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Simplified calculation of n_CSF. #158

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vijay gopal chilkuri 2021-05-26 20:11:39 +05:30
parent 8da63eeb7d
commit 94a069c2d5
1 changed files with 15 additions and 18 deletions
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33
src/csf/sigma_vector.irp.f
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@ -28,25 +28,22 @@
detDimperBF = 0
MS = elec_alpha_num-elec_beta_num
! number of cfgs = number of dets for 0 somos
n_CSF = cfg_seniority_index(0)-1
n_CSF = 0
ncfgprev = cfg_seniority_index(0)
do i = 0-iand(MS,1)+2, NSOMOMax,2
if(cfg_seniority_index(i) .EQ. -1)then
ncfgpersomo = N_configuration + 1
else
ncfgpersomo = cfg_seniority_index(i)
endif
ncfg = ncfgpersomo - ncfgprev
!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
if (i > 2) then
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
else
dimcsfpercfg = 1
endif
n_CSF += ncfg * dimcsfpercfg
!if(cfg_seniority_index(i+2) == -1) EXIT
!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
ncfgprev = cfg_seniority_index(i)
do i = iand(MS,1), NSOMOMax-2,2
if(cfg_seniority_index(i+2) .EQ. -1) then
ncfgpersomo = N_configuration + 1
else
ncfgpersomo = cfg_seniority_index(i+2)
endif
ncfg = ncfgpersomo - ncfgprev
if(iand(MS,1) .EQ. 0) then
dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
else
dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
endif
n_CSF += ncfg * dimcsfpercfg
ncfgprev = cfg_seniority_index(i+2)
enddo
END_PROVIDER