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separated psi_coef_min/max from abs_psi_coef_min/max

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This commit is contained in:
Kevin Gasperich 2020-02-24 13:38:49 -06:00
parent 315ad54dc7
commit 953cf04616
3 changed files with 39 additions and 48 deletions
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56
src/determinants/determinants.irp.f
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@ -424,24 +424,46 @@ end
BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ] BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ]
&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ] implicit none
&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ] BEGIN_DOC
implicit none ! Max and min values of the coefficients
BEGIN_DOC END_DOC
! Max and min values of the coefficients integer :: i
END_DOC if (is_complex) then
integer :: i print*,irp_here,' not implemented for complex'
do i=1,N_states stop -1
psi_coef_min(i) = minval(psi_coef(:,i)) endif
psi_coef_max(i) = maxval(psi_coef(:,i)) do i=1,N_states
abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) ) psi_coef_min(i) = minval(psi_coef(:,i))
abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) ) psi_coef_max(i) = maxval(psi_coef(:,i))
call write_double(6,psi_coef_max(i), 'Max coef') call write_double(6,psi_coef_max(i), 'Max coef')
call write_double(6,psi_coef_min(i), 'Min coef') call write_double(6,psi_coef_min(i), 'Min coef')
call write_double(6,abs_psi_coef_max(i), 'Max abs coef') enddo
call write_double(6,abs_psi_coef_min(i), 'Min abs coef') END_PROVIDER
enddo
BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
implicit none
BEGIN_DOC
! Max and min magnitudes of the coefficients
END_DOC
integer :: i
if (is_complex) then
do i=1,N_states
abs_psi_coef_min(i) = minval( cdabs(psi_coef_complex(:,i)) )
abs_psi_coef_max(i) = maxval( cdabs(psi_coef_complex(:,i)) )
call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
enddo
else
do i=1,N_states
abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
enddo
endif
END_PROVIDER END_PROVIDER

24
src/determinants/determinants_complex.irp.f
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@ -180,30 +180,6 @@ subroutine sort_dets_by_det_search_key_complex(Ndet, det_in, coef_in, sze, det_o
end end
! TODO:complex? only keep abs max/min? real max/min?
! BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ]
!&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
!&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
!&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
! implicit none
! BEGIN_DOC
! ! Max and min values of the coefficients
! END_DOC
! integer :: i
! do i=1,N_states
! psi_coef_min(i) = minval(psi_coef(:,i))
! psi_coef_max(i) = maxval(psi_coef(:,i))
! abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
! abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
! call write_double(6,psi_coef_max(i), 'Max coef')
! call write_double(6,psi_coef_min(i), 'Min coef')
! call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
! call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
! enddo
!
!END_PROVIDER
!==============================================================================! !==============================================================================!
! ! ! !
! Read/write routines ! ! Read/write routines !

7
src/utils_complex/qp2-pbc-diff.txt
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@ -14,13 +14,6 @@ determinants:
(done) determinants_bitmasks.irp.f (done) determinants_bitmasks.irp.f
(****) determinants{_complex}.irp.f (****) determinants{_complex}.irp.f
mostly done mostly done
could separate/combine some providers instead of copying
for psi_{det,coef}_sorted:
use same linked provider for psi_average_norm_contrib_sorted
psi_det_sorted_order
psi_det_sorted
different providers for psi_coef{,_complex}_sorted
need to figure out {,abs_}psi_coef_{min,max}
need to modify ocaml for psi_coef_complex_qp_edit? need to modify ocaml for psi_coef_complex_qp_edit?
save_wavefunction_specified? qp_edit save? (wrong for real?) save_wavefunction_specified? qp_edit save? (wrong for real?)
(done) energy.irp.f (done) energy.irp.f