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https://github.com/LCPQ/quantum_package
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Added Davidson threshold in EZFIO
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@ -40,6 +40,12 @@ doc: Force the wave function to be an eigenfunction of S^2
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: False
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default: False
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[threshold_davidson]
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type: Threshold
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doc: Thresholds of Davidson's algorithm
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interface: ezfio,provider,ocaml
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default: 1.e-8
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[threshold_generators]
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[threshold_generators]
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type: Threshold
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type: Threshold
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doc: Thresholds on generators (fraction of the norm)
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doc: Thresholds on generators (fraction of the norm)
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@ -592,13 +592,11 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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end
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end
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BEGIN_PROVIDER [ character(64), davidson_criterion ]
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BEGIN_PROVIDER [ character(64), davidson_criterion ]
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&BEGIN_PROVIDER [ double precision, davidson_threshold ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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END_DOC
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END_DOC
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davidson_criterion = 'residual'
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davidson_criterion = 'residual'
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davidson_threshold = 1.d-10
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END_PROVIDER
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END_PROVIDER
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subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
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subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
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@ -621,20 +619,20 @@ subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged
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E = energy - energy_old
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E = energy - energy_old
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energy_old = energy
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energy_old = energy
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if (davidson_criterion == 'energy') then
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if (davidson_criterion == 'energy') then
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converged = dabs(maxval(E(1:N_st))) < davidson_threshold
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converged = dabs(maxval(E(1:N_st))) < threshold_davidson
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else if (davidson_criterion == 'residual') then
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else if (davidson_criterion == 'residual') then
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converged = dabs(maxval(residual(1:N_st))) < davidson_threshold
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converged = dabs(maxval(residual(1:N_st))) < threshold_davidson
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else if (davidson_criterion == 'both') then
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else if (davidson_criterion == 'both') then
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converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) &
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converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) &
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< davidson_threshold
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< threshold_davidson
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else if (davidson_criterion == 'wall_time') then
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else if (davidson_criterion == 'wall_time') then
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call wall_time(time)
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call wall_time(time)
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converged = time - wall > davidson_threshold
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converged = time - wall > threshold_davidson
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else if (davidson_criterion == 'cpu_time') then
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else if (davidson_criterion == 'cpu_time') then
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call cpu_time(time)
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call cpu_time(time)
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converged = time - cpu > davidson_threshold
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converged = time - cpu > threshold_davidson
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else if (davidson_criterion == 'iterations') then
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else if (davidson_criterion == 'iterations') then
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converged = iterations >= int(davidson_threshold)
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converged = iterations >= int(threshold_davidson)
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endif
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endif
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converged = converged.or.abort_here
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converged = converged.or.abort_here
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end
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end
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@ -122,15 +122,13 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
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double precision :: davidson_threshold_bis
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double precision :: davidson_threshold_bis
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!PROVIDE davidson_threshold
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s2 = 0.d0
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s2 = 0.d0
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davidson_threshold_bis = davidson_threshold
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davidson_threshold_bis = threshold_davidson
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call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
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call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
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!$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
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!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,sorted,sort_idx,version)&
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!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,threshold_davidson,shortcut,sorted,sort_idx,version)&
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!$OMP REDUCTION(+:s2)
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!$OMP REDUCTION(+:s2)
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO SCHEDULE(dynamic)
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@ -162,7 +160,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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org_j = sort_idx(j)
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org_j = sort_idx(j)
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if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
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if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
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> davidson_threshold ) then
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> threshold_davidson ) then
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call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
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call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
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s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
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s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
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endif
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endif
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@ -179,7 +177,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
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!$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
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!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,sorted,sort_idx,version)&
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!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,threshold_davidson,shortcut,sorted,sort_idx,version)&
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!$OMP REDUCTION(+:s2)
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!$OMP REDUCTION(+:s2)
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO SCHEDULE(dynamic)
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@ -195,7 +193,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
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org_j = sort_idx(j)
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org_j = sort_idx(j)
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if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
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if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
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> davidson_threshold ) then
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> threshold_davidson ) then
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call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
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call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
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s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
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s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
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endif
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endif
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@ -1256,7 +1256,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold,sorted_i)&
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold,sorted_i)&
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!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,sorted,shortcut,sort_idx,version)
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!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
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allocate(vt(n))
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allocate(vt(n))
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Vt = 0.d0
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Vt = 0.d0
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@ -1273,7 +1273,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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do i=shortcut(sh),shortcut(sh+1)-1
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do i=shortcut(sh),shortcut(sh+1)-1
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org_i = sort_idx(i)
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org_i = sort_idx(i)
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local_threshold = davidson_threshold - dabs(u_0(org_i))
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local_threshold = threshold_davidson - dabs(u_0(org_i))
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if(sh==sh2) then
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if(sh==sh2) then
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endi = i-1
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endi = i-1
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else
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else
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@ -1315,14 +1315,14 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold)&
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold)&
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!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,sorted,shortcut,sort_idx,version)
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!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
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allocate(vt(n))
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allocate(vt(n))
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Vt = 0.d0
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Vt = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0)
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do sh=1,shortcut(0)
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do i=shortcut(sh),shortcut(sh+1)-1
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do i=shortcut(sh),shortcut(sh+1)-1
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local_threshold = davidson_threshold - dabs(u_0(org_i))
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local_threshold = threshold_davidson - dabs(u_0(org_i))
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org_i = sort_idx(i)
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org_i = sort_idx(i)
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do j=shortcut(sh),i-1
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do j=shortcut(sh),i-1
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org_j = sort_idx(j)
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org_j = sort_idx(j)
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