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FIxed bug in CSF
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@ -58,3 +58,17 @@ END_PROVIDER
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! Transposed final_grid_points
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END_DOC
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integer :: i,j
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do j=1,3
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do i=1,n_points_final_grid
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final_grid_points_transp(i,j) = final_grid_points(j,i)
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enddo
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enddo
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END_PROVIDER
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@ -65,22 +65,11 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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enddo
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! Test 1
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! if(iand(MS,1) .EQ. 0) then
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! bfIcfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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! else
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! bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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! endif
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! Test 2
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! double precision :: binom1, binom2
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! double precision, external :: logabsgamma
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! binom1 = dexp(logabsgamma(1.0d0*(s+1)) &
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! - logabsgamma(1.0d0*(((s+1)/2)+1)) &
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! - logabsgamma(1.0d0*(s-(((s+1)/2))+1)));
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! binom2 = dexp(logabsgamma(1.0d0*(s+1)) &
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! - logabsgamma(1.0d0*((((s+3)/2)+1)+1)) &
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! - logabsgamma(1.0d0*(s-(((s+3)/2)+1)+1)));
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! bfIcfg = max(1,nint(binom1 - binom2))
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if(iand(MS,1) .EQ. 0) then
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bfIcfg = max(1,nint((binom(s,s/2)-binom(s,s/2+1))))
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else
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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endif
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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@ -65,23 +65,9 @@
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dimcsfpercfg = 2
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else
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if(iand(MS,1) .EQ. 0) then
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! dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*((i/2)+1)) &
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- logabsgamma(1.0d0*(i-((i/2))+1)));
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binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*(((i/2)+1)+1)) &
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- logabsgamma(1.0d0*(i-((i/2)+1)+1)));
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dimcsfpercfg = max(1,nint(binom1 - binom2))
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dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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else
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! dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*(((i+1)/2)+1)) &
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- logabsgamma(1.0d0*(i-(((i+1)/2))+1)));
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binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
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- logabsgamma(1.0d0*((((i+3)/2)+1)+1)) &
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- logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
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dimcsfpercfg = max(1,nint(binom1 - binom2))
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dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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endif
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endif
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n_CSF += ncfg * dimcsfpercfg
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@ -3,6 +3,7 @@ BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
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BEGIN_DOC
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! :c:data:`n_states` lowest eigenvalues of the |CI| matrix
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END_DOC
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PROVIDE distributed_davidson
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integer :: j
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character*(8) :: st
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@ -246,6 +247,7 @@ subroutine diagonalize_CI
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! eigenstates of the |CI| matrix.
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END_DOC
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integer :: i,j
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PROVIDE distributed_davidson
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors(i,j)
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@ -356,7 +356,8 @@ BEGIN_TEMPLATE
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if ( isize < 32) then
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call insertion_$Xsort(x,iorder,isize)
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else
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call $Xradix_sort(x,iorder,isize,-1)
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! call $Xradix_sort(x,iorder,isize,-1)
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call quick_$Xsort(x,iorder,isize)
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endif
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end subroutine $Xsort
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@ -450,7 +451,8 @@ BEGIN_TEMPLATE
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if ( isize < 32) then
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call insertion_$Xsort(x,iorder,isize)
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else
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call $Xradix_sort(x,iorder,isize,-1)
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! call $Xradix_sort(x,iorder,isize,-1)
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call quick_$Xsort(x,iorder,isize)
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endif
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end subroutine $Xsort
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