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Merge pull request #160 from v1j4y/fix_ncsf

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Fixed and verfied bug in n_CSF for Benzene singlet. #158
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Anthony Scemama 2021-06-01 02:25:02 +02:00 committed by GitHub
commit 0bdfef3947
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1 changed files with 56 additions and 11 deletions
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67
src/csf/sigma_vector.irp.f
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@ -1,9 +1,15 @@
BEGIN_PROVIDER [ integer, NSOMOMax]
&BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
&BEGIN_PROVIDER [ integer, NBFMax]
&BEGIN_PROVIDER [ integer, n_CSF]
&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
real*8 function lgamma(x)
implicit none
real*8, intent(in) :: x
lgamma = log(abs(gamma(x)))
end function lgamma
BEGIN_PROVIDER [ integer, NSOMOMax]
&BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
&BEGIN_PROVIDER [ integer, NBFMax]
&BEGIN_PROVIDER [ integer, n_CSF]
&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
implicit none
BEGIN_DOC
! Documentation for NSOMOMax
@ -22,28 +28,67 @@
integer NSOMO
integer dimcsfpercfg
integer detDimperBF
real*8 :: coeff
real*8 :: coeff, binom1, binom2
integer MS
integer ncfgpersomo
real*8, external :: lgamma
detDimperBF = 0
MS = elec_alpha_num-elec_beta_num
! number of cfgs = number of dets for 0 somos
n_CSF = 0
ncfgprev = cfg_seniority_index(0)
ncfgpersomo = ncfgprev
do i = 1, elec_num
print *,"i=",i," Ncfg= ",cfg_seniority_index(i)
enddo
do i = iand(MS,1), NSOMOMax-2,2
if(cfg_seniority_index(i) .EQ. -1) then
cycle
endif
if(cfg_seniority_index(i+2) .EQ. -1) then
ncfgpersomo = N_configuration + 1
else
ncfgpersomo = cfg_seniority_index(i+2)
if(cfg_seniority_index(i+2) > ncfgpersomo) then
ncfgpersomo = cfg_seniority_index(i+2)
else
k = 0
do while(cfg_seniority_index(i+2+k) < ncfgpersomo)
k = k + 2
ncfgpersomo = cfg_seniority_index(i+2+k)
enddo
endif
endif
ncfg = ncfgpersomo - ncfgprev
if(iand(MS,1) .EQ. 0) then
dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
!dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
binom1 = dexp(lgamma(1.0d0*(i+1)) &
- lgamma(1.0d0*((i/2)+1)) &
- lgamma(1.0d0*(i-((i/2))+1)));
binom2 = dexp(lgamma(1.0d0*(i+1)) &
- lgamma(1.0d0*(((i/2)+1)+1)) &
- lgamma(1.0d0*(i-((i/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
else
dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
binom1 = dexp(lgamma(1.0d0*(i+1)) &
- lgamma(1.0d0*(((i+1)/2)+1)) &
- lgamma(1.0d0*(i-(((i+1)/2))+1)));
binom2 = dexp(lgamma(1.0d0*(i+1)) &
- lgamma(1.0d0*((((i+3)/2)+1)+1)) &
- lgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
endif
n_CSF += ncfg * dimcsfpercfg
ncfgprev = cfg_seniority_index(i+2)
print *,"i=",i," ncfg= ", ncfg, " dims=", dimcsfpercfg, " n_csf=", n_CSF, ncfgpersomo, ncfgprev
if(cfg_seniority_index(i+2) > ncfgprev) then
ncfgprev = cfg_seniority_index(i+2)
else
k = 0
do while(cfg_seniority_index(i+2+k) < ncfgprev)
k = k + 2
ncfgprev = cfg_seniority_index(i+2+k)
enddo
endif
enddo
END_PROVIDER