mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
working on complex davidson
This commit is contained in:
parent
102d930452
commit
9ea4377f07
@ -104,6 +104,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
|
|||||||
|
|
||||||
! integer, external :: zmq_get_dvector
|
! integer, external :: zmq_get_dvector
|
||||||
integer, external :: zmq_get_dmatrix
|
integer, external :: zmq_get_dmatrix
|
||||||
|
integer, external :: zmq_get_cdmatrix
|
||||||
|
|
||||||
if (is_complex) then
|
if (is_complex) then
|
||||||
complex*16, allocatable :: v_tc(:,:), s_tc(:,:), u_tc(:,:)
|
complex*16, allocatable :: v_tc(:,:), s_tc(:,:), u_tc(:,:)
|
||||||
|
@ -33,9 +33,16 @@ BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
|
|||||||
integer :: i
|
integer :: i
|
||||||
double precision :: tmp
|
double precision :: tmp
|
||||||
integer, external :: idamax
|
integer, external :: idamax
|
||||||
|
if (is_complex) then
|
||||||
|
do i=1,N_states
|
||||||
|
!todo: check for complex
|
||||||
|
dressed_column_idx(i) = idamax(N_det, cdabs(psi_coef_complex(1,i)), 1)
|
||||||
|
enddo
|
||||||
|
else
|
||||||
do i=1,N_states
|
do i=1,N_states
|
||||||
dressed_column_idx(i) = idamax(N_det, psi_coef(1,i), 1)
|
dressed_column_idx(i) = idamax(N_det, psi_coef(1,i), 1)
|
||||||
enddo
|
enddo
|
||||||
|
endif
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||||
@ -721,7 +728,699 @@ end
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!==============================================================================!
|
||||||
|
! !
|
||||||
|
! Complex !
|
||||||
|
! !
|
||||||
|
!==============================================================================!
|
||||||
|
|
||||||
|
subroutine davidson_diag_hs2_complex(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Davidson diagonalization.
|
||||||
|
!
|
||||||
|
! dets_in : bitmasks corresponding to determinants
|
||||||
|
!
|
||||||
|
! u_in : guess coefficients on the various states. Overwritten
|
||||||
|
! on exit
|
||||||
|
!
|
||||||
|
! dim_in : leftmost dimension of u_in
|
||||||
|
!
|
||||||
|
! sze : Number of determinants
|
||||||
|
!
|
||||||
|
! N_st : Number of eigenstates
|
||||||
|
!
|
||||||
|
! Initial guess vectors are not necessarily orthonormal
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
|
||||||
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
|
complex*16, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||||
|
double precision, intent(out) :: energies(N_st_diag), s2_out(N_st_diag)
|
||||||
|
integer, intent(in) :: dressing_state
|
||||||
|
logical, intent(out) :: converged
|
||||||
|
double precision, allocatable :: H_jj(:)
|
||||||
|
|
||||||
|
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
||||||
|
integer :: i,k
|
||||||
|
ASSERT (N_st > 0)
|
||||||
|
ASSERT (sze > 0)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
PROVIDE mo_two_e_integrals_in_map
|
||||||
|
allocate(H_jj(sze))
|
||||||
|
|
||||||
|
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP SHARED(sze,H_jj, dets_in,Nint) &
|
||||||
|
!$OMP PRIVATE(i)
|
||||||
|
!$OMP DO SCHEDULE(static)
|
||||||
|
do i=2,sze
|
||||||
|
H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
if (dressing_state > 0) then
|
||||||
|
print*,irp_here,' not implemented for complex if dressing_state > 0'
|
||||||
|
stop -1
|
||||||
|
do k=1,N_st
|
||||||
|
do i=1,sze
|
||||||
|
H_jj(i) += dble(u_in(i,k) * dressing_column_h(i,k))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
call davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||||
|
deallocate (H_jj)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged)
|
||||||
|
print*,irp_here,' not implemented for complex'
|
||||||
|
stop -1
|
||||||
|
! use bitmasks
|
||||||
|
! use mmap_module
|
||||||
|
! implicit none
|
||||||
|
! BEGIN_DOC
|
||||||
|
! ! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
! !
|
||||||
|
! ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
! !
|
||||||
|
! ! S2_out : Output : s^2
|
||||||
|
! !
|
||||||
|
! ! dets_in : bitmasks corresponding to determinants
|
||||||
|
! !
|
||||||
|
! ! u_in : guess coefficients on the various states. Overwritten
|
||||||
|
! ! on exit
|
||||||
|
! !
|
||||||
|
! ! dim_in : leftmost dimension of u_in
|
||||||
|
! !
|
||||||
|
! ! sze : Number of determinants
|
||||||
|
! !
|
||||||
|
! ! N_st : Number of eigenstates
|
||||||
|
! !
|
||||||
|
! ! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
||||||
|
! !
|
||||||
|
! ! Initial guess vectors are not necessarily orthonormal
|
||||||
|
! END_DOC
|
||||||
|
! integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in, Nint
|
||||||
|
! integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
|
! double precision, intent(in) :: H_jj(sze)
|
||||||
|
! integer, intent(in) :: dressing_state
|
||||||
|
! double precision, intent(inout) :: s2_out(N_st_diag_in)
|
||||||
|
! complex*16, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||||
|
! double precision, intent(out) :: energies(N_st_diag_in)
|
||||||
|
!
|
||||||
|
! integer :: iter, N_st_diag
|
||||||
|
! integer :: i,j,k,l,m
|
||||||
|
! logical, intent(inout) :: converged
|
||||||
|
!
|
||||||
|
! double precision, external :: u_dot_u_complex
|
||||||
|
! complex*16, external :: u_dot_v_complex
|
||||||
|
!
|
||||||
|
! integer :: k_pairs, kl
|
||||||
|
!
|
||||||
|
! integer :: iter2, itertot
|
||||||
|
! double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:)
|
||||||
|
! real, allocatable :: y_s(:,:)
|
||||||
|
! double precision, allocatable :: s_(:,:), s_tmp(:,:)
|
||||||
|
! double precision :: diag_h_mat_elem
|
||||||
|
! double precision, allocatable :: residual_norm(:)
|
||||||
|
! character*(16384) :: write_buffer
|
||||||
|
! double precision :: to_print(3,N_st)
|
||||||
|
! double precision :: cpu, wall
|
||||||
|
! integer :: shift, shift2, itermax, istate
|
||||||
|
! double precision :: r1, r2, alpha
|
||||||
|
! logical :: state_ok(N_st_diag_in*davidson_sze_max)
|
||||||
|
! integer :: nproc_target
|
||||||
|
! integer :: order(N_st_diag_in)
|
||||||
|
! double precision :: cmax
|
||||||
|
! double precision, allocatable :: U(:,:), overlap(:,:), S_d(:,:)
|
||||||
|
! double precision, pointer :: W(:,:)
|
||||||
|
! real, pointer :: S(:,:)
|
||||||
|
! logical :: disk_based
|
||||||
|
! double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||||
|
!
|
||||||
|
! include 'constants.include.F'
|
||||||
|
!
|
||||||
|
! N_st_diag = N_st_diag_in
|
||||||
|
! !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda
|
||||||
|
! if (N_st_diag*3 > sze) then
|
||||||
|
! print *, 'error in Davidson :'
|
||||||
|
! print *, 'Increase n_det_max_full to ', N_st_diag*3
|
||||||
|
! stop -1
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
|
||||||
|
! itertot = 0
|
||||||
|
!
|
||||||
|
! if (state_following) then
|
||||||
|
! allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
|
||||||
|
! else
|
||||||
|
! allocate(overlap(1,1)) ! avoid 'if' for deallocate
|
||||||
|
! endif
|
||||||
|
! overlap = 0.d0
|
||||||
|
!
|
||||||
|
! PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2
|
||||||
|
!
|
||||||
|
! call write_time(6)
|
||||||
|
! write(6,'(A)') ''
|
||||||
|
! write(6,'(A)') 'Davidson Diagonalization'
|
||||||
|
! write(6,'(A)') '------------------------'
|
||||||
|
! write(6,'(A)') ''
|
||||||
|
!
|
||||||
|
! ! Find max number of cores to fit in memory
|
||||||
|
! ! -----------------------------------------
|
||||||
|
!
|
||||||
|
! nproc_target = nproc
|
||||||
|
! double precision :: rss
|
||||||
|
! integer :: maxab
|
||||||
|
! maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||||
|
!
|
||||||
|
! m=1
|
||||||
|
! disk_based = .False.
|
||||||
|
! call resident_memory(rss)
|
||||||
|
! do
|
||||||
|
! r1 = 8.d0 * &! bytes
|
||||||
|
! ( dble(sze)*(N_st_diag*itermax) &! U
|
||||||
|
! + 1.5d0*dble(sze*m)*(N_st_diag*itermax) &! W,S
|
||||||
|
! + 1.d0*dble(sze)*(N_st_diag) &! S_d
|
||||||
|
! + 4.5d0*(N_st_diag*itermax)**2 &! h,y,y_s,s_,s_tmp
|
||||||
|
! + 2.d0*(N_st_diag*itermax) &! s2,lambda
|
||||||
|
! + 1.d0*(N_st_diag) &! residual_norm
|
||||||
|
! ! In H_S2_u_0_nstates_zmq
|
||||||
|
! + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
|
||||||
|
! + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
|
||||||
|
! + 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
|
||||||
|
! + nproc_target * &! In OMP section
|
||||||
|
! ( 1.d0*(N_int*maxab) &! buffer
|
||||||
|
! + 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
|
||||||
|
! ) / 1024.d0**3
|
||||||
|
!
|
||||||
|
! if (nproc_target == 0) then
|
||||||
|
! call check_mem(r1,irp_here)
|
||||||
|
! nproc_target = 1
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! if (r1+rss < qp_max_mem) then
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! if (itermax > 4) then
|
||||||
|
! itermax = itermax - 1
|
||||||
|
! else if (m==1.and.disk_based_davidson) then
|
||||||
|
! m=0
|
||||||
|
! disk_based = .True.
|
||||||
|
! itermax = 6
|
||||||
|
! else
|
||||||
|
! nproc_target = nproc_target - 1
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! enddo
|
||||||
|
! nthreads_davidson = nproc_target
|
||||||
|
! TOUCH nthreads_davidson
|
||||||
|
! call write_int(6,N_st,'Number of states')
|
||||||
|
! call write_int(6,N_st_diag,'Number of states in diagonalization')
|
||||||
|
! call write_int(6,sze,'Number of determinants')
|
||||||
|
! call write_int(6,nproc_target,'Number of threads for diagonalization')
|
||||||
|
! call write_double(6, r1, 'Memory(Gb)')
|
||||||
|
! if (disk_based) then
|
||||||
|
! print *, 'Using swap space to reduce RAM'
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! !---------------
|
||||||
|
!
|
||||||
|
! write(6,'(A)') ''
|
||||||
|
! write_buffer = '====='
|
||||||
|
! do i=1,N_st
|
||||||
|
! write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||||
|
! enddo
|
||||||
|
! write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
! write_buffer = 'Iter'
|
||||||
|
! do i=1,N_st
|
||||||
|
! write_buffer = trim(write_buffer)//' Energy S^2 Residual '
|
||||||
|
! enddo
|
||||||
|
! write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
! write_buffer = '====='
|
||||||
|
! do i=1,N_st
|
||||||
|
! write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||||
|
! enddo
|
||||||
|
! write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! if (disk_based) then
|
||||||
|
! ! Create memory-mapped files for W and S
|
||||||
|
! type(c_ptr) :: ptr_w, ptr_s
|
||||||
|
! integer :: fd_s, fd_w
|
||||||
|
! call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||||
|
! 8, fd_w, .False., ptr_w)
|
||||||
|
! call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||||
|
! 4, fd_s, .False., ptr_s)
|
||||||
|
! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
|
||||||
|
! call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
|
||||||
|
! else
|
||||||
|
! allocate(W(sze,N_st_diag*itermax), S(sze,N_st_diag*itermax))
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! allocate( &
|
||||||
|
! ! Large
|
||||||
|
! U(sze,N_st_diag*itermax), &
|
||||||
|
! S_d(sze,N_st_diag), &
|
||||||
|
!
|
||||||
|
! ! Small
|
||||||
|
! h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
! h_p(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
! y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
! s_(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
! s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
! residual_norm(N_st_diag), &
|
||||||
|
! s2(N_st_diag*itermax), &
|
||||||
|
! y_s(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
! lambda(N_st_diag*itermax))
|
||||||
|
!
|
||||||
|
! h = 0.d0
|
||||||
|
! U = 0.d0
|
||||||
|
! y = 0.d0
|
||||||
|
! s_ = 0.d0
|
||||||
|
! s_tmp = 0.d0
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! ASSERT (N_st > 0)
|
||||||
|
! ASSERT (N_st_diag >= N_st)
|
||||||
|
! ASSERT (sze > 0)
|
||||||
|
! ASSERT (Nint > 0)
|
||||||
|
! ASSERT (Nint == N_int)
|
||||||
|
!
|
||||||
|
! ! Davidson iterations
|
||||||
|
! ! ===================
|
||||||
|
!
|
||||||
|
! converged = .False.
|
||||||
|
!
|
||||||
|
! do k=N_st+1,N_st_diag
|
||||||
|
! u_in(k,k) = 10.d0
|
||||||
|
! do i=1,sze
|
||||||
|
! call random_number(r1)
|
||||||
|
! call random_number(r2)
|
||||||
|
! r1 = dsqrt(-2.d0*dlog(r1))
|
||||||
|
! r2 = dtwo_pi*r2
|
||||||
|
! !u_in(i,k) = dcmplx(r1*dcos(r2),0.d0)
|
||||||
|
! u_in(i,k) = dcmplx(r1*dcos(r2),r1*dsin(r2))
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! do k=1,N_st_diag
|
||||||
|
! call normalize_complex(u_in(1,k),sze)
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! do k=1,N_st_diag
|
||||||
|
! do i=1,sze
|
||||||
|
! U(i,k) = u_in(i,k)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! do while (.not.converged)
|
||||||
|
! itertot = itertot+1
|
||||||
|
! if (itertot == 8) then
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! do iter=1,itermax-1
|
||||||
|
!
|
||||||
|
! shift = N_st_diag*(iter-1)
|
||||||
|
! shift2 = N_st_diag*iter
|
||||||
|
!
|
||||||
|
! if ((iter > 1).or.(itertot == 1)) then
|
||||||
|
! ! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||||
|
! ! -----------------------------------
|
||||||
|
!
|
||||||
|
! if (disk_based) then
|
||||||
|
! call ortho_qr_unblocked(U,size(U,1),sze,shift2)
|
||||||
|
! call ortho_qr_unblocked(U,size(U,1),sze,shift2)
|
||||||
|
! else
|
||||||
|
! call ortho_qr(U,size(U,1),sze,shift2)
|
||||||
|
! call ortho_qr(U,size(U,1),sze,shift2)
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! if ((sze > 100000).and.distributed_davidson) then
|
||||||
|
! call H_S2_u_0_nstates_zmq (W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
|
||||||
|
! else
|
||||||
|
! call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
|
||||||
|
! endif
|
||||||
|
! S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
|
||||||
|
! else
|
||||||
|
! ! Already computed in update below
|
||||||
|
! continue
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! if (dressing_state > 0) then
|
||||||
|
!
|
||||||
|
! if (N_st == 1) then
|
||||||
|
!
|
||||||
|
! l = dressed_column_idx(1)
|
||||||
|
! double precision :: f
|
||||||
|
! f = 1.0d0/psi_coef(l,1)
|
||||||
|
! do istate=1,N_st_diag
|
||||||
|
! do i=1,sze
|
||||||
|
! W(i,shift+istate) += dressing_column_h(i,1) *f * U(l,shift+istate)
|
||||||
|
! W(l,shift+istate) += dressing_column_h(i,1) *f * U(i,shift+istate)
|
||||||
|
! S(i,shift+istate) += real(dressing_column_s(i,1) *f * U(l,shift+istate))
|
||||||
|
! S(l,shift+istate) += real(dressing_column_s(i,1) *f * U(i,shift+istate))
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! else
|
||||||
|
!
|
||||||
|
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
|
||||||
|
! psi_coef, size(psi_coef,1), &
|
||||||
|
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
!
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
|
||||||
|
! dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
|
||||||
|
! 1.d0, W(1,shift+1), size(W,1))
|
||||||
|
!
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
|
||||||
|
! dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
|
||||||
|
! 1.d0, S_d, size(S_d,1))
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
|
||||||
|
! dressing_column_h, size(dressing_column_h,1), &
|
||||||
|
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
!
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
|
||||||
|
! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
|
||||||
|
! 1.d0, W(1,shift+1), size(W,1))
|
||||||
|
!
|
||||||
|
! call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
|
||||||
|
! dressing_column_s, size(dressing_column_s,1), &
|
||||||
|
! U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
!
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
|
||||||
|
! psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
|
||||||
|
! 1.d0, S_d, size(S_d,1))
|
||||||
|
!
|
||||||
|
! endif
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! ! Compute s_kl = <u_k | S_l> = <u_k| S2 |u_l>
|
||||||
|
! ! -------------------------------------------
|
||||||
|
!
|
||||||
|
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k) COLLAPSE(2)
|
||||||
|
! do j=1,shift2
|
||||||
|
! do i=1,shift2
|
||||||
|
! s_(i,j) = 0.d0
|
||||||
|
! do k=1,sze
|
||||||
|
! s_(i,j) = s_(i,j) + U(k,i) * dble(S(k,j))
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! !$OMP END PARALLEL DO
|
||||||
|
!
|
||||||
|
! ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||||
|
! ! -------------------------------------------
|
||||||
|
!
|
||||||
|
! call dgemm('T','N', shift2, shift2, sze, &
|
||||||
|
! 1.d0, U, size(U,1), W, size(W,1), &
|
||||||
|
! 0.d0, h, size(h_p,1))
|
||||||
|
!
|
||||||
|
! ! Penalty method
|
||||||
|
! ! --------------
|
||||||
|
!
|
||||||
|
! if (s2_eig) then
|
||||||
|
! h_p = s_
|
||||||
|
! do k=1,shift2
|
||||||
|
! h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2
|
||||||
|
! enddo
|
||||||
|
! if (only_expected_s2) then
|
||||||
|
! alpha = 0.1d0
|
||||||
|
! h_p = h + alpha*h_p
|
||||||
|
! else
|
||||||
|
! alpha = 0.0001d0
|
||||||
|
! h_p = h + alpha*h_p
|
||||||
|
! endif
|
||||||
|
! else
|
||||||
|
! h_p = h
|
||||||
|
! alpha = 0.d0
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! ! Diagonalize h_p
|
||||||
|
! ! ---------------
|
||||||
|
!
|
||||||
|
! call lapack_diag(lambda,y,h_p,size(h_p,1),shift2)
|
||||||
|
!
|
||||||
|
! ! Compute Energy for each eigenvector
|
||||||
|
! ! -----------------------------------
|
||||||
|
!
|
||||||
|
! call dgemm('N','N',shift2,shift2,shift2, &
|
||||||
|
! 1.d0, h, size(h,1), y, size(y,1), &
|
||||||
|
! 0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
!
|
||||||
|
! call dgemm('T','N',shift2,shift2,shift2, &
|
||||||
|
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||||
|
! 0.d0, h, size(h,1))
|
||||||
|
!
|
||||||
|
! do k=1,shift2
|
||||||
|
! lambda(k) = h(k,k)
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! ! Compute S2 for each eigenvector
|
||||||
|
! ! -------------------------------
|
||||||
|
!
|
||||||
|
! call dgemm('N','N',shift2,shift2,shift2, &
|
||||||
|
! 1.d0, s_, size(s_,1), y, size(y,1), &
|
||||||
|
! 0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
!
|
||||||
|
! call dgemm('T','N',shift2,shift2,shift2, &
|
||||||
|
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||||
|
! 0.d0, s_, size(s_,1))
|
||||||
|
!
|
||||||
|
! do k=1,shift2
|
||||||
|
! s2(k) = s_(k,k) + S_z2_Sz
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! if (only_expected_s2) then
|
||||||
|
! do k=1,shift2
|
||||||
|
! state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
||||||
|
! enddo
|
||||||
|
! else
|
||||||
|
! do k=1,size(state_ok)
|
||||||
|
! state_ok(k) = .True.
|
||||||
|
! enddo
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! do k=1,shift2
|
||||||
|
! if (.not. state_ok(k)) then
|
||||||
|
! do l=k+1,shift2
|
||||||
|
! if (state_ok(l)) then
|
||||||
|
! call dswap(shift2, y(1,k), 1, y(1,l), 1)
|
||||||
|
! call dswap(1, s2(k), 1, s2(l), 1)
|
||||||
|
! call dswap(1, lambda(k), 1, lambda(l), 1)
|
||||||
|
! state_ok(k) = .True.
|
||||||
|
! state_ok(l) = .False.
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! if (state_following) then
|
||||||
|
!
|
||||||
|
! overlap = -1.d0
|
||||||
|
! do k=1,shift2
|
||||||
|
! do i=1,shift2
|
||||||
|
! overlap(k,i) = dabs(y(k,i))
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! do k=1,N_st
|
||||||
|
! cmax = -1.d0
|
||||||
|
! do i=1,N_st
|
||||||
|
! if (overlap(i,k) > cmax) then
|
||||||
|
! cmax = overlap(i,k)
|
||||||
|
! order(k) = i
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! do i=1,N_st_diag
|
||||||
|
! overlap(order(k),i) = -1.d0
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! overlap = y
|
||||||
|
! do k=1,N_st
|
||||||
|
! l = order(k)
|
||||||
|
! if (k /= l) then
|
||||||
|
! y(1:shift2,k) = overlap(1:shift2,l)
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! do k=1,N_st
|
||||||
|
! overlap(k,1) = lambda(k)
|
||||||
|
! overlap(k,2) = s2(k)
|
||||||
|
! enddo
|
||||||
|
! do k=1,N_st
|
||||||
|
! l = order(k)
|
||||||
|
! if (k /= l) then
|
||||||
|
! lambda(k) = overlap(l,1)
|
||||||
|
! s2(k) = overlap(l,2)
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! ! Express eigenvectors of h in the determinant basis
|
||||||
|
! ! --------------------------------------------------
|
||||||
|
!
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||||
|
! 1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||||
|
! 1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
|
||||||
|
!
|
||||||
|
! y_s(:,:) = real(y(:,:))
|
||||||
|
! call sgemm('N','N', sze, N_st_diag, shift2, &
|
||||||
|
! 1., S, size(S,1), y_s, size(y_s,1), 0., S(1,shift2+1), size(S,1))
|
||||||
|
!
|
||||||
|
! ! Compute residual vector and davidson step
|
||||||
|
! ! -----------------------------------------
|
||||||
|
!
|
||||||
|
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||||
|
! do k=1,N_st_diag
|
||||||
|
! do i=1,sze
|
||||||
|
! U(i,shift2+k) = &
|
||||||
|
! (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||||
|
! /max(H_jj(i) - lambda (k),1.d-2)
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! if (k <= N_st) then
|
||||||
|
! residual_norm(k) = u_dot_u_complex(U(1,shift2+k),sze)
|
||||||
|
! to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||||
|
! to_print(2,k) = s2(k)
|
||||||
|
! to_print(3,k) = residual_norm(k)
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! !$OMP END PARALLEL DO
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! if ((itertot>1).and.(iter == 1)) then
|
||||||
|
! !don't print
|
||||||
|
! continue
|
||||||
|
! else
|
||||||
|
! write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st)
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! ! Check convergence
|
||||||
|
! if (iter > 1) then
|
||||||
|
! converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! do k=1,N_st
|
||||||
|
! if (residual_norm(k) > 1.e8) then
|
||||||
|
! print *, 'Davidson failed'
|
||||||
|
! stop -1
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! if (converged) then
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! logical, external :: qp_stop
|
||||||
|
! if (qp_stop()) then
|
||||||
|
! converged = .True.
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! ! Re-contract U and update S and W
|
||||||
|
! ! --------------------------------
|
||||||
|
!
|
||||||
|
! call sgemm('N','N', sze, N_st_diag, shift2, 1., &
|
||||||
|
! S, size(S,1), y_s, size(y_s,1), 0., S(1,shift2+1), size(S,1))
|
||||||
|
! do k=1,N_st_diag
|
||||||
|
! do i=1,sze
|
||||||
|
! S(i,k) = S(i,shift2+k)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||||
|
! W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||||
|
! do k=1,N_st_diag
|
||||||
|
! do i=1,sze
|
||||||
|
! W(i,k) = u_in(i,k)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||||
|
! U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||||
|
! do k=1,N_st_diag
|
||||||
|
! do i=1,sze
|
||||||
|
! U(i,k) = u_in(i,k)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! if (disk_based) then
|
||||||
|
! call ortho_qr_unblocked(U,size(U,1),sze,N_st_diag)
|
||||||
|
! call ortho_qr_unblocked(U,size(U,1),sze,N_st_diag)
|
||||||
|
! else
|
||||||
|
! call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||||
|
! call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||||
|
! endif
|
||||||
|
! do j=1,N_st_diag
|
||||||
|
! k=1
|
||||||
|
! do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||||
|
! k = k+1
|
||||||
|
! enddo
|
||||||
|
! if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||||
|
! do i=1,sze
|
||||||
|
! W(i,j) = -W(i,j)
|
||||||
|
! S(i,j) = -S(i,j)
|
||||||
|
! enddo
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! do j=1,N_st_diag
|
||||||
|
! do i=1,sze
|
||||||
|
! S_d(i,j) = dble(S(i,j))
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! do k=1,N_st_diag
|
||||||
|
! energies(k) = lambda(k)
|
||||||
|
! s2_out(k) = s2(k)
|
||||||
|
! enddo
|
||||||
|
! write_buffer = '======'
|
||||||
|
! do i=1,N_st
|
||||||
|
! write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||||
|
! enddo
|
||||||
|
! write(6,'(A)') trim(write_buffer)
|
||||||
|
! write(6,'(A)') ''
|
||||||
|
! call write_time(6)
|
||||||
|
!
|
||||||
|
! if (disk_based)then
|
||||||
|
! ! Remove temp files
|
||||||
|
! integer, external :: getUnitAndOpen
|
||||||
|
! call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w )
|
||||||
|
! fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r')
|
||||||
|
! close(fd_w,status='delete')
|
||||||
|
! call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 4, fd_s, ptr_s )
|
||||||
|
! fd_s = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_s','r')
|
||||||
|
! close(fd_s,status='delete')
|
||||||
|
! else
|
||||||
|
! deallocate(W,S)
|
||||||
|
! endif
|
||||||
|
!
|
||||||
|
! deallocate ( &
|
||||||
|
! residual_norm, &
|
||||||
|
! U, overlap, &
|
||||||
|
! h, y_s, S_d, &
|
||||||
|
! y, s_, s_tmp, &
|
||||||
|
! lambda &
|
||||||
|
! )
|
||||||
|
! FREE nthreads_davidson
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
@ -746,12 +746,12 @@ subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
|||||||
allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag))
|
allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag))
|
||||||
u_1(:,:) = (0.d0,0.d0)
|
u_1(:,:) = (0.d0,0.d0)
|
||||||
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||||
call h_s2_u_0_nstates_zmq(v_0,s_vec,u_1,N_states_diag,n)
|
call h_s2_u_0_nstates_zmq_complex(v_0,s_vec,u_1,N_states_diag,n)
|
||||||
else if (n < n_det_max_full) then
|
else if (n < n_det_max_full) then
|
||||||
allocate (v_0(n,N_st),s_vec(n,N_st), u_1(n,N_st))
|
allocate (v_0(n,N_st),s_vec(n,N_st), u_1(n,N_st))
|
||||||
v_0(:,:) = 0.d0
|
v_0(:,:) = (0.d0,0.d0)
|
||||||
u_1(:,:) = 0.d0
|
u_1(:,:) = (0.d0,0.d0)
|
||||||
s_vec(:,:) = 0.d0
|
s_vec(:,:) = (0.d0,0.d0)
|
||||||
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||||
do istate = 1,N_st
|
do istate = 1,N_st
|
||||||
do j=1,n
|
do j=1,n
|
||||||
@ -763,19 +763,20 @@ subroutine u_0_H_u_0_complex(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
|||||||
enddo
|
enddo
|
||||||
else
|
else
|
||||||
allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st))
|
allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st))
|
||||||
u_1(:,:) = 0.d0
|
u_1(:,:) = (0.d0,0.d0)
|
||||||
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
|
||||||
call H_S2_u_0_nstates_openmp(v_0,s_vec,u_1,N_st,n)
|
call h_s2_u_0_nstates_openmp_complex(v_0,s_vec,u_1,N_st,n)
|
||||||
endif
|
endif
|
||||||
u_0(1:n,1:N_st) = u_1(1:n,1:N_st)
|
u_0(1:n,1:N_st) = u_1(1:n,1:N_st)
|
||||||
deallocate(u_1)
|
deallocate(u_1)
|
||||||
double precision :: norm
|
double precision :: norm
|
||||||
!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
|
!$OMP PARALLEL DO PRIVATE(i,norm) DEFAULT(SHARED)
|
||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
norm = u_dot_u(u_0(1,i),n)
|
norm = u_dot_u_complex(u_0(1,i),n)
|
||||||
if (norm /= 0.d0) then
|
if (norm /= 0.d0) then
|
||||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
|
!todo: should these be normalized? is u_0 already normalized? (if so, where?)
|
||||||
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
|
e_0(i) = dble(u_dot_v_complex(v_0(1,i),u_0(1,i),n))
|
||||||
|
s_0(i) = dble(u_dot_v_complex(s_vec(1,i),u_0(1,i),n))
|
||||||
else
|
else
|
||||||
e_0(i) = 0.d0
|
e_0(i) = 0.d0
|
||||||
s_0(i) = 0.d0
|
s_0(i) = 0.d0
|
||||||
@ -800,34 +801,36 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
|
|||||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: N_st,sze
|
integer, intent(in) :: N_st,sze
|
||||||
double precision, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
|
complex*16, intent(inout) :: v_0(sze,N_st), s_0(sze,N_st), u_0(sze,N_st)
|
||||||
integer :: k
|
integer :: k
|
||||||
double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
|
complex*16, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
|
||||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||||
allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det))
|
allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det))
|
||||||
|
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
call cdset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||||
enddo
|
enddo
|
||||||
v_t = 0.d0
|
v_t = (0.d0,0.d0)
|
||||||
s_t = 0.d0
|
s_t = (0.d0,0.d0)
|
||||||
call dtranspose( &
|
!todo: just transpose, no conjg?
|
||||||
|
call cdtranspose( &
|
||||||
u_0, &
|
u_0, &
|
||||||
size(u_0, 1), &
|
size(u_0, 1), &
|
||||||
u_t, &
|
u_t, &
|
||||||
size(u_t, 1), &
|
size(u_t, 1), &
|
||||||
N_det, N_st)
|
N_det, N_st)
|
||||||
|
|
||||||
call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
|
call h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,1,N_det,0,1)
|
||||||
deallocate(u_t)
|
deallocate(u_t)
|
||||||
|
|
||||||
call dtranspose( &
|
!todo: just transpose, no conjg?
|
||||||
|
call cdtranspose( &
|
||||||
v_t, &
|
v_t, &
|
||||||
size(v_t, 1), &
|
size(v_t, 1), &
|
||||||
v_0, &
|
v_0, &
|
||||||
size(v_0, 1), &
|
size(v_0, 1), &
|
||||||
N_st, N_det)
|
N_st, N_det)
|
||||||
call dtranspose( &
|
call cdtranspose( &
|
||||||
s_t, &
|
s_t, &
|
||||||
size(s_t, 1), &
|
size(s_t, 1), &
|
||||||
s_0, &
|
s_0, &
|
||||||
@ -836,13 +839,13 @@ subroutine H_S2_u_0_nstates_openmp_complex(v_0,s_0,u_0,N_st,sze)
|
|||||||
deallocate(v_t,s_t)
|
deallocate(v_t,s_t)
|
||||||
|
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
call cdset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
call cdset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
call cdset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
end
|
end
|
||||||
subroutine H_S2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
subroutine h_s2_u_0_nstates_openmp_work_complex(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
!todo: implement for complex
|
!todo: implement for complex
|
||||||
print*,irp_here,' not implemented for complex'
|
print*,irp_here,' not implemented for complex'
|
||||||
stop -1
|
stop -1
|
||||||
@ -1123,10 +1126,12 @@ compute_singles=.True.
|
|||||||
ASSERT (lrow <= N_det_alpha_unique)
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||||
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
!todo: check arg order conjg/noconjg
|
||||||
call get_s2(tmp_det,tmp_det2,$N_int,sij)
|
call i_h_j_double_alpha_beta_complex(tmp_det,tmp_det2,$N_int,hij)
|
||||||
|
call get_s2_complex(tmp_det,tmp_det2,$N_int,sij)
|
||||||
!DIR$ LOOP COUNT AVG(4)
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
|
!todo: check arg order conjg/noconjg
|
||||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
|
s_t(l,k_a) = s_t(l,k_a) + sij * utl(l,kk+1)
|
||||||
enddo
|
enddo
|
||||||
@ -1212,10 +1217,12 @@ compute_singles=.True.
|
|||||||
ASSERT (lrow <= N_det_alpha_unique)
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||||
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij)
|
!todo: check arg order conjg/noconjg
|
||||||
|
call i_h_j_single_spin_complex( tmp_det, tmp_det2, $N_int, 1, hij)
|
||||||
|
|
||||||
!DIR$ LOOP COUNT AVG(4)
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
|
!todo: check arg order conjg/noconjg
|
||||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
! single => sij = 0
|
! single => sij = 0
|
||||||
enddo
|
enddo
|
||||||
@ -1245,9 +1252,11 @@ compute_singles=.True.
|
|||||||
lrow = psi_bilinear_matrix_rows(l_a)
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
ASSERT (lrow <= N_det_alpha_unique)
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
!todo: check arg order conjg/noconjg
|
||||||
|
call i_h_j_double_spin_complex( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||||
!DIR$ LOOP COUNT AVG(4)
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
|
!todo: check arg order conjg/noconjg
|
||||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
! same spin => sij = 0
|
! same spin => sij = 0
|
||||||
enddo
|
enddo
|
||||||
@ -1324,9 +1333,10 @@ compute_singles=.True.
|
|||||||
ASSERT (lcol <= N_det_beta_unique)
|
ASSERT (lcol <= N_det_beta_unique)
|
||||||
|
|
||||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||||
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
|
call i_h_j_single_spin_complex( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||||
!DIR$ LOOP COUNT AVG(4)
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
|
!todo: check arg order conjg/noconjg
|
||||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
! single => sij = 0
|
! single => sij = 0
|
||||||
enddo
|
enddo
|
||||||
@ -1357,10 +1367,12 @@ compute_singles=.True.
|
|||||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||||
ASSERT (lcol <= N_det_beta_unique)
|
ASSERT (lcol <= N_det_beta_unique)
|
||||||
|
|
||||||
call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
!todo: check arg order conjg/noconjg
|
||||||
|
call i_h_j_double_spin_complex( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||||
|
|
||||||
!DIR$ LOOP COUNT AVG(4)
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
|
!todo: check arg order conjg/noconjg
|
||||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||||
! same spin => sij = 0
|
! same spin => sij = 0
|
||||||
enddo
|
enddo
|
||||||
@ -1386,10 +1398,11 @@ compute_singles=.True.
|
|||||||
|
|
||||||
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
||||||
|
|
||||||
hij = diag_H_mat_elem(tmp_det,$N_int)
|
hij = dcmplx(diag_H_mat_elem(tmp_det,$N_int),0.d0)
|
||||||
sij = diag_S_mat_elem(tmp_det,$N_int)
|
sij = dcmplx(diag_S_mat_elem(tmp_det,$N_int),0.d0)
|
||||||
!DIR$ LOOP COUNT AVG(4)
|
!DIR$ LOOP COUNT AVG(4)
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
|
!todo: check arg order conjg/noconjg
|
||||||
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
|
v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,k_a)
|
||||||
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
|
s_t(l,k_a) = s_t(l,k_a) + sij * u_t(l,k_a)
|
||||||
enddo
|
enddo
|
||||||
|
Loading…
Reference in New Issue
Block a user