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Added Davidson threshold in EZFIO

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This commit is contained in:
Anthony Scemama 2015-11-17 00:16:15 +01:00
parent b3d0c06209
commit 4679023df9
4 changed files with 22 additions and 20 deletions
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6
src/Determinants/EZFIO.cfg
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@ -40,6 +40,12 @@ doc: Force the wave function to be an eigenfunction of S^2
interface: ezfio,provider,ocaml
default: False
[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-8
[threshold_generators]
type: Threshold
doc: Thresholds on generators (fraction of the norm)

16
src/Determinants/davidson.irp.f
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@ -591,14 +591,12 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
abort_here = abort_all
end
BEGIN_PROVIDER [ character(64), davidson_criterion ]
&BEGIN_PROVIDER [ double precision, davidson_threshold ]
BEGIN_PROVIDER [ character(64), davidson_criterion ]
implicit none
BEGIN_DOC
! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
END_DOC
davidson_criterion = 'residual'
davidson_threshold = 1.d-10
END_PROVIDER
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
@ -621,20 +619,20 @@ subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged
E = energy - energy_old
energy_old = energy
if (davidson_criterion == 'energy') then
converged = dabs(maxval(E(1:N_st))) < davidson_threshold
converged = dabs(maxval(E(1:N_st))) < threshold_davidson
else if (davidson_criterion == 'residual') then
converged = dabs(maxval(residual(1:N_st))) < davidson_threshold
converged = dabs(maxval(residual(1:N_st))) < threshold_davidson
else if (davidson_criterion == 'both') then
converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) &
< davidson_threshold
< threshold_davidson
else if (davidson_criterion == 'wall_time') then
call wall_time(time)
converged = time - wall > davidson_threshold
converged = time - wall > threshold_davidson
else if (davidson_criterion == 'cpu_time') then
call cpu_time(time)
converged = time - cpu > davidson_threshold
converged = time - cpu > threshold_davidson
else if (davidson_criterion == 'iterations') then
converged = iterations >= int(davidson_threshold)
converged = iterations >= int(threshold_davidson)
endif
converged = converged.or.abort_here
end

12
src/Determinants/s2.irp.f
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@ -122,15 +122,13 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
double precision :: davidson_threshold_bis
!PROVIDE davidson_threshold
s2 = 0.d0
davidson_threshold_bis = davidson_threshold
davidson_threshold_bis = threshold_davidson
call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,sorted,sort_idx,version)&
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,threshold_davidson,shortcut,sorted,sort_idx,version)&
!$OMP REDUCTION(+:s2)
!$OMP DO SCHEDULE(dynamic)
@ -162,7 +160,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
org_j = sort_idx(j)
if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
> davidson_threshold ) then
> threshold_davidson ) then
call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
endif
@ -179,7 +177,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,sorted,sort_idx,version)&
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,threshold_davidson,shortcut,sorted,sort_idx,version)&
!$OMP REDUCTION(+:s2)
!$OMP DO SCHEDULE(dynamic)
@ -195,7 +193,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
org_j = sort_idx(j)
if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
> davidson_threshold ) then
> threshold_davidson ) then
call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
endif

8
src/Determinants/slater_rules.irp.f
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@ -1256,7 +1256,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold,sorted_i)&
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,sorted,shortcut,sort_idx,version)
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
allocate(vt(n))
Vt = 0.d0
@ -1273,7 +1273,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
do i=shortcut(sh),shortcut(sh+1)-1
org_i = sort_idx(i)
local_threshold = davidson_threshold - dabs(u_0(org_i))
local_threshold = threshold_davidson - dabs(u_0(org_i))
if(sh==sh2) then
endi = i-1
else
@ -1315,14 +1315,14 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,local_threshold)&
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,sorted,shortcut,sort_idx,version)
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,threshold_davidson,sorted,shortcut,sort_idx,version)
allocate(vt(n))
Vt = 0.d0
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0)
do i=shortcut(sh),shortcut(sh+1)-1
local_threshold = davidson_threshold - dabs(u_0(org_i))
local_threshold = threshold_davidson - dabs(u_0(org_i))
org_i = sort_idx(i)
do j=shortcut(sh),i-1
org_j = sort_idx(j)