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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:55:37 +01:00

Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

This commit is contained in:
Anthony Scemama 2019-07-01 12:15:04 +02:00
commit 4f7eefccfd
5 changed files with 58 additions and 14 deletions

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@ -363,6 +363,12 @@ let () =
|> Zmq.Socket.send socket_in |> Zmq.Socket.send socket_in
in in
Printf.printf "On remote hosts, create ssh tunnel using:
ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s\n%!"
(port ) localhost (localport )
(port+1) localhost (localport+1)
(port+9) localhost (localport+9)
(Unix.gethostname ());
Printf.printf "Ready\n%!"; Printf.printf "Ready\n%!";
while !run_status do while !run_status do

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@ -12,6 +12,7 @@ subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
integer(bit_kind), intent(inout) :: key_in(N_int,2) integer(bit_kind), intent(inout) :: key_in(N_int,2)
integer, intent(out) :: i_ok integer, intent(out) :: i_ok
integer :: k,j,i integer :: k,j,i
integer(bit_kind) :: mask
use bitmasks use bitmasks
ASSERT (i_hole > 0 ) ASSERT (i_hole > 0 )
ASSERT (i_particle <= mo_num) ASSERT (i_particle <= mo_num)
@ -19,31 +20,66 @@ subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
! hole ! hole
k = shiftr(i_hole-1,bit_kind_shift)+1 k = shiftr(i_hole-1,bit_kind_shift)+1
j = i_hole-shiftl(k-1,bit_kind_shift)-1 j = i_hole-shiftl(k-1,bit_kind_shift)-1
mask = ibset(0_bit_kind,j)
! check whether position j is occupied ! check whether position j is occupied
if (ibits(key_in(k,ispin),j,1).eq.1) then if (iand(key_in(k,ispin),mask) /= 0_bit_kind) then
key_in(k,ispin) = ibclr(key_in(k,ispin),j) key_in(k,ispin) = ibclr(key_in(k,ispin),j)
else else
i_ok= -1 i_ok= -1
return
end if end if
! particle ! particle
k = shiftr(i_particle-1,bit_kind_shift)+1 k = shiftr(i_particle-1,bit_kind_shift)+1
j = i_particle-shiftl(k-1,bit_kind_shift)-1 j = i_particle-shiftl(k-1,bit_kind_shift)-1
mask = ibset(0_bit_kind,j)
if (iand(key_in(k,ispin),mask) == 0_bit_kind) then
key_in(k,ispin) = ibset(key_in(k,ispin),j) key_in(k,ispin) = ibset(key_in(k,ispin),j)
else
i_ok= -1
return
end if
integer :: n_elec_tmp ! integer :: n_elec_tmp
n_elec_tmp = 0 ! n_elec_tmp = 0
do i = 1, N_int ! do i = 1, N_int
n_elec_tmp += popcnt(key_in(i,1)) + popcnt(key_in(i,2)) ! n_elec_tmp += popcnt(key_in(i,1)) + popcnt(key_in(i,2))
enddo ! enddo
if(n_elec_tmp .ne. elec_num)then ! if(n_elec_tmp .ne. elec_num)then
! print*, n_elec_tmp,elec_num ! print*, n_elec_tmp,elec_num
! call debug_det(key_in,N_int) ! call debug_det(key_in,N_int)
i_ok = -1 ! stop -1
endif ! endif
end end
subroutine build_singly_excited_wavefunction(i_hole,i_particle,ispin,det_out,coef_out)
implicit none
BEGIN_DOC
! Applies the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of
! spin = ispin to the current wave function (psi_det, psi_coef)
END_DOC
integer, intent(in) :: i_hole,i_particle,ispin
integer(bit_kind), intent(out) :: det_out(N_int,2,N_det)
double precision, intent(out) :: coef_out(N_det,N_states)
integer :: k
integer :: i_ok
double precision :: phase
do k=1,N_det
coef_out(k,:) = psi_coef(k,:)
det_out(:,:,k) = psi_det(:,:,k)
call do_single_excitation(det_out(1,1,k),i_hole,i_particle,ispin,i_ok)
if (i_ok == 1) then
call get_phase(psi_det(1,1,k), det_out(1,1,k),phase,N_int)
coef_out(k,:) = phase * coef_out(k,:)
else
coef_out(k,:) = 0.d0
det_out(:,:,k) = psi_det(:,:,k)
endif
enddo
end
logical function is_spin_flip_possible(key_in,i_flip,ispin) logical function is_spin_flip_possible(key_in,i_flip,ispin)
implicit none implicit none
BEGIN_DOC BEGIN_DOC

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@ -95,6 +95,6 @@ end
double precision function beta_rs(rs) double precision function beta_rs(rs)
implicit none implicit none
double precision, intent(in) ::rs double precision, intent(in) ::rs
beta_rs(rs) = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs) beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
end end

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@ -24,6 +24,7 @@ subroutine routine
implicit none implicit none
integer :: i,k integer :: i,k
integer :: degree integer :: degree
call print_energy_components
do i = 1, N_det do i = 1, N_det
print *, 'Determinant ', i print *, 'Determinant ', i
call debug_det(psi_det(1,1,i),N_int) call debug_det(psi_det(1,1,i),N_int)

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@ -752,6 +752,7 @@ integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
add_task_to_taskserver = 0 add_task_to_taskserver = 0
allocate(character(len=len(task)+10+len(zmq_state)) :: message)
message='add_task '//trim(zmq_state)//' '//trim(task) message='add_task '//trim(zmq_state)//' '//trim(task)
sze = len(message) sze = len(message)
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0) rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)