mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-23 21:52:25 +02:00
working on complex selection
This commit is contained in:
Kevin Gasperich
parent
299243e2ce
commit
10fc3a6fc4
|
|
@ -276,11 +276,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
|
||||
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
|
||||
double precision, allocatable :: coef_fullminilist_rev(:,:)
|
||||
double precision, allocatable :: coef_fullminilist_rev_complex(:,:)
|
||||
complex*16, allocatable :: coef_fullminilist_rev_complex(:,:)
|
||||
|
||||
|
||||
double precision, allocatable :: mat(:,:,:)
|
||||
double precision, allocatable :: mat_complex(:,:,:)
|
||||
complex*16, allocatable :: mat_complex(:,:,:)
|
||||
|
||||
logical :: monoAdo, monoBdo
|
||||
integer :: maskInd
|
||||
|
|
@ -288,7 +288,12 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp
|
||||
PROVIDE psi_bilinear_matrix_transp_order
|
||||
if (is_complex) then
|
||||
PROVIDE psi_selectors_coef_transp_complex
|
||||
else
|
||||
PROVIDE psi_selectors_coef_transp
|
||||
endif
|
||||
|
||||
monoAdo = .true.
|
||||
monoBdo = .true.
|
||||
|
|
@ -425,9 +430,18 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
! !$OMP CRITICAL
|
||||
! print *, 'Step1: ', i_generator, preinteresting(0)
|
||||
! !$OMP END CRITICAL
|
||||
|
||||
|
||||
!------------------------------------------------------------|
|
||||
! |
|
||||
! Real |
|
||||
! |
|
||||
!------------------------------------------------------------|
|
||||
allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
|
||||
if (is_complex) then
|
||||
allocate (mat_complex(N_states, mo_num, mo_num))
|
||||
else
|
||||
allocate (mat(N_states, mo_num, mo_num))
|
||||
endif
|
||||
maskInd = -1
|
||||
|
||||
integer :: nb_count, maskInd_save
|
||||
|
|
@ -636,7 +650,17 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
! !$OMP CRITICAL
|
||||
! print *, 'Step3: ', i_generator, h1, interesting(0)
|
||||
! !$OMP END CRITICAL
|
||||
|
||||
if (is_complex) then
|
||||
call splash_pq_complex(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat_complex, interesting)
|
||||
|
||||
if(.not.pert_2rdm)then
|
||||
call fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat_complex, buf)
|
||||
else
|
||||
print*,irp_here,' not implemented for complex'
|
||||
stop -1
|
||||
!call fill_buffer_double_rdm_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat_complex, buf,fullminilist, coef_fullminilist_rev_complex, fullinteresting(0))
|
||||
endif
|
||||
else
|
||||
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
|
||||
|
||||
if(.not.pert_2rdm)then
|
||||
|
|
@ -644,6 +668,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
else
|
||||
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
|
||||
endif
|
||||
endif!complex
|
||||
end if
|
||||
enddo
|
||||
if(s1 /= s2) monoBdo = .false.
|
||||
|
|
@ -655,7 +680,12 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
enddo
|
||||
enddo
|
||||
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
|
||||
deallocate(banned, bannedOrb,mat)
|
||||
deallocate(banned, bannedOrb)
|
||||
if (is_complex) then
|
||||
deallocate(mat_complex)
|
||||
else
|
||||
deallocate(mat)
|
||||
endif
|
||||
end subroutine
|
||||
|
||||
|
||||
|
|
@ -1911,3 +1941,796 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
end
|
||||
|
||||
|
||||
!==============================================================================!
|
||||
! !
|
||||
! Complex !
|
||||
! !
|
||||
!==============================================================================!
|
||||
|
||||
subroutine fill_buffer_double_complex(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
|
||||
!todo: check indices for complex?
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator, sp, h1, h2
|
||||
complex*16, intent(in) :: mat(N_states, mo_num, mo_num)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
|
||||
double precision, intent(in) :: fock_diag_tmp(mo_num)
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
double precision, intent(inout) :: pt2(N_states)
|
||||
double precision, intent(inout) :: variance(N_states)
|
||||
double precision, intent(inout) :: norm(N_states)
|
||||
type(selection_buffer), intent(inout) :: buf
|
||||
logical :: ok
|
||||
integer :: s1, s2, p1, p2, ib, j, istate
|
||||
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
||||
double precision :: e_pert, delta_E, val, Hii, w, tmp
|
||||
complex*16 :: alpha_h_psi, coef, val_c
|
||||
double precision, external :: diag_H_mat_elem_fock
|
||||
double precision :: E_shift
|
||||
|
||||
! logical, external :: detEq
|
||||
! double precision, allocatable :: values(:)
|
||||
! integer, allocatable :: keys(:,:)
|
||||
! integer :: nkeys
|
||||
|
||||
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
|
||||
E_shift = 0.d0
|
||||
|
||||
if (h0_type == 'SOP') then
|
||||
j = det_to_occ_pattern(i_generator)
|
||||
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
|
||||
endif
|
||||
|
||||
do p1=1,mo_num
|
||||
if(bannedOrb(p1, s1)) cycle
|
||||
ib = 1
|
||||
if(sp /= 3) ib = p1+1
|
||||
|
||||
do p2=ib,mo_num
|
||||
|
||||
! -----
|
||||
! /!\ Generating only single excited determinants doesn't work because a
|
||||
! determinant generated by a single excitation may be doubly excited wrt
|
||||
! to a determinant of the future. In that case, the determinant will be
|
||||
! detected as already generated when generating in the future with a
|
||||
! double excitation.
|
||||
!
|
||||
! if (.not.do_singles) then
|
||||
! if ((h1 == p1) .or. (h2 == p2)) then
|
||||
! cycle
|
||||
! endif
|
||||
! endif
|
||||
!
|
||||
! if (.not.do_doubles) then
|
||||
! if ((h1 /= p1).and.(h2 /= p2)) then
|
||||
! cycle
|
||||
! endif
|
||||
! endif
|
||||
! -----
|
||||
|
||||
if(bannedOrb(p2, s2)) cycle
|
||||
if(banned(p1,p2)) cycle
|
||||
|
||||
val = maxval(cdabs(mat(1:N_states, p1, p2)))
|
||||
if( val == 0d0) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
|
||||
if (do_only_cas) then
|
||||
integer, external :: number_of_holes, number_of_particles
|
||||
if (number_of_particles(det)>0) then
|
||||
cycle
|
||||
endif
|
||||
if (number_of_holes(det)>0) then
|
||||
cycle
|
||||
endif
|
||||
endif
|
||||
|
||||
if (do_ddci) then
|
||||
logical, external :: is_a_two_holes_two_particles
|
||||
if (is_a_two_holes_two_particles(det)) then
|
||||
cycle
|
||||
endif
|
||||
endif
|
||||
|
||||
if (do_only_1h1p) then
|
||||
logical, external :: is_a_1h1p
|
||||
if (.not.is_a_1h1p(det)) cycle
|
||||
endif
|
||||
|
||||
Hii = diag_h_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||
|
||||
w = 0d0
|
||||
|
||||
! integer(bit_kind) :: occ(N_int,2), n
|
||||
! call occ_pattern_of_det(det,occ,N_int)
|
||||
! call occ_pattern_to_dets_size(occ,n,elec_alpha_num,N_int)
|
||||
|
||||
|
||||
do istate=1,N_states
|
||||
delta_E = E0(istate) - Hii + E_shift
|
||||
alpha_h_psi = mat(istate, p1, p2)
|
||||
val_c = alpha_h_psi + alpha_h_psi
|
||||
tmp = dsqrt(delta_E * delta_E + cdabs(val_c * val_c))
|
||||
if (delta_E < 0.d0) then
|
||||
tmp = -tmp
|
||||
endif
|
||||
e_pert = 0.5d0 * (tmp - delta_E)
|
||||
if (dabs(alpha_h_psi) > 1.d-4) then
|
||||
coef = e_pert / alpha_h_psi
|
||||
else
|
||||
coef = alpha_h_psi / delta_E
|
||||
endif
|
||||
pt2(istate) = pt2(istate) + e_pert
|
||||
variance(istate) = variance(istate) + cdabs(alpha_h_psi * alpha_h_psi)
|
||||
norm(istate) = norm(istate) + cdabs(coef * coef)
|
||||
|
||||
!!!DEBUG
|
||||
! integer :: k
|
||||
! double precision :: alpha_h_psi_2,hij
|
||||
! alpha_h_psi_2 = 0.d0
|
||||
! do k = 1,N_det_selectors
|
||||
! call i_H_j(det,psi_selectors(1,1,k),N_int,hij)
|
||||
! alpha_h_psi_2 = alpha_h_psi_2 + psi_selectors_coef(k,istate) * hij
|
||||
! enddo
|
||||
! if(dabs(alpha_h_psi_2 - alpha_h_psi).gt.1.d-12)then
|
||||
! call debug_det(psi_det_generators(1,1,i_generator),N_int)
|
||||
! call debug_det(det,N_int)
|
||||
! print*,'alpha_h_psi,alpha_h_psi_2 = ',alpha_h_psi,alpha_h_psi_2
|
||||
! stop
|
||||
! endif
|
||||
!!!DEBUG
|
||||
|
||||
select case (weight_selection)
|
||||
|
||||
case(5)
|
||||
! Variance selection
|
||||
w = w - cdabs(alpha_h_psi * alpha_h_psi) * selection_weight(istate)
|
||||
|
||||
case(6)
|
||||
w = w - cdabs(coef * coef) * selection_weight(istate)
|
||||
|
||||
case default
|
||||
! Energy selection
|
||||
w = w + e_pert * selection_weight(istate)
|
||||
|
||||
end select
|
||||
end do
|
||||
|
||||
|
||||
if(pseudo_sym)then
|
||||
if(cdabs(mat(1, p1, p2)).lt.thresh_sym)then
|
||||
w = 0.d0
|
||||
endif
|
||||
endif
|
||||
|
||||
! w = dble(n) * w
|
||||
|
||||
if(w <= buf%mini) then
|
||||
call add_to_selection_buffer(buf, det, w)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
subroutine splash_pq_complex(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
|
||||
!todo: check indices for complex?
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes the contributions A(r,s) by
|
||||
! comparing the external determinant to all the internal determinants det(i).
|
||||
! an applying two particles (r,s) to the mask.
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: sp, i_gen, N_sel
|
||||
integer, intent(in) :: interesting(0:N_sel)
|
||||
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
|
||||
logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_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(bit_kind) :: phasemask(N_int,2)
|
||||
|
||||
PROVIDE psi_selectors_coef_transp_complex psi_det_sorted
|
||||
mat = 0d0
|
||||
|
||||
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
|
||||
if (interesting(i) < 0) then
|
||||
stop 'prefetch interesting(i) and det(i)'
|
||||
endif
|
||||
|
||||
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
|
||||
if(nt > 4) cycle
|
||||
|
||||
do j=2,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 = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt > 4) cycle
|
||||
|
||||
if (interesting(i) == i_gen) then
|
||||
if(sp == 3) then
|
||||
do k=1,mo_num
|
||||
do j=1,mo_num
|
||||
banned(j,k,2) = banned(k,j,1)
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do k=1,mo_num
|
||||
do l=k+1,mo_num
|
||||
banned(l,k,1) = banned(k,l,1)
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end if
|
||||
|
||||
if (interesting(i) >= i_gen) then
|
||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
|
||||
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
|
||||
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
|
||||
do j=2,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_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
|
||||
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
|
||||
|
||||
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
|
||||
if(nt == 4) then
|
||||
! call get_d2_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
||||
call get_d2_complex(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_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
||||
call get_d1_complex(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
||||
else
|
||||
! call get_d0_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
||||
call get_d0_complex(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) then
|
||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
call past_d2(banned, p, sp)
|
||||
else if(nt == 3) then
|
||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
call past_d1(bannedOrb, p)
|
||||
end if
|
||||
end do
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine get_d2_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!todo: check all indices for complex; check coef conjg for complex
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
complex*16, intent(in) :: coefs(N_states)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
double precision, external :: get_phase_bi
|
||||
complex*16, external :: mo_two_e_integral_complex
|
||||
|
||||
integer :: i, j, k, tip, ma, mi, puti, putj
|
||||
integer :: h1, h2, p1, p2, i1, i2
|
||||
double precision :: phase
|
||||
complex*16 :: hij
|
||||
|
||||
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/))
|
||||
integer, parameter :: turn2(2) = (/2, 1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
|
||||
tip = p(0,1) * p(0,2)
|
||||
|
||||
ma = sp
|
||||
if(p(0,1) > p(0,2)) ma = 1
|
||||
if(p(0,1) < p(0,2)) ma = 2
|
||||
mi = mod(ma, 2) + 1
|
||||
|
||||
if(sp == 3) then
|
||||
if(ma == 2) bant = 2
|
||||
|
||||
if(tip == 3) then
|
||||
puti = p(1, mi)
|
||||
if(bannedOrb(puti, mi)) return
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
|
||||
do i = 1, 3
|
||||
putj = p(i, ma)
|
||||
if(banned(putj,puti,bant)) cycle
|
||||
i1 = turn3(1,i)
|
||||
i2 = turn3(2,i)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
|
||||
hij = mo_two_e_integral_complex(p1, p2, h1, h2) - mo_two_e_integral_complex(p2, p1, h1, h2)
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
|
||||
if(ma == 1) then
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, putj, puti) = mat(k, putj, puti) + coefs(k) * hij
|
||||
enddo
|
||||
else
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
else
|
||||
h1 = h(1,1)
|
||||
h2 = h(1,2)
|
||||
do j = 1,2
|
||||
putj = p(j, 2)
|
||||
if(bannedOrb(putj, 2)) cycle
|
||||
p2 = p(turn2(j), 2)
|
||||
do i = 1,2
|
||||
puti = p(i, 1)
|
||||
|
||||
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
|
||||
p1 = p(turn2(i), 1)
|
||||
|
||||
hij = mo_two_e_integral_complex(p1, p2, h1, h2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
else
|
||||
if(tip == 0) then
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
do i=1,3
|
||||
puti = p(i, ma)
|
||||
if(bannedOrb(puti,ma)) cycle
|
||||
do j=i+1,4
|
||||
putj = p(j, ma)
|
||||
if(bannedOrb(putj,ma)) cycle
|
||||
if(banned(puti,putj,1)) cycle
|
||||
|
||||
i1 = turn2d(1, i, j)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
hij = mo_two_e_integral_complex(p1, p2, h1, h2) - mo_two_e_integral_complex(p2,p1, h1, h2)
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
else if(tip == 3) then
|
||||
h1 = h(1, mi)
|
||||
h2 = h(1, ma)
|
||||
p1 = p(1, mi)
|
||||
do i=1,3
|
||||
puti = p(turn3(1,i), ma)
|
||||
if(bannedOrb(puti,ma)) cycle
|
||||
putj = p(turn3(2,i), ma)
|
||||
if(bannedOrb(putj,ma)) cycle
|
||||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
hij = mo_two_e_integral_complex(p1, p2, h1, h2)
|
||||
if (hij == (0.d0,0.d0)) cycle
|
||||
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
|
||||
if (puti < putj) then
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
|
||||
enddo
|
||||
else
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, putj, puti) = mat(k, putj, puti) + coefs(k) * hij
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
else ! tip == 4
|
||||
puti = p(1, sp)
|
||||
putj = p(2, sp)
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
p1 = p(1, mi)
|
||||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
hij = (mo_two_e_integral_complex(p1, p2, h1, h2) - mo_two_e_integral_complex(p2,p1, h1, h2))
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end
|
||||
|
||||
|
||||
subroutine get_d1_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!todo: check all indices for complex; check coef conjg for complex
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
complex*16, intent(in) :: coefs(N_states)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
double precision, external :: get_phase_bi
|
||||
complex*16, external :: mo_two_e_integral_complex
|
||||
logical :: ok
|
||||
|
||||
logical, allocatable :: lbanned(:,:)
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
|
||||
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l
|
||||
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
complex*16, allocatable :: hij_cache(:,:)
|
||||
complex*16 :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
|
||||
PROVIDE mo_integrals_map N_int
|
||||
|
||||
allocate (lbanned(mo_num, 2))
|
||||
allocate (hij_cache(mo_num,2))
|
||||
lbanned = bannedOrb
|
||||
|
||||
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
|
||||
|
||||
ma = 1
|
||||
if(p(0,2) >= 2) ma = 2
|
||||
mi = turn2(ma)
|
||||
|
||||
bant = 1
|
||||
|
||||
if(sp == 3) then
|
||||
!move MA
|
||||
if(ma == 2) bant = 2
|
||||
puti = p(1,mi)
|
||||
hfix = h(1,ma)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1, mo_num
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
|
||||
if(ma == 1) then
|
||||
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,puti,l) = mat(k,puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
|
||||
!MOVE MI
|
||||
pfix = p(1,mi)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map)
|
||||
call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
|
||||
putj = p1
|
||||
do puti=1,mo_num !HOT
|
||||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
! enddo
|
||||
!
|
||||
putj = p2
|
||||
! do puti=1,mo_num !HOT
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
|
||||
do k=1,N_states
|
||||
tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
|
||||
if(mi == 1) then
|
||||
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
|
||||
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row(k,l)
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
|
||||
else ! sp /= 3
|
||||
|
||||
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)
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
do putj=1,hfix-1
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1,mo_num
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
endif
|
||||
end do
|
||||
|
||||
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||
do l=puti,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, l) = mat(k, puti,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end do
|
||||
else
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
tmp_row = (0.d0,0.d0)
|
||||
tmp_row2 = (0.d0,0.d0)
|
||||
call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map)
|
||||
call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map)
|
||||
putj = p2
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,1)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,2)
|
||||
if (hij /= (0.d0,0.d0)) then
|
||||
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
do k=1,N_states
|
||||
tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
|
||||
do l=p2,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p2,l) = mat(k,p2,l) + tmp_row(k,l)
|
||||
enddo
|
||||
enddo
|
||||
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
|
||||
do l=p1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k,p1,l) = mat(k,p1,l) + tmp_row2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
deallocate(lbanned,hij_cache)
|
||||
|
||||
!! 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) .or. banned(p1, p2, 1)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
call i_h_j_complex(gen, det, N_int, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine get_d0_complex(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
!todo: check all indices for complex; check coef conjg for complex
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
complex*16, intent(in) :: coefs(N_states)
|
||||
complex*16, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: phase
|
||||
complex*16 :: hij
|
||||
double precision, external :: get_phase_bi
|
||||
double precision, external :: mo_two_e_integral_complex
|
||||
logical :: ok
|
||||
|
||||
integer, parameter :: bant=1
|
||||
complex*16, allocatable :: hij_cache1(:), hij_cache2(:)
|
||||
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
|
||||
|
||||
|
||||
if(sp == 3) then ! AB
|
||||
h1 = p(1,1)
|
||||
h2 = p(1,2)
|
||||
do p1=1, mo_num
|
||||
if(bannedOrb(p1, 1)) cycle
|
||||
call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
|
||||
do p2=1, mo_num
|
||||
if(bannedOrb(p2,2)) cycle
|
||||
if(banned(p1, p2, bant)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2) then
|
||||
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
|
||||
call i_h_j_complex(gen, det, N_int, hij)
|
||||
else
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
hij = hij_cache1(p2) * phase
|
||||
end if
|
||||
if (hij == 0.d0) cycle
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
|
||||
else ! AA BB
|
||||
p1 = p(1,sp)
|
||||
p2 = p(2,sp)
|
||||
do puti=1, mo_num
|
||||
if(bannedOrb(puti, sp)) cycle
|
||||
call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
|
||||
call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
|
||||
do putj=puti+1, mo_num
|
||||
if(bannedOrb(putj, sp)) cycle
|
||||
if(banned(puti, putj, bant)) 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 i_h_j_complex(gen, det, N_int, hij)
|
||||
if (hij == 0.d0) cycle
|
||||
else
|
||||
hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
|
||||
if (hij == 0.d0) cycle
|
||||
hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
|
||||
end if
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
deallocate(hij_cache1,hij_cache2)
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -267,6 +267,7 @@ subroutine run_slave_main
|
|||
nproc_target = nthreads_pt2
|
||||
ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
|
||||
|
||||
!todo: change memory estimate for complex
|
||||
do
|
||||
mem = rss + & !
|
||||
nproc_target * 8.d0 * & ! bytes
|
||||
|
|
|
|||
|
|
@ -92,13 +92,13 @@ subroutine run_stochastic_cipsi
|
|||
pt2 = 0.d0
|
||||
variance = 0.d0
|
||||
norm = 0.d0
|
||||
if (is_complex) then
|
||||
call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||
norm, to_select) ! Stochastic PT2 and selection
|
||||
else
|
||||
! if (is_complex) then
|
||||
! call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||
! norm, to_select) ! Stochastic PT2 and selection
|
||||
! else
|
||||
call zmq_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||
norm, to_select) ! Stochastic PT2 and selection
|
||||
endif
|
||||
! endif
|
||||
|
||||
do k=1,N_states
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm(k))
|
||||
|
|
@ -155,13 +155,13 @@ subroutine run_stochastic_cipsi
|
|||
pt2(:) = 0.d0
|
||||
variance(:) = 0.d0
|
||||
norm(:) = 0.d0
|
||||
if (is_complex) then
|
||||
call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
||||
norm,0) ! Stochastic PT2
|
||||
else
|
||||
! if (is_complex) then
|
||||
! call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
||||
! norm,0) ! Stochastic PT2
|
||||
! else
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
||||
norm,0) ! Stochastic PT2
|
||||
endif
|
||||
! endif
|
||||
|
||||
do k=1,N_states
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm(k))
|
||||
|
|
|
|||
|
|
@ -7,6 +7,9 @@ current:
|
|||
splash_pq (separate real/complex)
|
||||
get_d{0,1,2} (separate real/complex)
|
||||
fill_buffer_double (separate real/complex)
|
||||
started splash_pq, get_d{0,1,2}, fill_buffer_double for complex
|
||||
need to check hole particle index ordering (also in select_singles_and_doubles)
|
||||
need to check for coef dconjg
|
||||
|
||||
fci
|
||||
run_{,stochastic_}cipsi
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user