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Fixed and verfied bug in n_CSF for Benzene singlet. #158
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@ -1,3 +1,9 @@
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real*8 function lgamma(x)
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implicit none
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real*8, intent(in) :: x
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lgamma = log(abs(gamma(x)))
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end function lgamma
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BEGIN_PROVIDER [ integer, NSOMOMax]
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer*8, NMO]
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@ -22,28 +28,67 @@
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integer NSOMO
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integer NSOMO
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integer dimcsfpercfg
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integer dimcsfpercfg
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integer detDimperBF
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integer detDimperBF
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real*8 :: coeff
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real*8 :: coeff, binom1, binom2
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integer MS
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integer MS
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integer ncfgpersomo
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integer ncfgpersomo
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real*8, external :: lgamma
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detDimperBF = 0
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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MS = elec_alpha_num-elec_beta_num
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! number of cfgs = number of dets for 0 somos
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! number of cfgs = number of dets for 0 somos
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n_CSF = 0
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n_CSF = 0
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ncfgprev = cfg_seniority_index(0)
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ncfgprev = cfg_seniority_index(0)
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ncfgpersomo = ncfgprev
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do i = 1, elec_num
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print *,"i=",i," Ncfg= ",cfg_seniority_index(i)
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enddo
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do i = iand(MS,1), NSOMOMax-2,2
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do i = iand(MS,1), NSOMOMax-2,2
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if(cfg_seniority_index(i) .EQ. -1) then
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cycle
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endif
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if(cfg_seniority_index(i+2) .EQ. -1) then
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if(cfg_seniority_index(i+2) .EQ. -1) then
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ncfgpersomo = N_configuration + 1
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ncfgpersomo = N_configuration + 1
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else
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else
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if(cfg_seniority_index(i+2) > ncfgpersomo) then
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ncfgpersomo = cfg_seniority_index(i+2)
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ncfgpersomo = cfg_seniority_index(i+2)
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else
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k = 0
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do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
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k = k + 2
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ncfgpersomo = cfg_seniority_index(i+2+k)
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enddo
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endif
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endif
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endif
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ncfg = ncfgpersomo - ncfgprev
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ncfg = ncfgpersomo - ncfgprev
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if(iand(MS,1) .EQ. 0) then
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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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!dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
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binom1 = dexp(lgamma(1.0d0*(i+1)) &
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- lgamma(1.0d0*((i/2)+1)) &
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- lgamma(1.0d0*(i-((i/2))+1)));
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binom2 = dexp(lgamma(1.0d0*(i+1)) &
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- lgamma(1.0d0*(((i/2)+1)+1)) &
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- lgamma(1.0d0*(i-((i/2)+1)+1)));
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dimcsfpercfg = max(1,nint(binom1 - binom2))
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else
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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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!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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binom1 = dexp(lgamma(1.0d0*(i+1)) &
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- lgamma(1.0d0*(((i+1)/2)+1)) &
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- lgamma(1.0d0*(i-(((i+1)/2))+1)));
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binom2 = dexp(lgamma(1.0d0*(i+1)) &
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- lgamma(1.0d0*((((i+3)/2)+1)+1)) &
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- lgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
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dimcsfpercfg = max(1,nint(binom1 - binom2))
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endif
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endif
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n_CSF += ncfg * dimcsfpercfg
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n_CSF += ncfg * dimcsfpercfg
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print *,"i=",i," ncfg= ", ncfg, " dims=", dimcsfpercfg, " n_csf=", n_CSF, ncfgpersomo, ncfgprev
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if(cfg_seniority_index(i+2) > ncfgprev) then
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ncfgprev = cfg_seniority_index(i+2)
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ncfgprev = cfg_seniority_index(i+2)
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else
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k = 0
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do while(cfg_seniority_index(i+2+k) < ncfgprev)
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k = k + 2
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ncfgprev = cfg_seniority_index(i+2+k)
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enddo
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endif
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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