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fixed conflict after TC S^2 merge
This commit is contained in:
parent
d67861342a
commit
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4
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Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
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@ -461,7 +461,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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integer :: lwork, info
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double precision, allocatable :: work(:)
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y = h
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! y = h
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y = h_p
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lwork = -1
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allocate(work(1))
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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@ -69,9 +69,15 @@ subroutine resize_H_apply_buffer(new_size,iproc)
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END_DOC
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PROVIDE H_apply_buffer_allocated
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ASSERT (new_size > 0)
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ASSERT (iproc >= 0)
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ASSERT (iproc < nproc)
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if (N_det < 0) call abort() !irp_here//': N_det < 0')
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if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
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if (new_size <= 0) call abort() !irp_here//': new_size <= 0')
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if (iproc < 0) call abort() !irp_here//': iproc < 0')
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if (iproc >= nproc) call abort() !irp_here//': iproc >= nproc')
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allocate ( buffer_det(N_int,2,new_size), &
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buffer_coef(new_size,N_states), &
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@ -126,31 +132,34 @@ subroutine copy_H_apply_buffer_to_wf
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ASSERT (N_int > 0)
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ASSERT (N_det > 0)
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ASSERT (N_det >= 0)
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allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
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N_det_old = N_det
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if (N_det > 0) then
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allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
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! Backup determinants
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j=0
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do i=1,N_det
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if (pruned(i)) cycle ! Pruned determinants
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j+=1
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ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
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ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
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buffer_det(:,:,j) = psi_det(:,:,i)
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enddo
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N_det_old = j
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! Backup determinants
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j=0
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do i=1,N_det
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if (pruned(i)) cycle ! Pruned determinants
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j+=1
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ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
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ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
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buffer_det(:,:,j) = psi_det(:,:,i)
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enddo
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N_det_old = j
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! Backup coefficients
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do k=1,N_states
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j=0
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do i=1,N_det
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if (pruned(i)) cycle ! Pruned determinants
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j += 1
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buffer_coef(j,k) = psi_coef(i,k)
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enddo
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ASSERT ( j == N_det_old )
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enddo
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! Backup coefficients
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do k=1,N_states
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j=0
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do i=1,N_det
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if (pruned(i)) cycle ! Pruned determinants
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j += 1
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buffer_coef(j,k) = psi_coef(i,k)
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enddo
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ASSERT ( j == N_det_old )
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enddo
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endif
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! Update N_det
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N_det = N_det_old
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@ -164,17 +173,19 @@ subroutine copy_H_apply_buffer_to_wf
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TOUCH psi_det_size
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endif
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! Restore backup in resized array
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do i=1,N_det_old
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psi_det(:,:,i) = buffer_det(:,:,i)
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ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
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ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
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enddo
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do k=1,N_states
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if (N_det_old > 0) then
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! Restore backup in resized array
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do i=1,N_det_old
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psi_coef(i,k) = buffer_coef(i,k)
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psi_det(:,:,i) = buffer_det(:,:,i)
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ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
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ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
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enddo
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enddo
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do k=1,N_states
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do i=1,N_det_old
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psi_coef(i,k) = buffer_coef(i,k)
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enddo
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enddo
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endif
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! Copy new buffers
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@ -339,3 +350,33 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
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call omp_unset_lock(H_apply_buffer_lock(1,iproc))
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end
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subroutine replace_wf(N_det_new, LDA, psi_coef_new, psi_det_new)
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use omp_lib
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implicit none
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BEGIN_DOC
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! Replaces the wave function.
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! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
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END_DOC
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integer, intent(in) :: N_det_new, LDA
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double precision, intent(in) :: psi_coef_new(LDA,N_states)
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integer(bit_kind), intent(in) :: psi_det_new(N_int,2,N_det_new)
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integer :: i,j
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PROVIDE H_apply_buffer_allocated
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if (N_det_new <= 0) call abort() !irp_here//': N_det_new <= 0')
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if (N_int <= 0) call abort() !irp_here//': N_int <= 0')
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if (LDA < N_det_new) call abort() !irp_here//': LDA < N_det_new')
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do j=0,nproc-1
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H_apply_buffer(j)%N_det = 0
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enddo
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N_det = 0
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SOFT_TOUCH N_det
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call fill_H_apply_buffer_no_selection(N_det_new,psi_det_new,N_int,0)
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call copy_h_apply_buffer_to_wf
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psi_coef(1:N_det_new,1:N_states) = psi_coef_new(1:N_det_new,1:N_states)
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end
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30
src/kohn_sham/print_mos.irp.f
Normal file
30
src/kohn_sham/print_mos.irp.f
Normal file
@ -0,0 +1,30 @@
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program print_mos
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implicit none
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integer :: i,nx
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double precision :: r(3), xmax, dx, accu
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double precision, allocatable :: mos_array(:)
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double precision:: alpha,envelop
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allocate(mos_array(mo_num))
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xmax = 5.d0
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nx = 1000
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dx=xmax/dble(nx)
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r = 0.d0
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alpha = 0.5d0
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do i = 1, nx
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call give_all_mos_at_r(r,mos_array)
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accu = mos_array(3)**2+mos_array(4)**2+mos_array(5)**2
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accu = dsqrt(accu)
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envelop = (1.d0 - dexp(-alpha * r(3)**2))
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write(33,'(100(F16.10,X))')r(3), mos_array(1), mos_array(2), accu, envelop
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r(3) += dx
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enddo
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end
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double precision function f_mu(x)
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implicit none
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double precision, intent(in) :: x
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end
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@ -21,7 +21,7 @@ def mv_in_ezfio(ezfio,tmp):
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os.system(cmdmv)
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# Getting the EZFIO
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##Getting the EZFIO
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EZFIO=sys.argv[1]
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EZFIO=EZFIO.replace("/", "")
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print(EZFIO)
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@ -66,8 +66,20 @@ zip_in_ezfio(EZFIO,tmp)
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tmp="pts_charge_coord"
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fcoord = open(tmp,'w')
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fcoord.write(" 2\n")
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fcoord.write(" "+str(n_charges)+' 3\n')
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#fcoord.write(" "+' 3 '+str(n_charges)+' \n')
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if(n_charges < 10):
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fcoord.write(" "+str(n_charges)+' 3\n')
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elif(n_charges <100):
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fcoord.write(" "+str(n_charges)+' 3\n')
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elif(n_charges <1000):
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fcoord.write(" "+str(n_charges)+' 3\n')
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elif(n_charges <10000):
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fcoord.write(" "+str(n_charges)+' 3\n')
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elif(n_charges <100000):
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fcoord.write(" "+str(n_charges)+' 3\n')
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elif(n_charges <1000000):
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fcoord.write(" "+str(n_charges)+' 3\n')
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elif(n_charges <10000000):
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fcoord.write(" "+str(n_charges)+' 3\n')
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for i in range(n_charges):
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fcoord.write(' '+coord_x[i]+'\n')
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for i in range(n_charges):
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549
src/tc_bi_ortho/dav_h_tc_s2.irp.f
Normal file
549
src/tc_bi_ortho/dav_h_tc_s2.irp.f
Normal file
@ -0,0 +1,549 @@
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! ---
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subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N_st_diag_in, converged, hcalc)
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use mmap_module
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BEGIN_DOC
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! Generic modified-Davidson diagonalization
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!
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! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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!
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! u_in : guess coefficients on the various states. Overwritten on exit by right eigenvectors
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! N_st_diag_in : Number of states in which H is diagonalized. Assumed > N_st
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!
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! Initial guess vectors are not necessarily orthonormal
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!
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! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
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END_DOC
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implicit none
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integer, intent(in) :: sze, N_st, N_st_diag_in
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double precision, intent(in) :: H_jj(sze)
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logical, intent(inout) :: converged
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double precision, intent(inout) :: u_in(sze,N_st_diag_in)
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double precision, intent(out) :: energies(N_st)
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double precision, intent(inout) :: s2_out(N_st)
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external hcalc
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character*(16384) :: write_buffer
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integer :: iter, N_st_diag
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integer :: i, j, k, l, m
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integer :: iter2, itertot
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logical :: disk_based
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integer :: shift, shift2, itermax
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integer :: nproc_target
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integer :: order(N_st_diag_in)
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double precision :: to_print(3,N_st)
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double precision :: r1, r2, alpha
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double precision :: cpu, wall
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double precision :: cmax
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double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
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double precision, allocatable :: U(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:), h_p(:,:), s2(:)
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real, allocatable :: y_s(:,:)
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double precision, allocatable :: s_(:,:), s_tmp(:,:)
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double precision, allocatable :: residual_norm(:)
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double precision :: lambda_tmp
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integer, allocatable :: i_omax(:)
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double precision, allocatable :: U_tmp(:), overlap(:), S_d(:,:)
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double precision, allocatable :: W(:,:)
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real, pointer :: S(:,:)
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!double precision, pointer :: W(:,:)
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double precision, external :: u_dot_v, u_dot_u
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include 'constants.include.F'
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N_st_diag = N_st_diag_in
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! print*,'trial vector'
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do i = 1, sze
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if(isnan(u_in(i,1)))then
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print*,'pb in input vector of davidson_general_ext_rout_nonsym_b1space'
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print*,i,u_in(i,1)
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stop
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else if (dabs(u_in(i,1)).lt.1.d-16)then
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u_in(i,1) = 0.d0
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endif
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enddo
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda
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if(N_st_diag*3 > sze) then
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print *, 'error in Davidson :'
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print *, 'Increase n_det_max_full to ', N_st_diag*3
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stop -1
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endif
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itermax = max(2, min(davidson_sze_max, sze/N_st_diag)) + 1
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provide threshold_nonsym_davidson
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call write_time(6)
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write(6,'(A)') ''
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write(6,'(A)') 'Davidson Diagonalization'
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write(6,'(A)') '------------------------'
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write(6,'(A)') ''
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! Find max number of cores to fit in memory
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! -----------------------------------------
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nproc_target = nproc
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double precision :: rss
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integer :: maxab
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maxab = sze
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m=1
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disk_based = .False.
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call resident_memory(rss)
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do
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r1 = 8.d0 * &! bytes
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( dble(sze)*(N_st_diag*itermax) &! U
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+ 1.5d0*dble(sze*m)*(N_st_diag*itermax) &! W, S
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+ 4.5d0*(N_st_diag*itermax)**2 &! h,y,y_s,s_, s_tmp
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+ 2.d0*(N_st_diag*itermax) &! s2,lambda
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+ 1.d0*(N_st_diag) &! residual_norm
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! In H_S2_u_0_nstates_zmq
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+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
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+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
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+ 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
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+ nproc_target * &! In OMP section
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( 1.d0*(N_int*maxab) &! buffer
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+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
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) / 1024.d0**3
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if(nproc_target == 0) then
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call check_mem(r1, irp_here)
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nproc_target = 1
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exit
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endif
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if(r1+rss < qp_max_mem) then
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exit
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endif
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if(itermax > 4) then
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itermax = itermax - 1
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! else if (m==1.and.disk_based_davidson) then
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! m = 0
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! disk_based = .True.
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! itermax = 6
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else
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nproc_target = nproc_target - 1
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endif
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enddo
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nthreads_davidson = nproc_target
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TOUCH nthreads_davidson
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call write_int(6, N_st, 'Number of states')
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call write_int(6, N_st_diag, 'Number of states in diagonalization')
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call write_int(6, sze, 'Number of basis functions')
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call write_int(6, nproc_target, 'Number of threads for diagonalization')
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call write_double(6, r1, 'Memory(Gb)')
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if(disk_based) then
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print *, 'Using swap space to reduce RAM'
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endif
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!---------------
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write(6,'(A)') ''
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write_buffer = '====='
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ =========== ==========='
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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write_buffer = 'Iter'
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do i=1,N_st
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write_buffer = trim(write_buffer)//' Energy S^2 Residual '
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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write_buffer = '====='
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ =========== ==========='
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enddo
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write(6,'(A)') write_buffer(1:6+41*N_st)
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! ---
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allocate( W(sze,N_st_diag*itermax), S(sze,N_st_diag*itermax) )
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allocate( &
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! Large
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U(sze,N_st_diag*itermax), &
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S_d(sze,N_st_diag), &
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! Small
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h(N_st_diag*itermax,N_st_diag*itermax), &
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h_p(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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s_(N_st_diag*itermax,N_st_diag*itermax), &
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s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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lambda(N_st_diag*itermax), &
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residual_norm(N_st_diag), &
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i_omax(N_st), &
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s2(N_st_diag*itermax), &
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y_s(N_st_diag*itermax,N_st_diag*itermax) &
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)
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U = 0.d0
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h = 0.d0
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y = 0.d0
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s_ = 0.d0
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s_tmp = 0.d0
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lambda = 0.d0
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residual_norm = 0.d0
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ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
! Initialize from N_st to N_st_diag with gaussian random numbers
|
||||
! to be sure to have overlap with any eigenvectors
|
||||
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) = r1*dcos(r2)
|
||||
enddo
|
||||
enddo
|
||||
! Normalize all states
|
||||
do k = 1, N_st_diag
|
||||
call normalize(u_in(1,k), sze)
|
||||
enddo
|
||||
|
||||
! Copy from the guess input "u_in" to the working vectors "U"
|
||||
do k = 1, N_st_diag
|
||||
do i = 1, sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
itertot = 0
|
||||
|
||||
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
|
||||
|
||||
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
|
||||
call ortho_qr(U, size(U, 1), sze, shift2)
|
||||
call ortho_qr(U, size(U, 1), sze, shift2)
|
||||
|
||||
! W = H U
|
||||
! call hcalc(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
|
||||
call hcalc(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
|
||||
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
|
||||
! 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, 1) )
|
||||
! Penalty method
|
||||
! --------------
|
||||
|
||||
if (s2_eig) then
|
||||
h_p = s_
|
||||
do k=1,shift2
|
||||
h_p(k,k) = h_p(k,k) - 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 y = lambda y
|
||||
! ---------------------------
|
||||
call diag_nonsym_right(shift2, h_p(1,1), size(h_p, 1), y(1,1), size(y, 1), lambda(1), size(lambda, 1))
|
||||
|
||||
do k = 1, N_st_diag
|
||||
! print*,'lambda(k) before = ',lambda(k)
|
||||
lambda(k) = 0.d0
|
||||
do l = 1, shift2
|
||||
do m = 1, shift2
|
||||
lambda(k) += y(m,k) * h(m,l) * y(l,k)
|
||||
enddo
|
||||
enddo
|
||||
! print*,'lambda(k) new = ',lambda(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)
|
||||
enddo
|
||||
|
||||
! Express eigenvectors of h in the determinant basis:
|
||||
! ---------------------------------------------------
|
||||
|
||||
! y(:,k) = rk
|
||||
! U(:,k) = Bk
|
||||
! U(:,shift2+k) = Rk = Bk x rk
|
||||
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) )
|
||||
|
||||
do k = 1, N_st_diag
|
||||
call normalize(U(1,shift2+k), sze)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
! select the max overlap
|
||||
|
||||
!
|
||||
! start test ------------------------------------------------------------------------
|
||||
!
|
||||
!double precision, allocatable :: Utest(:,:), Otest(:)
|
||||
!allocate( Utest(sze,shift2), Otest(shift2) )
|
||||
|
||||
!call dgemm( 'N', 'N', sze, shift2, shift2, 1.d0 &
|
||||
! , U, size(U, 1), y, size(y, 1), 0.d0, Utest(1,1), size(Utest, 1) )
|
||||
!do k = 1, shift2
|
||||
! call normalize(Utest(1,k), sze)
|
||||
!enddo
|
||||
!do j = 1, sze
|
||||
! write(455, '(100(1X, F16.10))') (Utest(j,k), k=1,shift2)
|
||||
!enddo
|
||||
|
||||
!do k = 1, shift2
|
||||
! Otest(k) = 0.d0
|
||||
! do i = 1, sze
|
||||
! Otest(k) += Utest(i,k) * u_in(i,1)
|
||||
! enddo
|
||||
! Otest(k) = dabs(Otest(k))
|
||||
! print *, ' Otest =', k, Otest(k), lambda(k)
|
||||
!enddo
|
||||
|
||||
!deallocate(Utest, Otest)
|
||||
!
|
||||
! end test ------------------------------------------------------------------------
|
||||
!
|
||||
|
||||
! TODO
|
||||
! state_following is more efficient
|
||||
do l = 1, N_st
|
||||
|
||||
allocate( overlap(N_st_diag) )
|
||||
|
||||
do k = 1, N_st_diag
|
||||
overlap(k) = 0.d0
|
||||
do i = 1, sze
|
||||
overlap(k) = overlap(k) + U(i,shift2+k) * u_in(i,l)
|
||||
enddo
|
||||
overlap(k) = dabs(overlap(k))
|
||||
!print *, ' overlap =', k, overlap(k)
|
||||
enddo
|
||||
|
||||
lambda_tmp = 0.d0
|
||||
do k = 1, N_st_diag
|
||||
if(overlap(k) .gt. lambda_tmp) then
|
||||
i_omax(l) = k
|
||||
lambda_tmp = overlap(k)
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate(overlap)
|
||||
|
||||
if(lambda_tmp .lt. 0.7d0) then
|
||||
print *, ' very small overlap ...', l, i_omax(l)
|
||||
print *, ' max overlap = ', lambda_tmp
|
||||
stop
|
||||
endif
|
||||
|
||||
if(i_omax(l) .ne. l) then
|
||||
print *, ' !!! WARNONG !!!'
|
||||
print *, ' index of state', l, i_omax(l)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! y(:,k) = rk
|
||||
! W(:,k) = H x Bk
|
||||
! W(:,shift2+k) = H x Bk x rk
|
||||
! = Wk
|
||||
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) )
|
||||
|
||||
! ---
|
||||
|
||||
! 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
|
||||
l = k
|
||||
residual_norm(k) = u_dot_u(U(1,shift2+l), sze)
|
||||
to_print(1,k) = lambda(l)
|
||||
to_print(2,k) = s2(l)
|
||||
to_print(3,k) = residual_norm(l)
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
!residual_norm(1) = u_dot_u(U(1,shift2+1), sze)
|
||||
!to_print(1,1) = lambda(1)
|
||||
!to_print(2,1) = residual_norm(1)
|
||||
|
||||
|
||||
if( (itertot > 1) .and. (iter == 1) ) then
|
||||
!don't print
|
||||
continue
|
||||
else
|
||||
write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, F16.10, 1X, F16.10))') 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_nonsym_davidson
|
||||
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 ! loop over iter
|
||||
|
||||
|
||||
! Re-contract U and update W
|
||||
! --------------------------------
|
||||
|
||||
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
|
||||
|
||||
call ortho_qr(U, size(U, 1), sze, N_st_diag)
|
||||
call ortho_qr(U, size(U, 1), sze, N_st_diag)
|
||||
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)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo ! loop over while
|
||||
|
||||
! ---
|
||||
|
||||
do k = 1, N_st
|
||||
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)
|
||||
|
||||
deallocate(W)
|
||||
deallocate(U, h, y, lambda, residual_norm, i_omax)
|
||||
|
||||
FREE nthreads_davidson
|
||||
|
||||
end subroutine davidson_general_ext_rout_nonsym_b1space
|
||||
|
||||
! ---
|
769
src/tc_bi_ortho/h_tc_s2_u0.irp.f
Normal file
769
src/tc_bi_ortho/h_tc_s2_u0.irp.f
Normal file
@ -0,0 +1,769 @@
|
||||
|
||||
subroutine get_H_tc_s2_l0_r0(l_0,r_0,N_st,sze,energies, s2)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $e_0 = \langle l_0 | H | r_0\rangle$.
|
||||
!
|
||||
! Computes $s_0 = \langle l_0 | S^2 | r_0\rangle$.
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: l_0(sze,N_st), r_0(sze,N_st)
|
||||
double precision, intent(out) :: energies(N_st), s2(N_st)
|
||||
logical :: do_right
|
||||
integer :: istate
|
||||
double precision, allocatable :: s_0(:,:), v_0(:,:)
|
||||
double precision :: u_dot_v, norm
|
||||
allocate(s_0(sze,N_st), v_0(sze,N_st))
|
||||
do_right = .True.
|
||||
call H_tc_s2_u_0_opt(v_0,s_0,r_0,N_st,sze)
|
||||
do istate = 1, N_st
|
||||
norm = u_dot_v(l_0(1,istate),r_0(1,istate),sze)
|
||||
energies(istate) = u_dot_v(l_0(1,istate),v_0(1,istate),sze)/norm
|
||||
s2(istate) = u_dot_v(l_0(1,istate),s_0(1,istate),sze)/norm
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine H_tc_s2_u_0_opt(v_0,s_0,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_0 = H | u_0\rangle$.
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
|
||||
logical :: do_right
|
||||
do_right = .True.
|
||||
call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
|
||||
end
|
||||
|
||||
subroutine H_tc_s2_dagger_u_0_opt(v_0,s_0,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_0 = H | u_0\rangle$.
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
|
||||
logical :: do_right
|
||||
do_right = .False.
|
||||
call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
|
||||
end
|
||||
|
||||
|
||||
subroutine H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_0 = H | u_0\rangle$.
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
!
|
||||
! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
|
||||
logical, intent(in) :: do_right
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:), v_t(:,:), s_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))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
v_t = 0.d0
|
||||
s_t = 0.d0
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,1,N_det,0,1, do_right)
|
||||
deallocate(u_t)
|
||||
|
||||
call dtranspose( &
|
||||
v_t, &
|
||||
size(v_t, 1), &
|
||||
v_0, &
|
||||
size(v_0, 1), &
|
||||
N_st, N_det)
|
||||
call dtranspose( &
|
||||
s_t, &
|
||||
size(s_t, 1), &
|
||||
s_0, &
|
||||
size(s_0, 1), &
|
||||
N_st, N_det)
|
||||
deallocate(v_t,s_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_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 dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep, do_right)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_t = H | u_t\rangle$
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
!
|
||||
! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
logical, intent(in) :: do_right
|
||||
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
|
||||
|
||||
|
||||
PROVIDE ref_bitmask_energy N_int
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call H_tc_s2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
|
||||
case (2)
|
||||
call H_tc_s2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
|
||||
case (3)
|
||||
call H_tc_s2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
|
||||
case (4)
|
||||
call H_tc_s2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
|
||||
case default
|
||||
call H_tc_s2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
|
||||
end select
|
||||
end
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine H_tc_s2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep,do_right)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t\\rangle$
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
!
|
||||
! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
logical, intent(in) :: do_right
|
||||
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
|
||||
|
||||
double precision :: hij, sij
|
||||
integer :: i,j,k,l,kk
|
||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||
integer :: istate
|
||||
integer :: krow, kcol, krow_b, kcol_b
|
||||
integer :: lrow, lcol
|
||||
integer :: mrow, mcol
|
||||
integer(bit_kind) :: spindet($N_int)
|
||||
integer(bit_kind) :: tmp_det($N_int,2)
|
||||
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||
integer(bit_kind), allocatable :: buffer(:,:)
|
||||
integer :: n_doubles
|
||||
integer, allocatable :: doubles(:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: singles_b(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||
integer*8 :: k8
|
||||
logical :: compute_singles
|
||||
integer*8 :: last_found, left, right, right_max
|
||||
double precision :: rss, mem, ratio
|
||||
double precision, allocatable :: utl(:,:)
|
||||
integer, parameter :: block_size=128
|
||||
logical :: u_is_sparse
|
||||
|
||||
! call resident_memory(rss)
|
||||
! mem = dble(singles_beta_csc_size) / 1024.d0**3
|
||||
!
|
||||
! compute_singles = (mem+rss > qp_max_mem)
|
||||
!
|
||||
! if (.not.compute_singles) then
|
||||
! provide singles_beta_csc
|
||||
! endif
|
||||
compute_singles=.True.
|
||||
|
||||
|
||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||
allocate(idx0(maxab))
|
||||
|
||||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
||||
PROVIDE N_int nthreads_davidson
|
||||
!$OMP PARALLEL DEFAULT(SHARED) NUM_THREADS(nthreads_davidson) &
|
||||
!$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
||||
!$OMP psi_bilinear_matrix_columns, &
|
||||
!$OMP psi_det_alpha_unique, psi_det_beta_unique, &
|
||||
!$OMP n_det_alpha_unique, n_det_beta_unique, N_int, &
|
||||
!$OMP psi_bilinear_matrix_transp_rows, &
|
||||
!$OMP psi_bilinear_matrix_transp_columns, &
|
||||
!$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||
!$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||
!$OMP psi_bilinear_matrix_columns_loc, &
|
||||
!$OMP psi_bilinear_matrix_transp_rows_loc, &
|
||||
!$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
||||
!$OMP ishift, idx0, u_t, maxab, compute_singles, &
|
||||
!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
|
||||
!$OMP singles_beta_csc,singles_beta_csc_idx) &
|
||||
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||
!$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, &
|
||||
!$OMP buffer, doubles, n_doubles, umax, &
|
||||
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev,hmono, htwoe, hthree, &
|
||||
!$OMP singles_a, n_singles_a, singles_b, ratio, &
|
||||
!$OMP n_singles_b, k8, last_found,left,right,right_max)
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
|
||||
allocate( buffer($N_int,maxab), &
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab), utl(N_st,block_size))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
! Check if u has multiple zeros
|
||||
kk=1 ! Avoid division by zero
|
||||
!$OMP DO
|
||||
do k=1,N_det
|
||||
umax = 0.d0
|
||||
do l=1,N_st
|
||||
umax = max(umax, dabs(u_t(l,k)))
|
||||
enddo
|
||||
if (umax < 1.d-20) then
|
||||
!$OMP ATOMIC
|
||||
kk = kk+1
|
||||
endif
|
||||
enddo
|
||||
!$OMP END DO
|
||||
u_is_sparse = N_det / kk < 20 ! 5%
|
||||
|
||||
ASSERT (iend <= N_det)
|
||||
ASSERT (istart > 0)
|
||||
ASSERT (istep > 0)
|
||||
|
||||
!$OMP DO SCHEDULE(guided,64)
|
||||
do k_a=istart+ishift,iend,istep ! Loop over all determinants (/!\ not in psidet order)
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a) ! Index of alpha part of determinant k_a
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a) ! Index of beta part of determinant k_a
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
|
||||
if (kcol /= kcol_prev) then
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
if (compute_singles) then
|
||||
call get_all_spin_singles_$N_int( &
|
||||
psi_det_beta_unique, idx0, &
|
||||
tmp_det(1,2), N_det_beta_unique, &
|
||||
singles_b, n_singles_b)
|
||||
else
|
||||
n_singles_b = 0
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do k8=singles_beta_csc_idx(kcol),singles_beta_csc_idx(kcol+1)-1
|
||||
n_singles_b = n_singles_b+1
|
||||
singles_b(n_singles_b) = singles_beta_csc(k8)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
kcol_prev = kcol
|
||||
|
||||
! -> Here, tmp_det is determinant k_a
|
||||
|
||||
! Loop over singly excited beta columns
|
||||
! -------------------------------------
|
||||
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do i=1,n_singles_b
|
||||
lcol = singles_b(i)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
|
||||
! tmp_det2 is a single excitation of tmp_det in the beta spin
|
||||
! the alpha part is not defined yet
|
||||
|
||||
!---
|
||||
! if (compute_singles) then
|
||||
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
ASSERT (l_a <= N_det)
|
||||
! rows : | 1 2 3 4 | 1 3 4 6 | .... | 1 2 4 5 |
|
||||
! cols : | 1 1 1 1 | 2 2 2 2 | .... | 8 8 8 8 |
|
||||
! index : | 1 2 3 4 | 5 6 7 8 | .... | 58 59 60 61 |
|
||||
! ^ ^
|
||||
! | |
|
||||
! l_a N_det
|
||||
! l_a is the index in the big vector os size Ndet of the position of the first element of column lcol
|
||||
|
||||
! Below we identify all the determinants with the same beta part
|
||||
|
||||
!DIR$ UNROLL(8)
|
||||
!DIR$ LOOP COUNT avg(50000)
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
|
||||
|
||||
ASSERT (l_a <= N_det)
|
||||
idx(j) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
j = j-1
|
||||
|
||||
! Get all single excitations from tmp_det(1,1) to buffer(1,?)
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
|
||||
! Loop over alpha singles
|
||||
! -----------------------
|
||||
|
||||
double precision :: umax
|
||||
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do k = 1,n_singles_a,block_size
|
||||
umax = 0.d0
|
||||
! Prefetch u_t(:,l_a)
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (k+kk > n_singles_a) exit
|
||||
l_a = singles_a(k+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (k+kk > n_singles_a) exit
|
||||
l_a = singles_a(k+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
utl(:,kk+1) = u_t(:,l_a)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
if (k+kk > n_singles_a) exit
|
||||
l_a = singles_a(k+kk)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
! call i_H_j( tmp_det, tmp_det2, $N_int, hij) ! double alpha-beta
|
||||
if(do_right)then
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
|
||||
else
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
|
||||
endif
|
||||
call get_s2(tmp_det,tmp_det2,$N_int,sij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
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)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO SCHEDULE(guided,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
|
||||
! Single and double alpha excitations
|
||||
! ===================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! ----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||
|
||||
! Loop inside the beta column to gather all the connected alphas
|
||||
lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
|
||||
!DIR$ LOOP COUNT avg(200000)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) ! Hot spot
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
!DIR$ LOOP COUNT avg(1000)
|
||||
do i=1,n_singles_a,block_size
|
||||
umax = 0.d0
|
||||
! Prefetch u_t(:,l_a)
|
||||
if (u_is_sparse) then
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do l=1,N_st
|
||||
utl(l,kk+1) = u_t(l,l_a)
|
||||
umax = max(umax, dabs(utl(l,kk+1)))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
ASSERT (l_a <= N_det)
|
||||
utl(:,kk+1) = u_t(:,l_a)
|
||||
enddo
|
||||
umax = 1.d0
|
||||
endif
|
||||
if (umax < 1.d-20) cycle
|
||||
|
||||
do kk=0,block_size-1
|
||||
if (i+kk > n_singles_a) exit
|
||||
l_a = singles_a(i+kk)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
! call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij)
|
||||
if(do_right)then
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij)
|
||||
else
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(tmp_det2,tmp_det,$N_int,hij)
|
||||
endif
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||