mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
working debug version
This commit is contained in:
Yann Garniron
parent
418c096af7
commit
2b35d4b863
@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -xHost -O2 -ip -ftz -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
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# Profiling flags
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#################
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@ -1,11 +1,12 @@
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program fci_zmq
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implicit none
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integer :: i,k
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integer :: i,j,k
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logical, external :: detEq
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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integer(bit_kind) :: chk
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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@ -78,6 +79,15 @@ program fci_zmq
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endif
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E_CI_before = CI_energy
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call ezfio_set_full_ci_energy(CI_energy)
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print *, N_det , N_det_max,maxval(abs(pt2(1:N_st))), pt2_max
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do i=1, N_det
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call assert(popcnt(psi_det_sorted(1,2,i)) == 9, "nelec...")
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call assert(popcnt(psi_det_sorted(1,1,i)) == 9, "nelec...")
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!call debug_det(psi_det_sorted(1,1,i), N_int)
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do j=1,i-1
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call assert(.not. detEq(psi_det_sorted(1,1,i), psi_det_sorted(1,1,j), N_int), "OOQSDSD")
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end do
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end do
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enddo
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N_det = min(N_det_max,N_det)
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touch N_det psi_det psi_coef
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@ -46,6 +46,7 @@ subroutine get_mask_phase(det, phasemask)
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integer :: s, ni, i
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logical :: change
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phasemask = 0_8
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do s=1,2
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change = .false.
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do ni=1,N_int
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@ -71,7 +72,6 @@ subroutine select_connected(i_generator,E0,pt2,b)
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integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision :: fock_diag_tmp(2,mo_tot_num+1)
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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do l=1,N_generators_bitmask
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@ -85,7 +85,6 @@ subroutine select_connected(i_generator,E0,pt2,b)
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hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l))
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particle_mask(k,:) = hole_mask(k,:)
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enddo
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call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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enddo
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@ -96,15 +95,13 @@ subroutine spot_occupied(mask, bannedOrb)
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use bitmasks
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implicit none
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integer(bit_kind),intent(in) :: mask(N_int, 2)
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logical, intent(inout) :: bannedOrb(mo_tot_num, 2)
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integer :: s, i, ne, list(mo_tot_num)
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integer(bit_kind),intent(in) :: mask(N_int)
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logical, intent(inout) :: bannedOrb(mo_tot_num)
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integer :: i, ne, list(mo_tot_num)
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do s=1,2
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call bitstring_to_list(mask(1,s), list, ne, N_int)
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call bitstring_to_list(mask, list, ne, N_int)
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do i=1, ne
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bannedOrb(list(i), s) = .true.
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end do
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bannedOrb(list(i)) = .true.
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end do
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end subroutine
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@ -116,20 +113,21 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
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integer(bit_kind), intent(in) :: phasemask(N_int, 2)
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integer, intent(in) :: s1, s2, h1, h2, p1, p2
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logical :: change
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integer :: np
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double precision, parameter :: res(0:1) = (/1d0, -1d0/)
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!ASSERT(h1 <= h2 .and. p1 <= p2)
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change = btest(phasemask(ishft(h1, bit_kind_shift), s1), iand(h1, 63_8))
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change = xor(change, btest(phasemask(ishft(p1, bit_kind_shift), s1), iand(p1, 63_8)))
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call assert(s1 /= s2 .or. (h1 <= h2 .and. p1 <= p2), irp_here)
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np = 0
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change = btest(phasemask(1+ishft(h1, -6), s1), iand(h1-1, 63))
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change = xor(change, btest(phasemask(1+ishft(p1, -6), s1), iand(p1-1, 63)))
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if(xor(change, p1 < h1)) np = 1
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change = xor(change, btest(phasemask(ishft(h2, bit_kind_shift), s2), iand(h2, 63_8)))
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change = xor(change, btest(phasemask(ishft(p2, bit_kind_shift), s2), iand(p2, 63_8)))
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change = btest(phasemask(1+ishft(h2, -6), s2), iand(h2-1, 63))
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change = xor(change, btest(phasemask(1+ishft(p2, -6), s2), iand(p2-1, 63)))
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if(xor(change, p2 < h2)) np = np + 1
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get_phase_bi = 1d0
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if(s1 == s2) then
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if(xor(change, max(h1, p1) > min(h2, p2))) get_phase_bi = -1d0
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else
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if(change) get_phase_bi = -1d0
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end if
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if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
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get_phase_bi = res(iand(np,1))
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end subroutine
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@ -140,6 +138,7 @@ double precision function get_phase_mono(phasemask, s1, h1, p1)
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integer(bit_kind), intent(in) :: phasemask(N_int, 2)
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integer, intent(in) :: s1, h1, p1
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logical :: change
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stop "phase moni BUGGED"
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change = btest(phasemask(ishft(h1, bit_kind_shift), s1), iand(h1, 63_8))
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change = xor(change, btest(phasemask(ishft(p1, bit_kind_shift), s1), iand(p1, 63_8)))
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@ -30,7 +30,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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call assert(psi_det_generators(1,1,i_generator) == psi_det_sorted(1,1,i_generator), "sorted selex")
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do s1=1,2
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do s2=s1,2
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sp = s1
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@ -42,20 +42,24 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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h1 = hole_list(i1,s1)
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h2 = hole_list(i2,s2)
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call apply_holes(psi_det_generators(1,1,i_generator), s1,h1,s2,h2, mask, ok, N_int)
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call assert(ok, irp_here)
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logical :: banned(mo_tot_num, mo_tot_num)
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logical :: bannedOrb(mo_tot_num, 2)
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banned = .false.
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bannedOrb = .false.
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bannedOrb(h1, s1) = .true.
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bannedOrb(h2, s2) = .true.
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call spot_isinwf(mask, psi_det_sorted, i_generator, N_det, banned, fullMatch)
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if(fullMatch) cycle
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call spot_occupied(mask, bannedOrb)
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if(sp /= 2) call spot_occupied(mask(1,1), bannedOrb(1,1))
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if(sp /= 1) call spot_occupied(mask(1,2), bannedOrb(1,2))
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mat = 0d0
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call splash_pq(mask, sp, psi_det_sorted, i_generator, N_det_selectors, bannedOrb, banned, mat)
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call fill_buffer_double(i_generator, sp, h1, h2, banned, bannedOrb, fock_diag_tmp, E0, mat, buf)
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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 do
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end do
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end do
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@ -63,7 +67,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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end subroutine
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, 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 selection_types
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implicit none
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@ -73,13 +77,16 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, 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(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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logical :: ok
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integer :: s1, s2, p1, p2, ib
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integer :: s1, s2, p1, p2, ib, j
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii
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double precision, external :: diag_H_mat_elem_fock
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logical, external :: detEq
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if(N_states > 1) stop "fill_buffer_double N_states > 1"
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if(sp == 3) then
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@ -91,7 +98,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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end if
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call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
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call assert(ok, "sosoqs")
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do p1=1,mo_tot_num
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if(bannedOrb(p1, s1)) cycle
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ib = 1
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@ -101,6 +108,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if(banned(p1,p2)) cycle
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if(mat(1, p1, p2) == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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call assert(ok, "ododod")
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val = mat(1, p1, p2)
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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@ -111,7 +119,17 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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endif
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if(dabs(e_pert) > buf%mini) call add_to_selection_buffer(buf, det, e_pert)
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pt2(1) += e_pert
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if(dabs(e_pert) > buf%mini) then
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do j=1,buf%cur-1
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if(detEq(buf%det(1,1,j), det, N_int)) then
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print *, "tops"
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print *, i_generator, s1, s2, h1, h2,p1,p2
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stop
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end if
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end do
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call add_to_selection_buffer(buf, det, e_pert)
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end if
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end do
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end do
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end subroutine
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@ -124,11 +142,12 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat)
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
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integer, intent(in) :: sp, i_gen, N_sel
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logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) ! intent out
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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integer :: i, j, h(0:2,2), p(0:4,2), nt
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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mat = 0d0
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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@ -156,11 +175,12 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat)
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call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
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call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
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call assert(nt >= 2, irp_here//"qsd")
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if(i < i_gen) then
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if(nt == 4) call past_d2(banned, p, sp)
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if(nt == 3) call past_d1(bannedOrb, p)
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call assert(nt /= 2, "should have been discarded")
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else
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if(i == i_gen) mat = 0d0
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if(nt == 4) then
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call get_d2(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i))
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else if(nt == 3) then
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@ -180,98 +200,145 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2), phasemask(N_int, 2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(mo_tot_num, mo_tot_num, N_states)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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double precision, external :: get_phase_bi
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integer :: i, j, tip, ma, mi, puti, putj
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integer :: h1, h2, p1, p2
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integer :: h1, h2, p1, p2, i1, i2
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double precision :: hij, phase
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integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
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integer, parameter :: turn2(2) = (/2, 1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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tip = p(0,1) * p(0,2)
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call assert(p(0,1) + p(0,2) == 4, irp_here//"df")
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ma = sp
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if(p(0,1) > p(0,2)) ma = 1
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if(p(0,1) < p(0,2)) ma = 2
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mi = mod(ma, 2) + 1
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!print *, "d2 SPtip", SP, tip
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if(sp == 3) then
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if(tip == 3) then
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putj = p(1, 2)
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puti = p(1, mi)
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do i = 1, 3
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puti = p(i, ma)
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putj = p(i, ma)
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i1 = turn3(1,i)
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i2 = turn3(2,i)
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p1 = p(i1, ma)
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p2 = p(i2, ma)
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call assert(h(0,ma) == 2, "dmdmd")
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call assert(p(0, ma) == 3, "dmdm2")
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h1 = h(1, ma)
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h2 = h(2, ma)
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p1 = p(mod(i, 3) + 1, ma)
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p2 = p(mod(i+1, 3) + 1, ma)
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hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
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call debug_hij(hij, gen, mask, mi, ma, puti, putj)
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if(ma == 1) then
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mat(:, puti, putj) += coefs * hij
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else
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mat(:, putj, puti) += coefs * hij
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else
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mat(:, puti, putj) += coefs * hij
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end if
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end do
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else ! tip == 4
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else
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call assert(tip == 4, "df")
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do i = 1,2
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do j = 1,2
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puti = p(i, 1)
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putj = p(j, 2)
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p1 = p(mod(i, 2) + 1, 1)
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p2 = p(mod(j, 2) + 1, 2)
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p1 = p(turn2(i), 1)
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p2 = p(turn2(j), 2)
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h1 = h(1,1)
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h2 = h(1,2)
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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call debug_hij(hij, gen, mask, 1, 2, puti, putj)
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mat(:, puti, putj) += coefs * hij
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end do
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end do
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end if
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else !! AA/BB
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else
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if(tip == 0) then
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h1 = h(1, ma)
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h2 = h(2, ma)
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do i=1,3
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puti = p(i, ma)
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do j=i+1,4
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putj = p(j, ma)
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if(j == i+1) then
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p1 = p(mod(j, 4) + 1, ma)
|
||||
p2 = p(mod(j+1, 4) + 1, ma)
|
||||
else if(j == i+2) then
|
||||
p1 = p(mod(i, 4) + 1, ma)
|
||||
p2 = p(mod(j, 4) + 1, ma)
|
||||
else
|
||||
p1 = 2
|
||||
p2 = 3
|
||||
end if
|
||||
|
||||
i1 = turn2d(1, i, j)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end do
|
||||
end do
|
||||
else if(tip == 3) then
|
||||
p2 = p(1, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(1, ma)
|
||||
p1 = p(1, mi)
|
||||
call assert(ma == sp, "dldl")
|
||||
do i=1,3
|
||||
p1 = p(i, ma)
|
||||
puti = p(mod(i, 3) + 1, ma)
|
||||
putj = p(mod(i+1, 3) + 1, ma)
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, ma, mi, h1, p1, h2, p2)
|
||||
p2 = p(i, ma)
|
||||
puti = p(turn3(1,i), ma)
|
||||
putj = p(turn3(2,i), ma)
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||||
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
|
||||
mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
|
||||
end do
|
||||
else ! tip == 4
|
||||
call assert(tip == 4, "qsdf")
|
||||
puti = p(1, sp)
|
||||
putj = p(2, sp)
|
||||
p1 = p(1, mi)
|
||||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||||
call debug_hij(hij, gen, mask,ma,ma, puti, putj)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
end if
|
||||
end if
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine debug_hij(hij, gen, mask, s1, s2, p1, p2)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, ho, pa, sp, coefs)
|
||||
integer(bit_kind), intent(in) :: gen(N_int,2), mask(N_int,2)
|
||||
double precision, intent(in) :: hij
|
||||
integer, intent(in) :: s1, s2, p1, p2
|
||||
integer(bit_kind) :: det(N_int,2)
|
||||
double precision :: hij_ref, phase_ref
|
||||
logical :: ok
|
||||
integer :: degree
|
||||
integer :: exc(0:2,2,2)
|
||||
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
call assert(ok, "nokey")
|
||||
call i_H_j_phase_out(gen,det,N_int,hij_ref,phase_ref,exc,degree)
|
||||
if(hij /= hij_ref) then
|
||||
print *, hij, hij_ref
|
||||
print *, s1, s2, p1, p2
|
||||
call debug_det(gen, N_int)
|
||||
call debug_det(mask, N_int)
|
||||
stop
|
||||
end if
|
||||
|
||||
! print *, "fourar", hij, hij_ref,s1,s2
|
||||
end function
|
||||
|
||||
|
||||
subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
@ -280,87 +347,155 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, ho, pa, sp, coef
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||||
double precision :: hij, tmp_row(N_states, mo_tot_num)
|
||||
double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
|
||||
double precision, external :: get_phase_bi
|
||||
|
||||
logical :: lbanned(mo_tot_num, 2), ok
|
||||
integer :: ms, i, i1, i2, j, hole, tmp, s(3), p(3)
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib
|
||||
|
||||
integer, intent(in) :: ho(0:2,2), pa(0:4,2), sp
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
do i = 1, pa(0,1)
|
||||
s(i) = 1
|
||||
p(i) = pa(i, 1)
|
||||
end do
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
j = i
|
||||
|
||||
do i = 1, pa(0,2)
|
||||
s(j) = 2
|
||||
p(j) = pa(i, 2)
|
||||
j += 1
|
||||
end do
|
||||
|
||||
if(ho(0,1) == 1) then
|
||||
hole = ho(1,1)
|
||||
else
|
||||
hole = ho(1,2)
|
||||
end if
|
||||
|
||||
lbanned = bannedOrb
|
||||
|
||||
do i=1, 3
|
||||
lbanned(p(i), s(i)) = .true.
|
||||
do i=1, p(0,1)
|
||||
lbanned(p(i,1), 1) = .true.
|
||||
end do
|
||||
do i=1, p(0,2)
|
||||
lbanned(p(i,2), 2) = .true.
|
||||
end do
|
||||
|
||||
do i=1, 3
|
||||
if(lbanned(p(i), s(i))) cycle
|
||||
if(sp /= 3 .and. sp /= s(i)) cycle
|
||||
ms = sp
|
||||
if(sp == 3) ms = mod(s(i), 2) + 1
|
||||
i1 = mod(i,3)+1
|
||||
i2 = mod(i+1,3)+1
|
||||
ma = 1
|
||||
if(p(0,2) >= 2) ma = 2
|
||||
mi = turn2(ma)
|
||||
!print *, "d1 SP", sp, p(0,1)*p(0,2)
|
||||
|
||||
if(s(i1) /= s(i2)) then
|
||||
if(s(i1) /= ms) then
|
||||
tmp = i1
|
||||
i1 = i2
|
||||
i2 = tmp
|
||||
end if
|
||||
if(sp == 3) then
|
||||
!move MA
|
||||
call assert(p(0,1)*p(0,2) == 2, "ddmmm")
|
||||
puti = p(1,mi)
|
||||
hfix = h(1,ma)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
tmp_row = 0d0
|
||||
do j=1,mo_tot_num
|
||||
if(lbanned(j, s(i))) cycle
|
||||
tmp_row(:, j) += coefs * integral8(p(i1), p(i2), j, hole) * get_phase_bi(phasemask, 1, 2, j, p(i1), hole, p(i2))
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma)) cycle
|
||||
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
if(ms == 1) then
|
||||
mat(:, :, p(i)) += tmp_row
|
||||
else
|
||||
mat(:, p(i), :) += tmp_row
|
||||
end if
|
||||
else
|
||||
do j=1,mo_tot_num
|
||||
if(lbanned(j, s(i))) cycle
|
||||
tmp_row(:, j) += coefs * (integral8(p(i1), p(i2), j, hole) - integral8(p(i2), p(i1), j, hole)) * get_phase_bi(phasemask, 1, 2, j, p(i1), hole, p(i2))
|
||||
do putj=hfix+1, mo_tot_num
|
||||
if(lbanned(putj, ma)) cycle
|
||||
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
mat(:, :p(i), p(i)) += tmp_row(:, :p(i))
|
||||
mat(:, p(i), p(i):) += tmp_row(:, p(i):)
|
||||
end if
|
||||
end do
|
||||
!! MONO
|
||||
do i=1, 2
|
||||
do j=i+1,3
|
||||
if(bannedOrb(p(i), s(i)) .or. bannedOrb(p(j), s(j))) cycle
|
||||
if((s(i) /= s(j) .or. sp /= s(i)) .and. (s(i) == s(j) .or. sp /= 3)) cycle
|
||||
call apply_particles(mask, s(i), p(i), s(j), p(j), det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
|
||||
if(s(i) == s(j)) then
|
||||
mat(:, p(i), p(j)) += coefs * hij
|
||||
else if(s(i) == 1) then
|
||||
mat(:, p(i), p(j)) += coefs * hij
|
||||
if(ma == 1) then
|
||||
mat(:,:,puti) += tmp_row(:,:)
|
||||
else
|
||||
mat(:, p(j), p(i)) += coefs * hij
|
||||
mat(:,puti,:) += tmp_row(:,:)
|
||||
end if
|
||||
end if
|
||||
|
||||
!MOVE MI
|
||||
pfix = p(1,mi)
|
||||
tmp_row = 0d0
|
||||
tmp_row2 = 0d0
|
||||
do puti=1,mo_tot_num
|
||||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||||
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
|
||||
tmp_row(:,puti) += hij * coefs
|
||||
putj = p2
|
||||
hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||||
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
|
||||
tmp_row2(:,puti) += hij * coefs
|
||||
end do
|
||||
|
||||
if(mi == 1) then
|
||||
mat(:,:,p1) += tmp_row(:,:)
|
||||
mat(:,:,p2) += tmp_row2(:,:)
|
||||
else
|
||||
mat(:,p1,:) += tmp_row(:,:)
|
||||
mat(:,p2,:) += tmp_row2(:,:)
|
||||
end if
|
||||
else
|
||||
if(p(0,ma) == 3) then
|
||||
do i=1,3
|
||||
hfix = h(1,ma)
|
||||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
tmp_row = 0d0
|
||||
do putj=1,hfix-1
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
do putj=hfix+1,mo_tot_num
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
|
||||
tmp_row(:,putj) += hij * coefs
|
||||
end do
|
||||
|
||||
mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
|
||||
mat(:, puti, puti:) += tmp_row(:,puti:)
|
||||
end do
|
||||
else
|
||||
call assert(sp == ma, "sp == ma")
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
tmp_row = 0d0
|
||||
tmp_row2 = 0d0
|
||||
do puti=1,mo_tot_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||||
call debug_hij(hij, gen, mask, ma, ma, putj, puti)
|
||||
tmp_row(:,puti) += hij * coefs
|
||||
|
||||
putj = p1
|
||||
hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||||
call debug_hij(hij, gen, mask, ma, ma, putj, puti)
|
||||
tmp_row2(:,puti) += hij * coefs
|
||||
end do
|
||||
mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
|
||||
mat(:,p2,p2:) += tmp_row(:,p2:)
|
||||
mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
|
||||
mat(:,p1,p1:) += tmp_row2(:,p1:)
|
||||
end if
|
||||
end if
|
||||
|
||||
!! MONO
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
do i1=1,p(0,s1)
|
||||
ib = 1
|
||||
if(s1 == s2) ib = i1+1
|
||||
do i2=ib,p(0,s2)
|
||||
p1 = p(i1,s1)
|
||||
p2 = p(i2,s2)
|
||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
mat(:, p1, p2) += coefs * hij
|
||||
end do
|
||||
end do
|
||||
end subroutine
|
||||
@ -373,51 +508,57 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2), phasemask(N_int, 2)
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num), banned(mo_tot_num, mo_tot_num)
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
integer :: i, j, s, h1, h2, p1, p2
|
||||
double precision :: hij
|
||||
integer :: i, j, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: hij, phase
|
||||
double precision, external :: get_phase_bi
|
||||
logical :: ok
|
||||
|
||||
!print *, "d0 SP", sp
|
||||
|
||||
if(sp == 3) then ! AB
|
||||
h1 = p(1,1)
|
||||
h2 = p(1,2)
|
||||
do p1=1, mo_tot_num
|
||||
if(bannedOrb(i)) cycle
|
||||
if(bannedOrb(p1, 1)) cycle
|
||||
do p2=1, mo_tot_num
|
||||
if(bannedOrb(j)) cycle
|
||||
if(banned(i, j)) cycle ! rentable?
|
||||
if(bannedOrb(p2,2)) cycle
|
||||
if(banned(p1, p2)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2) then
|
||||
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
|
||||
call assert(ok, "zsdq")
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
mat(:, p1, p2) += coefs * hij
|
||||
else
|
||||
mat(:, p1, p2) += coefs * integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
call debug_hij(hij, gen, mask, 1, 2, p1, p2)
|
||||
mat(:, p1, p2) += coefs * hij
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
else ! AA BB
|
||||
s = 1
|
||||
if(p(0,2) == 2) s =2
|
||||
h1 = p(1,s)
|
||||
h2 = p(2,s)
|
||||
do p1=1, mo_tot_num
|
||||
if(bannedOrb(i)) cycle
|
||||
do p2=p1+1, mo_tot_num
|
||||
if(bannedOrb(j)) cycle
|
||||
if(banned(i, j)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2 .or. p1 == h2 .or. p2 == h1) then
|
||||
call apply_particles(mask, s,p1,s,p2, det, ok, N_int)
|
||||
ASSERT(ok)
|
||||
p1 = p(1,sp)
|
||||
p2 = p(2,sp)
|
||||
do puti=1, mo_tot_num
|
||||
if(bannedOrb(puti, sp)) cycle
|
||||
do putj=puti+1, mo_tot_num
|
||||
if(bannedOrb(putj, sp)) cycle
|
||||
if(banned(puti, putj)) cycle ! rentable?
|
||||
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
|
||||
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
|
||||
call ASSERT(ok, "ssss")
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
mat(:, p1, p2) += coefs * hij
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
else
|
||||
mat(:, p1, p2) += coefs * (integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2))* get_phase_bi(phasemask, s, s, h1, p1, h2, p2)
|
||||
hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
|
||||
mat(:, puti, putj) += coefs * hij
|
||||
call debug_hij(hij, gen, mask, sp, sp, puti, putj)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
@ -490,7 +631,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch)
|
||||
genl : do i=1, N
|
||||
do j=1, N_int
|
||||
if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl
|
||||
if(iand(det(j,2,i), mask(j,2)) /= mask(j, 1)) cycle genl
|
||||
if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
|
||||
end do
|
||||
|
||||
if(i < i_gen) then
|
||||
@ -505,7 +646,8 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch)
|
||||
|
||||
call bitstring_to_list(myMask(1,1), list(1), na, N_int)
|
||||
call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int)
|
||||
|
||||
call assert(na + nb == 2, "oyo")
|
||||
call assert(na == 1 .or. list(1) < list(2), "sqdsmmmm")
|
||||
banned(list(1), list(2)) = .true.
|
||||
end do genl
|
||||
end subroutine
|
||||
|
||||
@ -1,13 +1,13 @@
|
||||
|
||||
|
||||
subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
|
||||
subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Select determinants connected to i_det by H
|
||||
END_DOC
|
||||
integer, intent(in) :: i_generator
|
||||
integer, intent(in) :: i_gen
|
||||
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)
|
||||
@ -23,10 +23,10 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
|
||||
|
||||
do k=1,N_int
|
||||
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
|
||||
hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
|
||||
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
|
||||
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
|
||||
hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
|
||||
hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
|
||||
particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
|
||||
particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
|
||||
enddo
|
||||
|
||||
! Create lists of holes and particles
|
||||
@ -39,27 +39,25 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
|
||||
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
|
||||
|
||||
|
||||
do sp=1,2
|
||||
do i=1, N_holes(sp)
|
||||
h1 = hole_list(i,sp)
|
||||
call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
|
||||
|
||||
call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
|
||||
call assert(ok, irp_here)
|
||||
bannedOrb = .false.
|
||||
|
||||
call spot_hasBeen(mask, sp, psi_det_sorted, i_generator, N_det, bannedOrb, fullMatch)
|
||||
|
||||
bannedOrb(h1) = .true.
|
||||
call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
|
||||
if(fullMatch) cycle
|
||||
call spot_occupied(mask, bannedOrb)
|
||||
call spot_occupied(mask(1,sp), bannedOrb)
|
||||
vect = 0d0
|
||||
call splash_p(mask, sp, psi_det_sorted(1,1,i_generator), N_det_selectors - i_generator + 1, bannedOrb, vect)
|
||||
call fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, vect, buf)
|
||||
call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect)
|
||||
call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
|
||||
end do
|
||||
enddo
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, vect, buf)
|
||||
subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
@ -69,6 +67,7 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num)
|
||||
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
double precision, intent(inout) :: pt2(N_states)
|
||||
type(selection_buffer), intent(inout) :: buf
|
||||
logical :: ok
|
||||
integer :: s1, s2, p1, p2, ib
|
||||
@ -83,7 +82,7 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
|
||||
do p1=1,mo_tot_num
|
||||
if(bannedOrb(p1)) cycle
|
||||
if(vect(1, p1) == 0d0) cycle
|
||||
call apply_particle(mask, s1, p1, det, ok, N_int)
|
||||
call apply_particle(mask, sp, p1, det, ok, N_int)
|
||||
val = vect(1, p1)
|
||||
|
||||
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||
@ -94,16 +93,18 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
|
||||
else
|
||||
e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
|
||||
endif
|
||||
pt2(1) += e_pert
|
||||
if(dabs(e_pert) > buf%mini) call add_to_selection_buffer(buf, det, e_pert)
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine splash_p(mask, sp, det, N_sel, bannedOrb, vect)
|
||||
subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
|
||||
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel), phasemask(N_int,2,N_sel)
|
||||
double precision, intent(in) :: coefs(N_states, N_sel)
|
||||
integer, intent(in) :: sp, N_sel
|
||||
logical, intent(inout) :: bannedOrb(mo_tot_num)
|
||||
double precision, intent(inout) :: vect(N_states, mo_tot_num)
|
||||
@ -138,11 +139,11 @@ subroutine splash_p(mask, sp, det, N_sel, bannedOrb, vect)
|
||||
call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
|
||||
if(nt == 3) then
|
||||
call get_m2(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, psi_selectors_coef_transp(1, i))
|
||||
call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
|
||||
else if(nt == 2) then
|
||||
call get_m1(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, psi_selectors_coef_transp(1, i))
|
||||
call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
|
||||
else
|
||||
call get_m0(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, psi_selectors_coef_transp(1, i))
|
||||
call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
@ -161,34 +162,44 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
double precision :: hij
|
||||
double precision, external :: get_phase_bi
|
||||
|
||||
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
|
||||
if(h(0,sp) == 2) then
|
||||
h1 = h(1, sp)
|
||||
h2 = h(2, sp)
|
||||
do i=1,3
|
||||
p1 = p(mod(i,3) + 1, sp)
|
||||
p2 = p(mod(i+1,3) + 1, sp)
|
||||
puti = p(i, sp)
|
||||
p1 = p(turn3_2(1,i), sp)
|
||||
p2 = p(turn3_2(2,i), sp)
|
||||
hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)
|
||||
hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
|
||||
vect(:, p(i,sp)) += hij * coefs
|
||||
call debug_hij_mo(hij, gen, mask, sp, puti)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
else if(h(0,sp) == 1) then
|
||||
sfix = mod(sp,2)+1
|
||||
sfix = turn2(sp)
|
||||
hfix = h(1,sfix)
|
||||
pfix = p(1,sfix)
|
||||
hmob = h(1,sp)
|
||||
do j=1,2
|
||||
puti = p(j, sp)
|
||||
pmob = p(mod(j,2)+1, sp)
|
||||
hij = integral8(hfix, hmob, pfix, pmob)
|
||||
pmob = p(turn2(j), sp)
|
||||
hij = integral8(pfix, pmob, hfix, hmob)
|
||||
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
|
||||
call debug_hij_mo(hij, gen, mask, sp, puti)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
else
|
||||
puti = p(1,sp)
|
||||
sfix = mod(sp,2)+1
|
||||
hij = integral8(p(1,sfix), p(2,sfix), h(1,sfix), h(2,sfix))
|
||||
hij *= get_phase_bi(phasemask, sfix, sfix, h(1,sfix), p(1,sfix), h(2,sfix), p(2,sfix))
|
||||
sfix = turn2(sp)
|
||||
p1 = p(1,sfix)
|
||||
p2 = p(2,sfix)
|
||||
h1 = h(1,sfix)
|
||||
h2 = h(2,sfix)
|
||||
hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2))
|
||||
hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
|
||||
call debug_hij_mo(hij, gen, mask, sp, puti)
|
||||
vect(:, puti) += hij * coefs
|
||||
end if
|
||||
end subroutine
|
||||
@ -214,8 +225,11 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
sh = 1
|
||||
if(h(0,2) == 1) sh = 2
|
||||
hole = h(1, sh)
|
||||
lbanned(p(1,sp)) = .true.
|
||||
if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
|
||||
!print *, "SPm1", sp, sh
|
||||
|
||||
p1 = p(1, sp)
|
||||
lbanned(p1) = .true.
|
||||
|
||||
if(sp == sh) then
|
||||
p2 = p(2, sp)
|
||||
@ -223,37 +237,40 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
|
||||
do i=1,hole-1
|
||||
if(lbanned(i)) cycle
|
||||
hij = (integral8(hole, i, p1, p2) - integral8(i, hole, p1, p2))
|
||||
hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
|
||||
call debug_hij_mo(hij, gen, mask, sp, i)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
do i=hole+1,mo_tot_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = (integral8(hole, i, p1, p2) - integral8(i, hole, p1, p2))
|
||||
hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
|
||||
call debug_hij_mo(hij, gen, mask, sp, i)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
|
||||
call apply_particle(mask, sp, p2, det, ok, N_int)
|
||||
call assert(ok, "OKE223")
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
vect(:, p2) += hij * coefs
|
||||
else
|
||||
p2 = p(1, sh)
|
||||
do i=1,mo_tot_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = integral8(i,hole,p1,p2)
|
||||
hij = integral8(p1, p2, i, hole)
|
||||
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
|
||||
call debug_hij_mo(hij, gen, mask, sp, i)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
end if
|
||||
|
||||
!MONO
|
||||
|
||||
call apply_particle(mask, sp, p1, det, ok, N_int)
|
||||
call assert(ok, "OKQQE2")
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
vect(:, p1) += hij * coefs
|
||||
|
||||
if(sp == sh) then
|
||||
call apply_particle(mask, sp, p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
vect(:, p2) += hij * coefs
|
||||
end if
|
||||
!print *, "endouille"
|
||||
end subroutine
|
||||
|
||||
|
||||
@ -276,8 +293,9 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
do i=1,mo_tot_num
|
||||
if(lbanned(i)) cycle
|
||||
call apply_particle(mask, sp, i, det, ok, N_int)
|
||||
call assert(ok, "qsdo")
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
vect(1, i) = vect(1, i) + hij * coefs(1)
|
||||
vect(:, i) += hij * coefs
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
@ -331,3 +349,32 @@ subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine debug_hij_mo(hij, gen, mask, s1, p1)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int,2), mask(N_int,2)
|
||||
double precision, intent(in) :: hij
|
||||
integer, intent(in) :: s1, p1
|
||||
integer(bit_kind) :: det(N_int,2)
|
||||
double precision :: hij_ref, phase_ref
|
||||
logical :: ok
|
||||
integer :: degree
|
||||
integer :: exc(0:2,2,2)
|
||||
logical, external :: detEq
|
||||
|
||||
call apply_particle(mask, s1, p1, det, ok, N_int)
|
||||
call assert(ok, "nokey_mo")
|
||||
call assert(.not. detEq(det, gen, N_int), "Hii ...")
|
||||
call i_H_j_phase_out(gen,det,N_int,hij_ref,phase_ref,exc,degree)
|
||||
if(hij /= hij_ref) then
|
||||
print *, hij, hij_ref
|
||||
print *, s1, p1
|
||||
call debug_det(gen, N_int)
|
||||
call debug_det(mask, N_int)
|
||||
call debug_det(det, N_int)
|
||||
stop
|
||||
end if
|
||||
end function
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user