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phasemask is integer*4

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This commit is contained in:
Anthony Scemama 2017-05-19 14:21:21 +02:00
parent 0ae7dfc224
commit c518bcff0e
2 changed files with 23 additions and 22 deletions
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43
plugins/Full_CI_ZMQ/selection.irp.f
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@ -48,7 +48,7 @@ subroutine get_mask_phase(det, phasemask)
implicit none implicit none
integer(bit_kind), intent(in) :: det(N_int, 2) integer(bit_kind), intent(in) :: det(N_int, 2)
integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size) integer, intent(out) :: phasemask(2,N_int*bit_kind_size)
integer :: s, ni, i integer :: s, ni, i
logical :: change logical :: change
@ -105,10 +105,10 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
use bitmasks use bitmasks
implicit none implicit none
integer(1), intent(in) :: phasemask(2,*) integer, intent(in) :: phasemask(2,*)
integer, intent(in) :: s1, s2, h1, h2, p1, p2 integer, intent(in) :: s1, s2, h1, h2, p1, p2
logical :: change logical :: change
integer(1) :: np1 integer :: np1
integer :: np integer :: np
double precision, save :: res(0:1) = (/1d0, -1d0/) double precision, save :: res(0:1) = (/1d0, -1d0/)
@ -128,7 +128,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num) double precision, intent(inout) :: vect(N_states, mo_tot_num)
@ -187,7 +187,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num) double precision, intent(inout) :: vect(N_states, mo_tot_num)
@ -219,32 +219,32 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole))
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
vect(:,i) += hij * coefs vect(1:N_states,i) += hij * coefs(1:N_states)
end do end do
do i=hole+1,mo_tot_num do i=hole+1,mo_tot_num
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i))
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
vect(:,i) += hij * coefs vect(1:N_states,i) += hij * coefs(1:N_states)
end do end do
call apply_particle(mask, sp, p2, det, ok, N_int) call apply_particle(mask, sp, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
vect(:, p2) += hij * coefs vect(1:N_states, p2) += hij * coefs(1:N_states)
else else
p2 = p(1, sh) p2 = p(1, sh)
do i=1,mo_tot_num do i=1,mo_tot_num
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = integral8(p1, p2, i, hole) hij = integral8(p1, p2, i, hole)
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
vect(:,i) += hij * coefs vect(1:N_states,i) += hij * coefs(1:N_states)
end do end do
end if end if
deallocate(lbanned) deallocate(lbanned)
call apply_particle(mask, sp, p1, det, ok, N_int) call apply_particle(mask, sp, p1, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
vect(:, p1) += hij * coefs vect(1:N_states, p1) += hij * coefs(1:N_states)
end end
@ -253,7 +253,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num) double precision, intent(inout) :: vect(N_states, mo_tot_num)
@ -272,7 +272,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(lbanned(i)) cycle if(lbanned(i)) cycle
call apply_particle(mask, sp, i, det, ok, N_int) call apply_particle(mask, sp, i, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
vect(:, i) += hij * coefs vect(1:N_states, i) += hij * coefs(1:N_states)
end do end do
deallocate(lbanned) deallocate(lbanned)
end end
@ -330,17 +330,18 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer, allocatable :: indices(:), exc_degree(:), iorder(:) integer, allocatable :: indices(:), exc_degree(:), iorder(:)
allocate (indices(N_det), & allocate (indices(N_det), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
k=1
do i=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
enddo
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique 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_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_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order PROVIDE psi_bilinear_matrix_transp_order
k=1
do i=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
enddo
do j=1,N_det_beta_unique do j=1,N_det_beta_unique
call get_excitation_degree_spin(psi_det_beta_unique(1,j), & call get_excitation_degree_spin(psi_det_beta_unique(1,j), &
psi_det_generators(1,2,i_generator), nt, N_int) psi_det_generators(1,2,i_generator), nt, N_int)
@ -623,7 +624,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt 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) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer(1) :: phasemask(2,N_int*bit_kind_size) integer :: phasemask(2,N_int*bit_kind_size)
! logical :: bandon ! logical :: bandon
! !
! bandon = .false. ! bandon = .false.
@ -707,7 +708,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
@ -825,7 +826,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(1),intent(in) :: phasemask(2,N_int*bit_kind_size) integer,intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
integer(bit_kind) :: det(N_int, 2) integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
@ -997,7 +998,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
integer(bit_kind) :: det(N_int, 2) integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)

2
plugins/Full_CI_ZMQ/zmq_selection.irp.f
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@ -102,7 +102,7 @@ subroutine selection_collector(b, N, pt2)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket() zmq_socket_pull = new_zmq_pull_socket()
call create_selection_buffer(N, N*8, b2) call create_selection_buffer(N, N*2, b2)
allocate(task_id(N_det_generators)) allocate(task_id(N_det_generators))
more = 1 more = 1
pt2(:) = 0d0 pt2(:) = 0d0