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Merge branch 'master' of github.com:scemama/quantum_package

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This commit is contained in:
Anthony Scemama 2017-10-09 14:19:33 +02:00
commit 98191ae1ea
5 changed files with 57 additions and 81 deletions
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1
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
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@ -57,7 +57,6 @@ subroutine run_selection_slave(thread,iproc,energy)
endif endif
if(done .or. ctask == size(task_id)) then if(done .or. ctask == size(task_id)) then
ASSERT (buf%N /= 0)
do i=1, ctask do i=1, ctask
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
end do end do

23
plugins/QMC/truncate_wf_spin.irp.f
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@ -39,7 +39,8 @@ subroutine run
call dsort(norm_sort(1),iorder(1),nab) call dsort(norm_sort(1),iorder(1),nab)
PROVIDE psi_bilinear_matrix_values nuclear_repulsion PROVIDE psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns
PROVIDE nuclear_repulsion
print *, '' print *, ''
do j=0,nab do j=0,nab
i = iorder(j) i = iorder(j)
@ -47,7 +48,9 @@ subroutine run
!$OMP PARALLEL DO PRIVATE(k) !$OMP PARALLEL DO PRIVATE(k)
do k=1,n_det do k=1,n_det
if (psi_bilinear_matrix_columns(k) == -i) then if (psi_bilinear_matrix_columns(k) == -i) then
psi_bilinear_matrix_values(k,1:N_states) = 0.d0 do l=1,N_states
psi_bilinear_matrix_values(k,l) = 0.d0
enddo
endif endif
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
@ -55,7 +58,9 @@ subroutine run
!$OMP PARALLEL DO PRIVATE(k) !$OMP PARALLEL DO PRIVATE(k)
do k=1,n_det do k=1,n_det
if (psi_bilinear_matrix_rows(k) == i) then if (psi_bilinear_matrix_rows(k) == i) then
psi_bilinear_matrix_values(k,1:N_states) = 0.d0 do l=1,N_states
psi_bilinear_matrix_values(k,l) = 0.d0
enddo
endif endif
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
@ -64,9 +69,11 @@ subroutine run
cycle cycle
endif endif
u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states) u_0(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states)
v_t = 0.d0 v_0(1:N_det,1:N_states) = 0.d0
s_t = 0.d0 u_t(1:N_states,1:N_det) = 0.d0
v_t(1:N_states,1:N_det) = 0.d0
s_t(1:N_states,1:N_det) = 0.d0
call dtranspose( & call dtranspose( &
u_0, & u_0, &
size(u_0, 1), & size(u_0, 1), &
@ -85,8 +92,8 @@ subroutine run
double precision, external :: u_dot_u, u_dot_v double precision, external :: u_dot_u, u_dot_v
do i=1,N_states do i=1,N_states
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det) e_0(i) = u_dot_v(u_0(1,i),v_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
print *, 'E = ', e_0(i) print *, 'E = ', e_0(i) + nuclear_repulsion
enddo enddo
m = 0 m = 0

73
plugins/mrcepa0/dressing_slave.irp.f
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@ -42,18 +42,18 @@ subroutine mrsc2_dressing_slave(thread,iproc)
integer, allocatable :: hp(:,:) integer, allocatable :: hp(:,:)
integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2 integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, m, l, deg, ni, m2
integer :: n(2) integer :: n(2)
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
logical :: ok logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al double precision :: phase_ia, phase_Ik, phase_Jl, phase_Ji, phase_la, phase_ka, phase_tmp
double precision :: Hka, Hla, Ska, Sla, tmp
double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states) double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
double precision :: contrib, contrib_s2, wall, iwall double precision :: contrib, contrib_s2, wall, iwall
double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:) integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ, exc
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
logical, external :: is_in_wavefunction, isInCassd, detEq logical, external :: is_in_wavefunction
integer,allocatable :: komon(:) integer,allocatable :: komon(:)
logical :: komoned logical :: komoned
!double precision, external :: get_dij !double precision, external :: get_dij
@ -63,8 +63,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2)) allocate (delta(N_states,0:N_det_non_ref, 2))
allocate (dleat_s2(N_states, N_det_non_ref, 2), delta_s2(N_states,0:N_det_non_ref, 2)) allocate (delta_s2(N_states,0:N_det_non_ref, 2))
allocate(komon(0:N_det_non_ref)) allocate(komon(0:N_det_non_ref))
allocate(hp(2,N_det_non_ref)) allocate(hp(2,N_det_non_ref))
@ -100,7 +100,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
k = det_cepa0_idx(linked(kk, i_I)) k = det_cepa0_idx(linked(kk, i_I))
blok = blokMwen(kk, i_I) blok = blokMwen(kk, i_I)
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int) call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,deg,phase_Ik,N_int)
if(J /= i_I) then if(J /= i_I) then
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int) call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
@ -136,35 +136,9 @@ subroutine mrsc2_dressing_slave(thread,iproc)
if(h_cache(J,i) == 0.d0) cycle if(h_cache(J,i) == 0.d0) cycle
if(h_cache(i_I,i) == 0.d0) cycle if(h_cache(i_I,i) == 0.d0) cycle
!ok = .false.
!do i_state=1, N_states
! if(lambda_mrcc(i_state, i) /= 0d0) then
! ok = .true.
! exit
! end if
!end do
!if(.not. ok) cycle
!
komon(0) += 1 komon(0) += 1
kn = komon(0) kn = komon(0)
komon(kn) = i komon(kn) = i
! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
! if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int)
! if(I_i == J) phase_Ii = phase_Ji
do i_state = 1,N_states
dkI = h_cache(J,i) * dij(i_I, i, i_state)
dleat(i_state, kn, 1) = dkI
dleat(i_state, kn, 2) = dkI
dkI = s2_cache(J,i) * dij(i_I, i, i_state)
dleat_s2(i_state, kn, 1) = dkI
dleat_s2(i_state, kn, 2) = dkI
end do
end do end do
komoned = .true. komoned = .true.
@ -178,18 +152,20 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int) call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle if(.not. ok) cycle
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
cycle if(is_in_wavefunction(det_tmp, N_int)) cycle
end if end if
!if(isInCassd(det_tmp, N_int)) cycle
call i_h_j_phase_out(psi_non_ref(1,1,i), det_tmp, N_int, tmp, phase_ia,exc, deg)
call i_h_j_phase_out(psi_ref(1,1,i_I), psi_non_ref(1,1,k), N_int, tmp, phase_ik,exc, deg)
call i_h_j_phase_out(psi_non_ref(1,1,l), det_tmp, N_int, Hla, phase_la,exc,deg)
call get_s2(psi_non_ref(1,1,l), det_tmp, N_int, Sla)
do i_state = 1, N_states do i_state = 1, N_states
!if(lambda_mrcc(i_state, i) == 0d0) cycle contrib = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Hla * phase_ia * phase_ik
contrib_s2 = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Sla *phase_ia * phase_ik
!contrib = h_cache(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
delta(i_state,ll,1) += contrib delta(i_state,ll,1) += contrib
delta_s2(i_state,ll,1) += contrib_s2 delta_s2(i_state,ll,1) += contrib_s2
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
@ -198,9 +174,12 @@ subroutine mrsc2_dressing_slave(thread,iproc)
endif endif
if(I_i == J) cycle if(I_i == J) cycle
!contrib = h_cache(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al call i_h_j_phase_out(psi_non_ref(1,1,k), det_tmp, N_int, Hka, phase_ka,exc,deg)
contrib = dij(J, l, i_state) * dleat(i_state, m, 1) call get_s2(psi_non_ref(1,1,k), det_tmp, N_int, Ska)
contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1) call i_h_j_phase_out(psi_ref(1,1,J), psi_non_ref(1,1,l), N_int, tmp, phase_jl,exc, deg)
contrib = dij(J, l, i_state) * dij(J, i, i_state) * Hka* phase_ia * phase_jl
contrib_s2 = dij(J, l, i_state) * dij(J, i, i_state) * Ska*phase_ia*phase_jl
delta(i_state,kk,2) += contrib delta(i_state,kk,2) += contrib
delta_s2(i_state,kk,2) += contrib_s2 delta_s2(i_state,kk,2) += contrib_s2
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
@ -211,12 +190,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
end do ! while end do ! while
end do ! kk end do ! kk
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
! end if
enddo enddo
deallocate(delta) deallocate(delta)

23
src/Determinants/determinants.irp.f
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@ -435,17 +435,14 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
! Save the wave function into the EZFIO file ! Save the wave function into the EZFIO file
END_DOC END_DOC
use bitmasks use bitmasks
include 'constants.include.F'
integer, intent(in) :: ndet,nstates,dim_psicoef integer, intent(in) :: ndet,nstates,dim_psicoef
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet) integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
double precision, intent(in) :: psicoef(dim_psicoef,nstates) double precision, intent(in) :: psicoef(dim_psicoef,nstates)
integer*8, allocatable :: psi_det_save(:,:,:) integer*8, allocatable :: psi_det_save(:,:,:)
double precision, allocatable :: psi_coef_save(:,:) double precision, allocatable :: psi_coef_save(:,:)
integer*8 :: det_8(100)
integer(bit_kind) :: det_bk((100*8)/bit_kind)
integer :: N_int2
equivalence (det_8, det_bk)
integer :: i,k integer :: i,j,k
call ezfio_set_determinants_N_int(N_int) call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind) call ezfio_set_determinants_bit_kind(bit_kind)
@ -453,20 +450,12 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
call ezfio_set_determinants_n_states(nstates) call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label) call ezfio_set_determinants_mo_label(mo_label)
N_int2 = (N_int*bit_kind)/8 allocate (psi_det_save(N_int,2,ndet))
allocate (psi_det_save(N_int2,2,ndet))
do i=1,ndet do i=1,ndet
do j=1,2
do k=1,N_int do k=1,N_int
det_bk(k) = psidet(k,1,i) psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
enddo enddo
do k=1,N_int2
psi_det_save(k,1,i) = det_8(k)
enddo
do k=1,N_int
det_bk(k) = psidet(k,2,i)
enddo
do k=1,N_int2
psi_det_save(k,2,i) = det_8(k)
enddo enddo
enddo enddo
call ezfio_set_determinants_psi_det(psi_det_save) call ezfio_set_determinants_psi_det(psi_det_save)
@ -492,7 +481,6 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
call ezfio_set_determinants_psi_coef(psi_coef_save) call ezfio_set_determinants_psi_coef(psi_coef_save)
call write_int(output_determinants,ndet,'Saved determinants') call write_int(output_determinants,ndet,'Saved determinants')
call stop_progress
deallocate (psi_coef_save) deallocate (psi_coef_save)
end end
@ -565,7 +553,6 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
call ezfio_set_determinants_psi_coef(psi_coef_save) call ezfio_set_determinants_psi_coef(psi_coef_save)
call write_int(output_determinants,ndet,'Saved determinants') call write_int(output_determinants,ndet,'Saved determinants')
call stop_progress
deallocate (psi_coef_save) deallocate (psi_coef_save)
end end

8
src/Utils/transpose.irp.f
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@ -47,6 +47,14 @@ recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
double precision, intent(in) :: A(LDA,d2) double precision, intent(in) :: A(LDA,d2)
double precision, intent(out) :: B(LDB,d1) double precision, intent(out) :: B(LDB,d1)
! do j=1,d1
! do i=1,d2
! B(i,j ) = A(j ,i)
! enddo
! enddo
! return
integer :: i,j,k, mod_align integer :: i,j,k, mod_align
if ( d2 < 32 ) then if ( d2 < 32 ) then
do j=1,d1 do j=1,d1