,-1 ! Generate low excitations first
h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int)
logical :: banned(mo_tot_num, mo_tot_num,2)
logical :: bannedOrb(mo_tot_num, 2)
if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int)
banned = .false.
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
bannedOrb(1:mo_tot_num, 1:2) = .true.
do s3=1,2
do i=1,N_particles(s3)
@ -426,9 +440,14 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
end if
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
mat = 0d0
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
end if
enddo
if(s1 /= s2) monoBdo = .false.
enddo
@ -437,6 +456,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
end subroutine
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
use bitmasks
use selection_types