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https://github.com/LCPQ/quantum_package
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fixed fragmentation
This commit is contained in:
Yann Garniron
parent
28f1c57697
commit
4908a68983
@ -261,16 +261,12 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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end do
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end do
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end subroutine
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end subroutine
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subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
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! Selection double
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! ----------------
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subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
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use bitmasks
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use bitmasks
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use selection_types
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use selection_types
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implicit none
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implicit none
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integer, intent(in) :: i_generator
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integer, intent(in) :: i_generator, subset
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(in) :: E0(N_states)
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@ -287,7 +283,9 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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logical :: monoAdo, monoBdo;
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logical :: monoAdo, monoBdo;
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integer :: maskInd
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maskInd = -1
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monoAdo = .true.
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monoAdo = .true.
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monoBdo = .true.
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monoBdo = .true.
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@ -339,6 +337,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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do s1=1,2
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do s1=1,2
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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!if(subset /= 0 .and. mod(maskInd, 10) /= (subset-1)) then
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! maskInd += 1
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! cycle
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!end if
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maskInd += 1
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if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
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h1 = hole_list(i1,s1)
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h1 = hole_list(i1,s1)
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call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
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call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
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@ -387,48 +398,56 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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end if
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end if
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end do
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end do
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end if
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do s2=s1,2
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do s2=s1,2
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sp = s1
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sp = s1
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if(s1 /= s2) sp = 3
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if(s1 /= s2) sp = 3
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ib = 1
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ib = 1
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if(s1 == s2) ib = i1+1
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if(s1 == s2) ib = i1+1
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monoAdo = .true.
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monoAdo = .true.
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do i2=N_holes(s2),ib,-1 ! Generate low excitations first
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do i2=N_holes(s2),ib,-1 ! Generate low excitations first
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h2 = hole_list(i2,s2)
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call apply_hole(pmask, s2,h2, mask, ok, N_int)
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: bannedOrb(mo_tot_num, 2)
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logical :: bannedOrb(mo_tot_num, 2)
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banned = .false.
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if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
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h2 = hole_list(i2,s2)
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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call apply_hole(pmask, s2,h2, mask, ok, N_int)
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banned = .false.
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if(fullMatch) cycle
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bannedOrb(1:mo_tot_num, 1:2) = .true.
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do s3=1,2
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bannedOrb(1:mo_tot_num, 1:2) = .true.
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do i=1,N_particles(s3)
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do s3=1,2
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bannedOrb(particle_list(i,s3), s3) = .false.
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do i=1,N_particles(s3)
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enddo
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bannedOrb(particle_list(i,s3), s3) = .false.
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enddo
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enddo
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enddo
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if(s1 /= s2) then
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if(s1 /= s2) then
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if(monoBdo) then
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if(monoBdo) then
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bannedOrb(h1,s1) = .false.
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bannedOrb(h1,s1) = .false.
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end if
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end if
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if(monoAdo) then
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if(monoAdo) then
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bannedOrb(h2,s2) = .false.
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bannedOrb(h2,s2) = .false.
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monoAdo = .false.
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monoAdo = .false.
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end if
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end if
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end if
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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mat = 0d0
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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end if
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end if
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mat = 0d0
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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enddo
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enddo
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if(s1 /= s2) monoBdo = .false.
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if(s1 /= s2) monoBdo = .false.
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enddo
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enddo
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@ -437,6 +456,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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end subroutine
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end subroutine
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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use bitmasks
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use bitmasks
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use selection_types
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use selection_types
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