mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
389 lines
12 KiB
Fortran
389 lines
12 KiB
Fortran
|
|
|
|
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_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)
|
|
double precision, intent(inout) :: pt2(N_states)
|
|
type(selection_buffer), intent(inout) :: buf
|
|
|
|
double precision :: vect(N_states, mo_tot_num)
|
|
logical :: bannedOrb(mo_tot_num)
|
|
integer :: i, k
|
|
integer :: h1,h2,s1,s2,i1,i2,ib,sp
|
|
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
|
|
logical :: fullMatch, ok
|
|
|
|
|
|
do k=1,N_int
|
|
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
|
|
! -----------------------------------
|
|
|
|
integer :: N_holes(2), N_particles(2)
|
|
integer :: hole_list(N_int*bit_kind_size,2)
|
|
integer :: particle_list(N_int*bit_kind_size,2)
|
|
|
|
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_gen), sp, h1, mask, ok, N_int)
|
|
!call assert(ok, irp_here)
|
|
bannedOrb = .false.
|
|
bannedOrb(h1) = .true.
|
|
call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
|
|
if(fullMatch) cycle
|
|
call spot_occupied(mask(1,sp), bannedOrb)
|
|
vect = 0d0
|
|
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, pt2, vect, buf)
|
|
use bitmasks
|
|
use selection_types
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator, sp, h1
|
|
double precision, intent(in) :: vect(N_states, mo_tot_num)
|
|
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
|
|
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
|
double precision :: e_pert, delta_E, val, Hii
|
|
double precision, external :: diag_H_mat_elem_fock
|
|
|
|
if(N_states > 1) stop "fill_buffer_single N_states > 1"
|
|
|
|
call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
|
|
|
|
do p1=1,mo_tot_num
|
|
if(bannedOrb(p1)) cycle
|
|
if(vect(1, p1) == 0d0) cycle
|
|
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)
|
|
|
|
delta_E = E0(1) - Hii
|
|
if (delta_E < 0.d0) then
|
|
e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
|
|
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, 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(1), intent(in) :: phasemask(N_int*bit_kind_size, 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)
|
|
|
|
integer :: i, j, h(0:2,2), p(0:3,2), nt
|
|
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
|
|
|
|
do i=1,N_int
|
|
negMask(i,1) = not(mask(i,1))
|
|
negMask(i,2) = not(mask(i,2))
|
|
end do
|
|
|
|
do i=1, N_sel
|
|
nt = 0
|
|
do j=1,N_int
|
|
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
|
|
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
|
|
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
|
end do
|
|
|
|
if(nt > 3) cycle
|
|
|
|
do j=1,N_int
|
|
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
|
|
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
|
|
end do
|
|
|
|
call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
|
|
call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
|
|
|
|
call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
|
|
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), 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), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
|
|
else
|
|
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
|
|
|
|
|
|
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
|
integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
|
|
logical, intent(in) :: bannedOrb(mo_tot_num)
|
|
double precision, intent(in) :: coefs(N_states)
|
|
double precision, intent(inout) :: vect(N_states, mo_tot_num)
|
|
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
|
integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
|
|
double precision :: hij
|
|
double precision, external :: get_phase_bi, integral8
|
|
|
|
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
|
|
puti = p(i, sp)
|
|
if(bannedOrb(puti)) cycle
|
|
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)
|
|
!call debug_hij_mo(hij, gen, mask, sp, puti)
|
|
vect(:, puti) += hij * coefs
|
|
end do
|
|
else if(h(0,sp) == 1) then
|
|
sfix = turn2(sp)
|
|
hfix = h(1,sfix)
|
|
pfix = p(1,sfix)
|
|
hmob = h(1,sp)
|
|
do j=1,2
|
|
puti = p(j, sp)
|
|
if(bannedOrb(puti)) cycle
|
|
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)
|
|
if(.not. bannedOrb(puti)) then
|
|
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 if
|
|
end subroutine
|
|
|
|
|
|
|
|
subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
|
integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
|
|
logical, intent(in) :: bannedOrb(mo_tot_num)
|
|
double precision, intent(in) :: coefs(N_states)
|
|
double precision, intent(inout) :: vect(N_states, mo_tot_num)
|
|
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
|
integer :: i, hole, p1, p2, sh
|
|
logical :: ok, lbanned(mo_tot_num)
|
|
integer(bit_kind) :: det(N_int, 2)
|
|
double precision :: hij
|
|
double precision, external :: get_phase_bi, integral8
|
|
|
|
lbanned = bannedOrb
|
|
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)
|
|
|
|
if(sp == sh) then
|
|
p2 = p(2, sp)
|
|
lbanned(p2) = .true.
|
|
|
|
do i=1,hole-1
|
|
if(lbanned(i)) cycle
|
|
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(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(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
|
|
|
|
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
|
|
|
|
!print *, "endouille"
|
|
end subroutine
|
|
|
|
|
|
subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
|
integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
|
|
logical, intent(in) :: bannedOrb(mo_tot_num)
|
|
double precision, intent(in) :: coefs(N_states)
|
|
double precision, intent(inout) :: vect(N_states, mo_tot_num)
|
|
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
|
integer :: i
|
|
logical :: ok, lbanned(mo_tot_num)
|
|
integer(bit_kind) :: det(N_int, 2)
|
|
double precision :: hij
|
|
|
|
lbanned = bannedOrb
|
|
lbanned(p(1,sp)) = .true.
|
|
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(:, i) += hij * coefs
|
|
end do
|
|
end subroutine
|
|
|
|
|
|
subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
|
|
integer, intent(in) :: i_gen, N, sp
|
|
logical, intent(inout) :: banned(mo_tot_num)
|
|
logical, intent(out) :: fullMatch
|
|
|
|
|
|
integer :: i, j, na, nb, list(3), nt
|
|
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
|
|
|
|
fullMatch = .false.
|
|
|
|
do i=1,N_int
|
|
negMask(i,1) = not(mask(i,1))
|
|
negMask(i,2) = not(mask(i,2))
|
|
end do
|
|
|
|
genl : do i=1, N
|
|
nt = 0
|
|
|
|
do j=1, N_int
|
|
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
|
|
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
|
|
nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
|
|
end do
|
|
|
|
if(nt > 3) cycle
|
|
|
|
if(nt <= 2 .and. i < i_gen) then
|
|
fullMatch = .true.
|
|
return
|
|
end if
|
|
|
|
call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
|
|
|
|
if(nt == 3 .and. i < i_gen) then
|
|
do j=1,na
|
|
banned(list(j)) = .true.
|
|
end do
|
|
else if(nt == 1 .and. na == 1) then
|
|
banned(list(1)) = .true.
|
|
end if
|
|
end do genl
|
|
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
|
|
|