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Reduced memory (phasemask)

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This commit is contained in:
Anthony Scemama 2017-05-18 17:54:37 +02:00
parent ce623221cd
commit e8f35b59d4
1 changed files with 21 additions and 25 deletions
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46
plugins/Full_CI_ZMQ/selection.irp.f
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@ -31,16 +31,6 @@ double precision function integral8(i,j,k,l)
end function
BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)]
use bitmasks
implicit none
integer :: i
do i=1, N_det
call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i))
end do
END_PROVIDER
subroutine assert(cond, msg)
character(*), intent(in) :: msg
@ -56,19 +46,23 @@ end subroutine
subroutine get_mask_phase(det, phasemask)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: det(N_int, 2)
integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size)
integer :: s, ni, i
logical :: change
integer(bit_kind), intent(in) :: det(N_int, 2)
integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size)
integer :: s, ni, i
logical :: change
phasemask = 0_1
do s=1,2
change = .false.
do ni=1,N_int
do i=0,bit_kind_size-1
if(BTEST(det(ni, s), i)) change = .not. change
if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1
if(BTEST(det(ni, s), i)) then
change = .not. change
endif
if(change) then
phasemask(s, ishft(ni-1,bit_kind_shift) + i + 1) = 1_1
endif
end do
end do
end do
@ -626,13 +620,14 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer(1) :: phasemask(2,N_int*bit_kind_size)
! logical :: bandon
!
! bandon = .false.
PROVIDE psi_phasemask psi_selectors_coef_transp
PROVIDE psi_selectors_coef_transp
mat = 0d0
do i=1,N_int
@ -691,12 +686,13 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
if (interesting(i) >= i_gen) then
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask)
if(nt == 4) then
call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else if(nt == 3) then
call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else
call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
end if
else
if(nt == 4) call past_d2(banned, p, sp)