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Improved guess for csf davidson.

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v1j4y 2022-06-14 11:29:02 +02:00
parent 221b712854
commit 566a56d22f
1 changed files with 27 additions and 71 deletions
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84
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -88,7 +88,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
double precision, intent(out) :: energies(N_st_diag_in) double precision, intent(out) :: energies(N_st_diag_in)
integer :: iter, N_st_diag integer :: iter, N_st_diag
integer :: i,j,k,l,m,kk,ii,ll integer :: i,j,k,l,m,kk
logical, intent(inout) :: converged logical, intent(inout) :: converged
double precision, external :: u_dot_v, u_dot_u double precision, external :: u_dot_v, u_dot_u
@ -110,7 +110,6 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
integer :: order(N_st_diag_in) integer :: order(N_st_diag_in)
double precision :: cmax double precision :: cmax
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:) double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
double precision, allocatable :: tmpU(:,:), tmpW(:,:)
double precision, pointer :: W(:,:), W_csf(:,:) double precision, pointer :: W(:,:), W_csf(:,:)
logical :: disk_based logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max) double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
@ -248,7 +247,6 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
residual_norm(N_st_diag), & residual_norm(N_st_diag), &
lambda(N_st_diag*itermax)) lambda(N_st_diag*itermax))
h = 0.d0 h = 0.d0
U = 0.d0 U = 0.d0
y = 0.d0 y = 0.d0
@ -265,13 +263,12 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! =================== ! ===================
converged = .False. converged = .False.
kk=1 kk=1
do k=N_st+1,N_st_diag do k=N_st+1,N_st_diag
do i=1,sze do i=1,sze
!call random_number(r1) call random_number(r1)
!call random_number(r2) call random_number(r2)
r1 = 0.5
r2 = 0.5
r1 = dsqrt(-2.d0*dlog(r1)) r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2 r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st) u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
@ -293,8 +290,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo enddo
! Make random verctors eigenstates of S2 ! Make random verctors eigenstates of S2
call convertWFfromDETtoCSF(N_st_diag,U,U_csf) call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
!call convertWFfromCSFtoDET(N_st_diag,U_csf,U) call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
do while (.not.converged) do while (.not.converged)
itertot = itertot+1 itertot = itertot+1
@ -311,43 +308,11 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! Compute |W_k> = \sum_i |i><i|H|u_k> ! Compute |W_k> = \sum_i |i><i|H|u_k>
! ----------------------------------- ! -----------------------------------
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U) call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
if ((sze > 100000).and.distributed_davidson) then if ((sze > 100000).and.distributed_davidson) then
!call H_u_0_nstates_zmq (W,U,N_st_diag,sze) call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
allocate(tmpW(N_st_diag,sze_csf))
allocate(tmpU(N_st_diag,sze_csf))
do kk=1,N_st_diag
do ii=1,sze_csf
tmpU(kk,ii) = U_csf(ii,shift+kk)
enddo
enddo
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag
do ii=1,sze_csf
W_csf(ii,shift+kk)=tmpW(kk,ii)
enddo
enddo
deallocate(tmpW)
deallocate(tmpU)
else else
!call H_u_0_nstates_openmp(W,U,N_st_diag,sze) call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
allocate(tmpW(N_st_diag,sze_csf))
allocate(tmpU(N_st_diag,sze_csf))
do kk=1,N_st_diag
do ii=1,sze_csf
tmpU(kk,ii) = U_csf(ii,shift+kk)
enddo
enddo
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag
do ii=1,sze_csf
W_csf(ii,shift+kk)=tmpW(kk,ii)
enddo
enddo
deallocate(tmpW)
deallocate(tmpU)
endif endif
! else ! else
! ! Already computed in update below ! ! Already computed in update below
@ -391,7 +356,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
endif endif
endif endif
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1)) call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l> ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! ------------------------------------------- ! -------------------------------------------
@ -487,7 +452,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! Compute residual vector and davidson step ! Compute residual vector and davidson step
! ----------------------------------------- ! -----------------------------------------
!if (without_diagonal) then if (without_diagonal) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k) !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag do k=1,N_st_diag
do i=1,sze do i=1,sze
@ -496,15 +461,15 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo enddo
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
!else else
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k) !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
! do k=1,N_st_diag do k=1,N_st_diag
! do i=1,sze do i=1,sze
! U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) U(i,k) = (lambda(k) * U(i,k) - W(i,k) )
! enddo enddo
! enddo enddo
! !$OMP END PARALLEL DO !$OMP END PARALLEL DO
!endif endif
do k=1,N_st do k=1,N_st
residual_norm(k) = u_dot_u(U(1,k),sze) residual_norm(k) = u_dot_u(U(1,k),sze)
@ -551,15 +516,6 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! Re-contract U ! Re-contract U
! ------------- ! -------------
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze_csf
W_csf(i,k) = u_in(i,k)
enddo
enddo
call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag do k=1,N_st_diag