mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 09:23:39 +01:00
2010 lines
69 KiB
Fortran
2010 lines
69 KiB
Fortran
real*8 function logabsgamma(x)
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implicit none
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real*8, intent(in) :: x
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logabsgamma = 1.d32 ! Avoid floating point exception
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if (x>0.d0) then
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logabsgamma = log(abs(gamma(x)))
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endif
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end function logabsgamma
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NSOMOMin]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, n_CSF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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implicit none
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BEGIN_DOC
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! Documentation for NSOMOMax
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! The maximum number of SOMOs for the current calculation.
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! required for the calculation of prototype arrays.
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END_DOC
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integer MS, ialpha
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MS = elec_alpha_num-elec_beta_num
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NSOMOMax = min(elec_num, cfg_nsomo_max + 2)
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NSOMOMin = max(0,cfg_nsomo_min-2)
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! Note that here we need NSOMOMax + 2 sizes
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ialpha = (NSOMOMax + MS)/2
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NCSFMax = max(1,nint((binom(NSOMOMax,ialpha)-binom(NSOMOMax,ialpha+1)))) ! TODO: NCSFs for MS=0 (CHECK)
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NBFMax = NCSFMax
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maxDetDimPerBF = max(1,nint((binom(NSOMOMax,ialpha))))
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NMO = n_act_orb
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integer i,j,k,l
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integer startdet,enddet
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integer ncfg,ncfgprev
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integer NSOMO
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integer dimcsfpercfg
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integer detDimperBF
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real*8 :: coeff, binom1, binom2
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integer ncfgpersomo
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real*8, external :: logabsgamma
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detDimperBF = 0
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! number of cfgs = number of dets for 0 somos
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n_CSF = cfg_seniority_index(NSOMOMin)-1
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ncfgprev = cfg_seniority_index(NSOMOMin)
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!do i = 0-iand(MS,1)+2, NSOMOMax,2
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!!print *," i=",0," dimcsf=",1," ncfg=",ncfgprev, " senor=",cfg_seniority_index(0)
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!!do i = NSOMOMin+2, NSOMOMax,2
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!! if(cfg_seniority_index(i) .EQ. -1)then
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!! ncfgpersomo = N_configuration + 1
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!! else
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!! ncfgpersomo = cfg_seniority_index(i)
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!! endif
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!!ncfg = ncfgpersomo - ncfgprev
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!!!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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!!!dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
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!!n_CSF += ncfg * dimcsfpercfg
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!!!if(cfg_seniority_index(i+2) == -1) EXIT
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!!!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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!!ncfgprev = cfg_seniority_index(i)
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!!print *," i=",i," dimcsf=",dimcsfpercfg," ncfg=",ncfg, " senor=",cfg_seniority_index(i)
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!!enddo
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!!print *," ^^^^^ N_CSF = ",n_CSF," N_CFG=",N_configuration
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n_CSF = 0
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!ncfgprev = cfg_seniority_index(0)
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!ncfgpersomo = ncfgprev
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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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! ncfgpersomo = N_configuration + 1
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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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! 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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! ncfg = ncfgpersomo - ncfgprev
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! if(i .EQ. 0 .OR. i .EQ. 1) then
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! dimcsfpercfg = 1
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! elseif( i .EQ. 3) then
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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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! else
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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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! print *," i=",i," dimcsf=",dimcsfpercfg," ncfg=",ncfg, " senor=",cfg_seniority_index(i)
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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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! 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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n_CSF = 0
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print *," -9(((((((((((((( NSOMOMin=",NSOMOMin
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ncfgprev = cfg_seniority_index(NSOMOMin) ! can be -1
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if(ncfgprev.eq.-1)then
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ncfgprev=1
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endif
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do i=NSOMOMin,NSOMOMax+2,2
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!k=0
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!do while((cfg_seniority_index(i+2+k) .eq. -1) .and. (k.le.NSOMOMax))
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! k=k+2
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!end do
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if(cfg_seniority_index(i).eq.-1)cycle
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if(cfg_seniority_index(i+2).eq.-1)then
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ncfg = N_configuration - ncfgprev + 1
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if(ncfg .eq. 0)then
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ncfg=1
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endif
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else
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ncfg = cfg_seniority_index(i+2) - ncfgprev
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endif
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if(i .EQ. 0 .OR. i .EQ. 1) then
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dimcsfpercfg = 1
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elseif( i .EQ. 3) then
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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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ialpha = (i + MS)/2
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dimcsfpercfg = max(1,nint((binom(i,ialpha)-binom(i,ialpha+1))))
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else
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ialpha = (i + MS)/2
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dimcsfpercfg = max(1,nint((binom(i,ialpha)-binom(i,ialpha+1))))
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endif
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endif
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n_CSF += ncfg*dimcsfpercfg
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print *," i=",i," dimcsf=",dimcsfpercfg," ncfg=",ncfg, " ncfgprev=",ncfgprev, " senor=",cfg_seniority_index(i)
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ncfgprev = cfg_seniority_index(i+2)
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end do
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print *," ^^^^^ N_CSF = ",n_CSF," N_CFG=",N_configuration
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END_PROVIDER
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subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Documentation for get_phase_qp_to_cfg
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!
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! This function converts from (aaaa)(bbbb)
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! notation to (ab)(ab)(ab)(ab)
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! notation.
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! The cfgCI code works in (ab)(ab)(ab)(ab)
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! notation throughout.
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END_DOC
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integer(bit_kind),intent(in) :: Ialpha(N_int)
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integer(bit_kind),intent(in) :: Ibeta(N_int)
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real*8,intent(out) :: phaseout
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integer(bit_kind) :: mask, deta(N_int), detb(N_int)
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integer :: nbetas
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integer :: count, k
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! Initliaze deta and detb
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deta = Ialpha
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detb = Ibeta
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! Find how many alpha electrons there are in all the N_ints
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integer :: Na(N_int)
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do k=1,N_int
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Na(k) = popcnt(deta(k))
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enddo
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integer :: shift, ipos, nperm
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phaseout = 1.d0
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do k=1,N_int
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do while(detb(k) /= 0_bit_kind)
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! Find the lowest beta electron and clear it
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ipos = trailz(detb(k))
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detb(k) = ibclr(detb(k),ipos)
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! Create a mask will all MOs higher than the beta electron
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mask = not(shiftl(1_bit_kind,ipos + 1) - 1_bit_kind)
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! Apply the mask to the alpha string to count how many electrons to cross
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nperm = popcnt( iand(mask, deta(k)) )
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! Count how many alpha electrons are above the beta electron in the other integers
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nperm = nperm + sum(Na(k+1:N_int))
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if (iand(nperm,1) == 1) then
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phaseout = -phaseout
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endif
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enddo
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enddo
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end subroutine get_phase_qp_to_cfg
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BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
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&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF,1)]
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&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
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&BEGIN_PROVIDER [ integer, psi_csf_to_config_data, (n_CSF)]
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use cfunctions
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implicit none
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BEGIN_DOC
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! Documentation for DetToCSFTransformationMatrix
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! Provides the matrix of transformatons for the
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! conversion between determinant to CSF basis (in BFs)
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END_DOC
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integer*8 :: Isomo, Idomo
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integer(bit_kind) :: Ialpha(N_int),Ibeta(N_int)
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integer :: rows, cols, i, j, k
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integer :: startdet, enddet, idx
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integer*8 MS, salpha
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integer ndetI
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integer :: getNSOMO
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real*8,dimension(:,:),allocatable :: tempBuffer
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real*8,dimension(:),allocatable :: tempCoeff
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real*8 :: norm_det1, phasedet
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integer :: nt
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norm_det1 = 0.d0
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MS = elec_alpha_num - elec_beta_num
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! initialization
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psi_coef_config = 0.d0
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DetToCSFTransformationMatrix(0,:,:) = 1.d0
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do i = 2-iand(MS,1), NSOMOMax,2
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Isomo = IBSET(0_8, i) - 1_8
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! rows = Ncsfs
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! cols = Ndets
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salpha = (i+MS)/2
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bfIcfg = max(1,nint((binom(i,salpha)-binom(i,salpha+1))))
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ndetI = max(1,nint((binom(i,salpha))))
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!bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
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!ndetI = max(1,nint((binom(i,(i+1)/2))))
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allocate(tempBuffer(bfIcfg,ndetI))
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call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
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DetToCSFTransformationMatrix(i,1:bfIcfg,1:ndetI) = tempBuffer(1:bfIcfg,1:ndetI)
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deallocate(tempBuffer)
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enddo
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integer s, bfIcfg
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integer countcsf
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countcsf = 0
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integer countdet
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countdet = 0
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integer istate
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istate = 1
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psi_csf_to_config_data(1) = 1
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phasedet = 1.0d0
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call omp_set_max_active_levels(1)
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!$OMP PARALLEL
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!$OMP MASTER
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do i = 1,N_configuration
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startdet = psi_configuration_to_psi_det(1,i)
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enddet = psi_configuration_to_psi_det(2,i)
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ndetI = enddet-startdet+1
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allocate(tempCoeff(ndetI))
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countdet = 1
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do j = startdet, enddet
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idx = psi_configuration_to_psi_det_data(j)
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Ialpha(:) = psi_det(:,1,idx)
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Ibeta(:) = psi_det(:,2,idx)
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call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
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tempCoeff(countdet) = psi_coef(idx, istate)*phasedet
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norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
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countdet += 1
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enddo
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!print *,"dimcoef=",bfIcfg,norm_det1
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!call printMatrix(tempCoeff,ndetI,1)
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s = 0
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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salpha = (s+MS)/2
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bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
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!bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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allocate(tempBuffer(bfIcfg,ndetI))
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tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
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call dgemm('N','N', bfIcfg, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_config(countcsf+1,1), size(psi_coef_config,1))
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!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf), 1)
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deallocate(tempCoeff)
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deallocate(tempBuffer)
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psi_config_data(i,1) = countcsf + 1
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do k=1,bfIcfg
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psi_csf_to_config_data(countcsf+k) = i
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enddo
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countcsf += bfIcfg
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psi_config_data(i,2) = countcsf
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enddo
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!$OMP END MASTER
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!$OMP END PARALLEL
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call omp_set_max_active_levels(4)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (NSOMOMin:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
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&BEGIN_PROVIDER [ integer, rowsmax]
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&BEGIN_PROVIDER [ integer, colsmax]
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use cfunctions
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implicit none
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BEGIN_DOC
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! Documentation for AIJpqMatrixList
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! The prototype matrix containing the <I|E_{pq}|J>
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! matrices for each I,J somo pair and orb ids.
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END_DOC
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integer i,j,k,l
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integer*8 Isomo, Jsomo, tmpsomo
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Isomo = 0
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Jsomo = 0
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integer rows, cols, nsomoi, nsomoj
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rows = -1
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cols = -1
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integer*8 MS
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MS = elec_alpha_num-elec_beta_num
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nsomomin = elec_alpha_num-elec_beta_num
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rowsmax = 0
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colsmax = 0
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print *,"NSOMOMax = ",NSOMOMax
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print *,"NSOMOMin = ",NSOMOMin
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!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
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! Type
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! 1. SOMO -> SOMO
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!print *,"Doing SOMO->SOMO"
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AIJpqMatrixDimsList(NSOMOMin,1,1,1,1) = 1
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AIJpqMatrixDimsList(NSOMOMin,1,1,1,2) = 1
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i-2,i-2, 2
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Jsomo = ISHFT(1_8,j)-1
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if(j .GT. NSOMOMax .OR. j .LT. 0) then
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cycle
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end if
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do k = 1,i
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do l = 1,i
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! Define Jsomo
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if(k.NE.l)then
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Jsomo = IBCLR(Isomo, k-1)
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Jsomo = IBCLR(Jsomo, l-1)
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nsomoi = i
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nsomoj = j
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else
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Isomo = ISHFT(1_8,i)-1
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Jsomo = ISHFT(1_8,i)-1
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nsomoi = i
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nsomoj = i
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endif
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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rows, &
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cols)
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!print *, "SOMO->SOMO \t",i,j,k,l,">",Isomo,Jsomo,">",rows, cols
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if(rowsmax .LT. rows) then
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rowsmax = rows
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end if
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if(colsmax .LT. cols) then
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colsmax = cols
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end if
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! i -> j
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AIJpqMatrixDimsList(nsomoi,1,k,l,1) = rows
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AIJpqMatrixDimsList(nsomoi,1,k,l,2) = cols
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end do
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end do
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end do
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end do
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! Type
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! 2. DOMO -> VMO
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!print *,"Doing DOMO->VMO"
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AIJpqMatrixDimsList(NSOMOMin,2,1,1,1) = 1
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AIJpqMatrixDimsList(NSOMOMin,2,1,1,2) = 1
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do i = NSOMOMin, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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tmpsomo = ISHFT(1_8,i+2)-1
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do j = i+2,i+2, 2
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Jsomo = ISHFT(1_8,j)-1
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if(j .GT. NSOMOMax .OR. j .LT. 0) then
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cycle
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end if
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do k = 1,j
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do l = 1,j
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if(k .NE. l) then
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Isomo = IBCLR(tmpsomo,k-1)
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Isomo = IBCLR(Isomo,l-1)
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! Define Jsomo
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Jsomo = ISHFT(1_8,j)-1;
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nsomoi = i
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nsomoj = j
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else
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Isomo = ISHFT(1_8,j)-1
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Isomo = IBCLR(Isomo,1-1)
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Isomo = IBCLR(Isomo,j-1)
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Jsomo = ISHFT(1_8,j)-1
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Isomo = ISHFT(1_8,j)-1
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nsomoi = j
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nsomoj = j
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endif
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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rows, &
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cols)
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!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
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if(rowsmax .LT. rows) then
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rowsmax = rows
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end if
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if(colsmax .LT. cols) then
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colsmax = cols
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end if
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! i -> j
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AIJpqMatrixDimsList(nsomoi,2,k,l,1) = rows
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AIJpqMatrixDimsList(nsomoi,2,k,l,2) = cols
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end do
|
|
end do
|
|
end do
|
|
end do
|
|
! Type
|
|
! 3. SOMO -> VMO
|
|
!print *,"Doing SOMO->VMO"
|
|
AIJpqMatrixDimsList(NSOMOMin,3,1,1,1) = 1
|
|
AIJpqMatrixDimsList(NSOMOMin,3,1,1,2) = 1
|
|
do i = NSOMOMin, NSOMOMax, 2
|
|
Isomo = ISHFT(1_8,i)-1
|
|
do j = i,i, 2
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
|
cycle
|
|
end if
|
|
do k = 1,i+1
|
|
do l = 1,i+1
|
|
if(k .NE. l) then
|
|
Isomo = ISHFT(1_8,i+1)-1
|
|
Isomo = IBCLR(Isomo,l-1)
|
|
Jsomo = ISHFT(1_8,j+1)-1
|
|
Jsomo = IBCLR(Jsomo,k-1)
|
|
else
|
|
Isomo = ISHFT(1_8,i)-1
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
endif
|
|
call getApqIJMatrixDims(Isomo, &
|
|
Jsomo, &
|
|
MS, &
|
|
rows, &
|
|
cols)
|
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
|
if(rowsmax .LT. rows) then
|
|
rowsmax = rows
|
|
end if
|
|
if(colsmax .LT. cols) then
|
|
colsmax = cols
|
|
end if
|
|
! i -> j
|
|
AIJpqMatrixDimsList(i,3,k,l,1) = rows
|
|
AIJpqMatrixDimsList(i,3,k,l,2) = cols
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
! Type
|
|
! 4. DOMO -> SOMO
|
|
!print *,"Doing DOMO->SOMO"
|
|
AIJpqMatrixDimsList(NSOMOMin,4,1,1,1) = 1
|
|
AIJpqMatrixDimsList(NSOMOMin,4,1,1,2) = 1
|
|
do i = NSOMOMin, NSOMOMax, 2
|
|
do j = i,i, 2
|
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
|
cycle
|
|
end if
|
|
do k = 1,i+1
|
|
do l = 1,i+1
|
|
if(k .NE. l) then
|
|
Isomo = ISHFT(1_8,i+1)-1
|
|
Isomo = IBCLR(Isomo,k-1)
|
|
Jsomo = ISHFT(1_8,j+1)-1
|
|
Jsomo = IBCLR(Jsomo,l-1)
|
|
else
|
|
Isomo = ISHFT(1_8,i)-1
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
endif
|
|
call getApqIJMatrixDims(Isomo, &
|
|
Jsomo, &
|
|
MS, &
|
|
rows, &
|
|
cols)
|
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
|
if(rowsmax .LT. rows) then
|
|
rowsmax = rows
|
|
end if
|
|
if(colsmax .LT. cols) then
|
|
colsmax = cols
|
|
end if
|
|
! i -> j
|
|
AIJpqMatrixDimsList(i,4,k,l,1) = rows
|
|
AIJpqMatrixDimsList(i,4,k,l,2) = cols
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
print *,"Rowsmax=",rowsmax," Colsmax=",colsmax
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ real*8, AIJpqContainer, (NBFMax,NBFmax,NSOMOMax+1,NSOMOMax+1,4,NSOMOMin:NSOMOMax)]
|
|
use cfunctions
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Documentation for AIJpqMatrixList
|
|
! The prototype matrix containing the <I|E_{pq}|J>
|
|
! matrices for each I,J somo pair and orb ids.
|
|
!
|
|
! Due to the different types of excitations which
|
|
! include DOMOs and VMOs two prototype DOMOs and two
|
|
! prototype VMOs are needed. Therefore
|
|
! the 4th and 5th dimensions are NSOMOMax+4 and NSOMOMax+4
|
|
! respectively.
|
|
!
|
|
! The type of excitations are ordered as follows:
|
|
! Type 1 - SOMO -> SOMO
|
|
! Type 2 - DOMO -> VMO
|
|
! Type 3 - SOMO -> VMO
|
|
! Type 4 - DOMO -> SOMO
|
|
END_DOC
|
|
integer i,j,k,l, orbp, orbq, ri, ci
|
|
orbp = 0
|
|
orbq = 0
|
|
integer*8 Isomo, Jsomo, tmpsomo
|
|
Isomo = 0
|
|
Jsomo = 0
|
|
integer rows, cols, nsomoi, nsomoj
|
|
rows = -1
|
|
cols = -1
|
|
integer*8 MS
|
|
MS = 0
|
|
real*8,dimension(:,:),allocatable :: meMatrix
|
|
integer maxdim
|
|
|
|
! Type
|
|
! 1. SOMO -> SOMO
|
|
AIJpqContainer = 0.d0
|
|
AIJpqContainer(1,1,1,1,1,NSOMOMin) = 1.0d0
|
|
integer :: rows_old, cols_old
|
|
rows_old = -1
|
|
cols_old = -1
|
|
allocate(meMatrix(1,1))
|
|
do i = NSOMOMin+2, NSOMOMax, 2
|
|
Isomo = ISHFT(1_8,i)-1
|
|
j=i-2
|
|
if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
|
|
nsomoi = i
|
|
do k = 1,i
|
|
orbp = k
|
|
do l = 1,i
|
|
|
|
! Define Jsomo
|
|
if(k .NE. l) then
|
|
Jsomo = IBCLR(Isomo, k-1)
|
|
Jsomo = IBCLR(Jsomo, l-1)
|
|
nsomoj = j
|
|
else
|
|
Isomo = ISHFT(1_8,i)-1
|
|
Jsomo = ISHFT(1_8,i)-1
|
|
nsomoj = i
|
|
endif
|
|
|
|
call getApqIJMatrixDims(Isomo, &
|
|
Jsomo, &
|
|
MS, &
|
|
rows, &
|
|
cols)
|
|
|
|
orbq = l
|
|
if ((rows /= rows_old).or.(cols /= cols_old)) then
|
|
deallocate(meMatrix)
|
|
allocate(meMatrix(rows,cols))
|
|
rows_old = rows
|
|
cols_old = cols
|
|
endif
|
|
meMatrix = 0.0d0
|
|
! fill matrix
|
|
call getApqIJMatrixDriver(Isomo, &
|
|
Jsomo, &
|
|
orbp, &
|
|
orbq, &
|
|
MS, &
|
|
NMO, &
|
|
meMatrix, &
|
|
rows, &
|
|
cols)
|
|
! i -> j
|
|
do ri = 1,rows
|
|
do ci = 1,cols
|
|
AIJpqContainer(ri,ci,k,l,1,nsomoi) = meMatrix(ri, ci)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
deallocate(meMatrix)
|
|
|
|
! Type
|
|
! 2. DOMO -> VMO
|
|
!print *,"Doing DOMO -> VMO"
|
|
!AIJpqContainer(NSOMOMin,2,1,1,1,1) = 1.0d0
|
|
AIJpqContainer(1,1,1,1,2,NSOMOMin) = 1.0d0
|
|
do i = NSOMOMin, NSOMOMax, 2
|
|
Isomo = ISHFT(1_8,i)-1
|
|
tmpsomo = ISHFT(1_8,i+2)-1
|
|
do j = i+2,i+2, 2
|
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
do k = 1,j
|
|
do l = 1,j
|
|
if(k .NE. l) then
|
|
Isomo = IBCLR(tmpsomo,k-1)
|
|
Isomo = IBCLR(Isomo,l-1)
|
|
! Define Jsomo
|
|
Jsomo = ISHFT(1_8,j)-1;
|
|
nsomoi = i
|
|
nsomoj = j
|
|
else
|
|
Isomo = ISHFT(1_8,j)-1
|
|
Isomo = IBCLR(Isomo,1-1)
|
|
Isomo = IBCLR(Isomo,j-1)
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
Isomo = ISHFT(1_8,j)-1
|
|
nsomoi = j
|
|
nsomoj = j
|
|
endif
|
|
|
|
!print *,"k,l=",k,l
|
|
!call debug_spindet(Jsomo,1)
|
|
!call debug_spindet(Isomo,1)
|
|
|
|
!AIJpqContainer(nsomoi,2,k,l,:,:) = 0.0d0
|
|
AIJpqContainer(:,:,k,l,2,nsomoi) = 0.0d0
|
|
call getApqIJMatrixDims(Isomo, &
|
|
Jsomo, &
|
|
MS, &
|
|
rows, &
|
|
cols)
|
|
|
|
orbp = k
|
|
orbq = l
|
|
allocate(meMatrix(rows,cols))
|
|
meMatrix = 0.0d0
|
|
! fill matrix
|
|
call getApqIJMatrixDriver(Isomo, &
|
|
Jsomo, &
|
|
orbp, &
|
|
orbq, &
|
|
MS, &
|
|
NMO, &
|
|
meMatrix, &
|
|
rows, &
|
|
cols)
|
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
|
!call printMatrix(meMatrix,rows,cols)
|
|
! i -> j
|
|
do ri = 1,rows
|
|
do ci = 1,cols
|
|
!AIJpqContainer(nsomoi,2,k,l,ri,ci) = meMatrix(ri, ci)
|
|
AIJpqContainer(ri,ci,k,l,2,nsomoi) = meMatrix(ri, ci)
|
|
end do
|
|
end do
|
|
deallocate(meMatrix)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
! Type
|
|
! 3. SOMO -> VMO
|
|
!print *,"Doing SOMO -> VMO"
|
|
!AIJpqContainer(NSOMOMin,3,1,1,1,1) = 1.0d0
|
|
AIJpqContainer(1,1,1,1,3,NSOMOMin) = 1.0d0
|
|
do i = NSOMOMin, NSOMOMax, 2
|
|
Isomo = ISHFT(1_8,i)-1
|
|
do j = i,i, 2
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
|
do k = 1,i+1
|
|
do l = 1,i+1
|
|
if(k .NE. l) then
|
|
Isomo = ISHFT(1_8,i+1)-1
|
|
Isomo = IBCLR(Isomo,l-1)
|
|
Jsomo = ISHFT(1_8,j+1)-1
|
|
Jsomo = IBCLR(Jsomo,k-1)
|
|
else
|
|
Isomo = ISHFT(1_8,i)-1
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
endif
|
|
|
|
!print *,"k,l=",k,l
|
|
!call debug_spindet(Jsomo,1)
|
|
!call debug_spindet(Isomo,1)
|
|
|
|
!AIJpqContainer(i,3,k,l,:,:) = 0.0d0
|
|
AIJpqContainer(:,:,k,l,3,i) = 0.0d0
|
|
call getApqIJMatrixDims(Isomo, &
|
|
Jsomo, &
|
|
MS, &
|
|
rows, &
|
|
cols)
|
|
|
|
orbp = k
|
|
orbq = l
|
|
allocate(meMatrix(rows,cols))
|
|
meMatrix = 0.0d0
|
|
! fill matrix
|
|
call getApqIJMatrixDriver(Isomo, &
|
|
Jsomo, &
|
|
orbp, &
|
|
orbq, &
|
|
MS, &
|
|
NMO, &
|
|
meMatrix, &
|
|
rows, &
|
|
cols)
|
|
!call printMatrix(meMatrix,rows,cols)
|
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
|
! i -> j
|
|
do ri = 1,rows
|
|
do ci = 1,cols
|
|
!AIJpqContainer(i,3,k,l,ri,ci) = meMatrix(ri, ci)
|
|
AIJpqContainer(ri,ci,k,l,3,i) = meMatrix(ri, ci)
|
|
end do
|
|
end do
|
|
deallocate(meMatrix)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
! Type
|
|
! 4. DOMO -> SOMO
|
|
!print *,"Doing DOMO -> SOMO"
|
|
!AIJpqContainer(NSOMOMin,4,1,1,1,1) = 1.0d0
|
|
AIJpqContainer(1,1,1,1,4,NSOMOMin) = 1.0d0
|
|
do i = NSOMOMin+2, NSOMOMax, 2
|
|
Isomo = ISHFT(1_8,i)-1
|
|
do j = i,i, 2
|
|
Jsomo = ISHFT(1_8,i)-1
|
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
|
do k = 1,i+1
|
|
do l = 1,i+1
|
|
if(k .NE. l) then
|
|
Isomo = ISHFT(1_8,i+1)-1
|
|
Isomo = IBCLR(Isomo,k-1)
|
|
Jsomo = ISHFT(1_8,j+1)-1
|
|
Jsomo = IBCLR(Jsomo,l-1)
|
|
else
|
|
Isomo = ISHFT(1_8,i)-1
|
|
Jsomo = ISHFT(1_8,j)-1
|
|
endif
|
|
|
|
!AIJpqContainer(i,4,k,l,:,:) = 0.0d0
|
|
AIJpqContainer(:,:,k,l,4,i) = 0.0d0
|
|
call getApqIJMatrixDims(Isomo, &
|
|
Jsomo, &
|
|
MS, &
|
|
rows, &
|
|
cols)
|
|
|
|
orbp = k
|
|
orbq = l
|
|
|
|
allocate(meMatrix(rows,cols))
|
|
meMatrix = 0.0d0
|
|
! fill matrix
|
|
call getApqIJMatrixDriver(Isomo, &
|
|
Jsomo, &
|
|
orbp, &
|
|
orbq, &
|
|
MS, &
|
|
NMO, &
|
|
meMatrix, &
|
|
rows, &
|
|
cols)
|
|
!call printMatrix(meMatrix,rows,cols)
|
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
|
! i -> j
|
|
do ri = 1,rows
|
|
do ci = 1,cols
|
|
!AIJpqContainer(i,4,k,l,ri,ci) = meMatrix(ri, ci)
|
|
AIJpqContainer(ri,ci,k,l,4,i) = meMatrix(ri, ci)
|
|
end do
|
|
end do
|
|
deallocate(meMatrix)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
END_PROVIDER
|
|
|
|
subroutine calculate_preconditioner_cfg(diag_energies)
|
|
implicit none
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! Documentation for calculate_preconditioner
|
|
!
|
|
! Calculates the diagonal energies of
|
|
! the configurations in psi_configuration
|
|
! returns : diag_energies :
|
|
END_DOC
|
|
integer :: i,j,k,kk,l,p,q,noccp,noccq, ii, jj
|
|
real*8,intent(out) :: diag_energies(n_CSF)
|
|
integer :: nholes
|
|
integer :: nvmos
|
|
integer :: listvmos(mo_num)
|
|
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
|
|
integer :: listholes(mo_num)
|
|
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
|
|
integer*8 :: Idomo
|
|
integer*8 :: Isomo
|
|
integer*8 :: Jdomo
|
|
integer*8 :: Jsomo
|
|
integer*8 :: diffSOMO
|
|
integer*8 :: diffDOMO
|
|
integer :: NSOMOI
|
|
integer :: NSOMOJ
|
|
integer :: ndiffSOMO
|
|
integer :: ndiffDOMO
|
|
integer :: starti, endi, cnti, cntj, rows,cols
|
|
integer :: extype,pmodel,qmodel
|
|
integer(bit_kind) :: Icfg(N_INT,2)
|
|
integer(bit_kind) :: Jcfg(N_INT,2)
|
|
integer,external :: getNSOMO
|
|
real*8, external :: mo_two_e_integral
|
|
real*8 :: hpp
|
|
real*8 :: meCC
|
|
real*8 :: ecore
|
|
real*8 :: core_act_contrib
|
|
|
|
!PROVIDE h_core_ri
|
|
PROVIDE core_fock_operator
|
|
PROVIDE h_act_ri
|
|
! initialize energies
|
|
diag_energies = 0.d0
|
|
!print *,"Core energy=",core_energy," nucler rep=",nuclear_repulsion, " n_core_orb=",n_core_orb," n_act_orb=",n_act_orb," mo_num=",mo_num
|
|
|
|
! calculate core energy
|
|
!call get_core_energy(ecore)
|
|
diag_energies = core_energy - nuclear_repulsion
|
|
|
|
! calculate the core energy
|
|
!print *,"Core 2energy=",ref_bitmask_energy
|
|
|
|
do i=1,N_configuration
|
|
|
|
Isomo = psi_configuration(1,1,i)
|
|
Idomo = psi_configuration(1,2,i)
|
|
Icfg(1,1) = psi_configuration(1,1,i)
|
|
Icfg(1,2) = psi_configuration(1,2,i)
|
|
NSOMOI = getNSOMO(psi_configuration(:,:,i))
|
|
|
|
starti = psi_config_data(i,1)
|
|
endi = psi_config_data(i,2)
|
|
|
|
core_act_contrib = 0.0d0
|
|
|
|
! find out all pq holes possible
|
|
nholes = 0
|
|
! holes in SOMO
|
|
!do k = 1,mo_num
|
|
do kk = 1,n_act_orb
|
|
k = list_act(kk)
|
|
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = k
|
|
holetype(nholes) = 1
|
|
endif
|
|
enddo
|
|
! holes in DOMO
|
|
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
|
!do k = 1+n_core_inact_orb,n_core_orb+n_core_inact_act_orb
|
|
!do k = 1,mo_num
|
|
do kk = 1,n_act_orb
|
|
k = list_act(kk)
|
|
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = k
|
|
holetype(nholes) = 2
|
|
endif
|
|
enddo
|
|
|
|
! find vmos
|
|
listvmos = -1
|
|
vmotype = -1
|
|
nvmos = 0
|
|
!do k = n_core_orb+1,n_core_orb + n_act_orb
|
|
!do k = 1,mo_num
|
|
do kk = 1,n_act_orb
|
|
k = list_act(kk)
|
|
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
|
|
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
|
|
nvmos += 1
|
|
listvmos(nvmos) = k
|
|
vmotype(nvmos) = 0
|
|
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
|
|
nvmos += 1
|
|
listvmos(nvmos) = k
|
|
vmotype(nvmos) = 1
|
|
end if
|
|
enddo
|
|
!print *,"I=",i
|
|
!call debug_spindet(psi_configuration(1,1,i),N_int)
|
|
!call debug_spindet(psi_configuration(1,2,i),N_int)
|
|
|
|
do k=1,nholes
|
|
p = listholes(k)
|
|
noccp = holetype(k)
|
|
|
|
|
|
! core-active
|
|
do l = 1, n_core_orb
|
|
jj = list_core(l)
|
|
core_act_contrib += noccp * (2.d0 * mo_two_e_integrals_jj(jj,p) - mo_two_e_integrals_jj_exchange(jj,p))
|
|
enddo
|
|
|
|
! Calculate one-electron
|
|
! and two-electron coulomb terms
|
|
do l=1,nholes
|
|
q = listholes(l)
|
|
noccq = holetype(l)
|
|
!print *,"--------------- K=",p," L=",q
|
|
|
|
! one-electron term
|
|
if(p.EQ.q) then
|
|
hpp = noccq * h_act_ri(p,q)!mo_one_e_integrals(q,q)
|
|
else
|
|
hpp = 0.d0
|
|
endif
|
|
|
|
|
|
do j=starti,endi
|
|
! coulomb term
|
|
! (pp,qq) = <pq|pq>
|
|
if(p.EQ.q) then
|
|
diag_energies(j) += hpp !+ 0.5d0 * (noccp * noccq * mo_two_e_integral(p,q,p,q))
|
|
!print *,"hpp=",hpp,"diga= ",diag_energies(j)
|
|
! else
|
|
! diag_energies(j) += ! 0.5d0 * noccp * noccq * mo_two_e_integral(p,q,p,q)
|
|
! print *,"diga= ",diag_energies(j)
|
|
endif
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
!print *,"I=",i," core_act=",core_act_contrib
|
|
do j=starti,endi
|
|
diag_energies(j) += core_act_contrib
|
|
end do
|
|
enddo
|
|
|
|
end subroutine calculate_preconditioner_cfg
|
|
|
|
subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslistconnectedJ, listconnectedJ, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
|
|
implicit none
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! Documentation for obtain_connected_I_foralpha
|
|
! This function returns all those selected configurations
|
|
! which are connected to the input configuration
|
|
! Ialpha by a single excitation.
|
|
!
|
|
! The type of excitations are ordered as follows:
|
|
! Type 1 - SOMO -> SOMO
|
|
! Type 2 - DOMO -> VMO
|
|
! Type 3 - SOMO -> VMO
|
|
! Type 4 - DOMO -> SOMO
|
|
!
|
|
! Order of operators
|
|
! \alpha> = a^\dag_p a_q |I> = E_pq |I>
|
|
END_DOC
|
|
integer ,intent(in) :: idxI
|
|
integer ,intent(in) :: nconnectedJ
|
|
integer(bit_kind),intent(in) :: listconnectedJ(N_int,2,*)
|
|
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
|
|
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
|
|
integer ,intent(in) :: idslistconnectedJ(*)
|
|
integer ,intent(out) :: idxs_connectedI(*)
|
|
integer,intent(out) :: nconnectedI
|
|
integer,intent(out) :: excitationIds(2,*)
|
|
integer,intent(out) :: excitationTypes(*)
|
|
real*8 ,intent(out) :: diagfactors(*)
|
|
integer*8 :: Idomo
|
|
integer*8 :: Isomo
|
|
integer*8 :: Jdomo
|
|
integer*8 :: Jsomo
|
|
integer*8 :: IJsomo
|
|
integer*8 :: diffSOMO
|
|
integer*8 :: diffDOMO
|
|
integer*8 :: xordiffSOMODOMO
|
|
integer :: ndiffSOMO
|
|
integer :: ndiffDOMO
|
|
integer :: nxordiffSOMODOMO
|
|
integer :: ii,i,j,k,kk,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes, idxJ
|
|
integer :: listholes(mo_num)
|
|
integer :: holetype(mo_num)
|
|
integer :: end_index
|
|
integer :: Nsomo_alpha
|
|
logical :: isOKlistJ
|
|
|
|
PROVIDE DetToCSFTransformationMatrix
|
|
|
|
isOKlistJ = .False.
|
|
|
|
nconnectedI = 0
|
|
end_index = N_configuration
|
|
|
|
! Since CFGs are sorted wrt to seniority
|
|
! we don't have to search the full CFG list
|
|
Isomo = Ialpha(1,1)
|
|
Idomo = Ialpha(1,2)
|
|
Nsomo_alpha = POPCNT(Isomo)
|
|
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
|
|
if(end_index .LT. 0) end_index= N_configuration
|
|
!end_index = N_configuration
|
|
|
|
|
|
p = 0
|
|
q = 0
|
|
do i=1,nconnectedJ
|
|
idxJ = idslistconnectedJ(i)
|
|
Isomo = Ialpha(1,1)
|
|
Idomo = Ialpha(1,2)
|
|
Jsomo = listconnectedJ(1,1,i)
|
|
Jdomo = listconnectedJ(1,2,i)
|
|
diffSOMO = IEOR(Isomo,Jsomo)
|
|
ndiffSOMO = POPCNT(diffSOMO)
|
|
diffDOMO = IEOR(Idomo,Jdomo)
|
|
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
|
ndiffDOMO = POPCNT(diffDOMO)
|
|
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
|
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
|
|
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
|
select case(ndiffDOMO)
|
|
case (0)
|
|
! SOMO -> VMO
|
|
!print *,"obt SOMO -> VMO"
|
|
extyp = 3
|
|
IJsomo = IEOR(Isomo, Jsomo)
|
|
IRP_IF WITHOUT_TRAILZ
|
|
p = (popcnt(ieor( IAND(Isomo,IJsomo), IAND(Isomo,IJsomo)-1)) -1) + 1
|
|
IRP_ELSE
|
|
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
|
|
IRP_ENDIF
|
|
IJsomo = IBCLR(IJsomo,p-1)
|
|
IRP_IF WITHOUT_TRAILZ
|
|
q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
|
|
IRP_ELSE
|
|
q = TRAILZ(IJsomo) + 1
|
|
IRP_ENDIF
|
|
case (1)
|
|
! DOMO -> VMO
|
|
! or
|
|
! SOMO -> SOMO
|
|
nsomoJ = POPCNT(Jsomo)
|
|
nsomoalpha = POPCNT(Isomo)
|
|
if(nsomoJ .GT. nsomoalpha) then
|
|
! DOMO -> VMO
|
|
!print *,"obt DOMO -> VMO"
|
|
extyp = 2
|
|
IRP_IF WITHOUT_TRAILZ
|
|
p = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
|
|
IRP_ELSE
|
|
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
|
IRP_ENDIF
|
|
Isomo = IEOR(Isomo, Jsomo)
|
|
Isomo = IBCLR(Isomo,p-1)
|
|
IRP_IF WITHOUT_TRAILZ
|
|
q = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
|
|
IRP_ELSE
|
|
q = TRAILZ(Isomo) + 1
|
|
IRP_ENDIF
|
|
else
|
|
! SOMO -> SOMO
|
|
!print *,"obt SOMO -> SOMO"
|
|
extyp = 1
|
|
IRP_IF WITHOUT_TRAILZ
|
|
q = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
|
|
IRP_ELSE
|
|
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
|
IRP_ENDIF
|
|
Isomo = IEOR(Isomo, Jsomo)
|
|
Isomo = IBCLR(Isomo,q-1)
|
|
IRP_IF WITHOUT_TRAILZ
|
|
p = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
|
|
IRP_ELSE
|
|
p = TRAILZ(Isomo) + 1
|
|
IRP_ENDIF
|
|
end if
|
|
case (2)
|
|
! DOMO -> SOMO
|
|
!print *,"obt DOMO -> SOMO"
|
|
extyp = 4
|
|
IJsomo = IEOR(Isomo, Jsomo)
|
|
IRP_IF WITHOUT_TRAILZ
|
|
p = (popcnt(ieor(IAND(Jsomo,IJsomo) ,IAND(Jsomo,IJsomo) -1))-1) + 1
|
|
IRP_ELSE
|
|
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
|
|
IRP_ENDIF
|
|
IJsomo = IBCLR(IJsomo,p-1)
|
|
IRP_IF WITHOUT_TRAILZ
|
|
q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
|
|
IRP_ELSE
|
|
q = TRAILZ(IJsomo) + 1
|
|
IRP_ENDIF
|
|
case default
|
|
print *,"something went wront in get connectedI"
|
|
end select
|
|
starti = psi_config_data(idxJ,1)
|
|
endi = psi_config_data(idxJ,2)
|
|
nconnectedI += 1
|
|
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
|
idxs_connectedI(nconnectedI)=starti
|
|
excitationIds(1,nconnectedI)=p
|
|
excitationIds(2,nconnectedI)=q
|
|
excitationTypes(nconnectedI) = extyp
|
|
diagfactors(nconnectedI) = 1.0d0
|
|
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
|
|
! find out all pq holes possible
|
|
nholes = 0
|
|
! holes in SOMO
|
|
Isomo = listconnectedJ(1,1,i)
|
|
Idomo = listconnectedJ(1,2,i)
|
|
do ii = 1,mo_num
|
|
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = ii
|
|
holetype(nholes) = 1
|
|
endif
|
|
end do
|
|
! holes in DOMO
|
|
do ii = 1,mo_num
|
|
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = ii
|
|
holetype(nholes) = 2
|
|
endif
|
|
end do
|
|
|
|
do k=1,nholes
|
|
p = listholes(k)
|
|
q = p
|
|
extyp = 1
|
|
if(holetype(k) .EQ. 1) then
|
|
starti = psi_config_data(idxJ,1)
|
|
endi = psi_config_data(idxJ,2)
|
|
nconnectedI += 1
|
|
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
|
idxs_connectedI(nconnectedI)=starti
|
|
excitationIds(1,nconnectedI)=p
|
|
excitationIds(2,nconnectedI)=q
|
|
excitationTypes(nconnectedI) = extyp
|
|
diagfactors(nconnectedI) = 1.0d0
|
|
else
|
|
starti = psi_config_data(idxJ,1)
|
|
endi = psi_config_data(idxJ,2)
|
|
nconnectedI += 1
|
|
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
|
idxs_connectedI(nconnectedI)=starti
|
|
excitationIds(1,nconnectedI)=p
|
|
excitationIds(2,nconnectedI)=q
|
|
excitationTypes(nconnectedI) = extyp
|
|
diagfactors(nconnectedI) = 2.0d0
|
|
endif
|
|
enddo
|
|
endif
|
|
end do
|
|
|
|
end subroutine obtain_connected_I_foralpha_fromfilterdlist
|
|
|
|
|
|
subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmodel)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! This function converts the orbital ids
|
|
! in real space to those used in model space
|
|
! in order to identify the matrices required
|
|
! for the calculation of MEs.
|
|
!
|
|
! The type of excitations are ordered as follows:
|
|
! Type 1 - SOMO -> SOMO
|
|
! Type 2 - DOMO -> VMO
|
|
! Type 3 - SOMO -> VMO
|
|
! Type 4 - DOMO -> SOMO
|
|
END_DOC
|
|
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
|
|
integer(bit_kind),intent(in) :: Jcfg(N_int,2)
|
|
integer,intent(in) :: p,q
|
|
integer,intent(in) :: extype
|
|
integer,intent(out) :: pmodel,qmodel
|
|
!integer(bit_kind) :: Isomo(N_int)
|
|
!integer(bit_kind) :: Idomo(N_int)
|
|
!integer(bit_kind) :: Jsomo(N_int)
|
|
!integer(bit_kind) :: Jdomo(N_int)
|
|
integer*8 :: Isomo
|
|
integer*8 :: Idomo
|
|
integer*8 :: Jsomo
|
|
integer*8 :: Jdomo
|
|
integer*8 :: mask
|
|
integer :: iint, ipos
|
|
!integer(bit_kind) :: Isomotmp(N_int)
|
|
!integer(bit_kind) :: Jsomotmp(N_int)
|
|
integer*8 :: Isomotmp
|
|
integer*8 :: Jsomotmp
|
|
integer :: pos0,pos0prev
|
|
|
|
! TODO Flag (print) when model space indices is > 64
|
|
Isomo = Ialpha(1,1)
|
|
Idomo = Ialpha(1,2)
|
|
Jsomo = Jcfg(1,1)
|
|
Jdomo = Jcfg(1,2)
|
|
pos0prev = 0
|
|
pmodel = p
|
|
qmodel = q
|
|
|
|
if(p .EQ. q) then
|
|
pmodel = 1
|
|
qmodel = 1
|
|
else
|
|
select case(extype)
|
|
case (1)
|
|
! SOMO -> SOMO
|
|
! remove all domos
|
|
!print *,"type -> SOMO -> SOMO"
|
|
mask = ISHFT(1_8,p) - 1
|
|
Isomotmp = IAND(Isomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Isomotmp = IAND(Isomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
|
|
case (2)
|
|
! DOMO -> VMO
|
|
! remove all domos except one at p
|
|
!print *,"type -> DOMO -> VMO"
|
|
mask = ISHFT(1_8,p) - 1
|
|
Jsomotmp = IAND(Jsomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Jsomotmp = IAND(Jsomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
|
|
case (3)
|
|
! SOMO -> VMO
|
|
!print *,"type -> SOMO -> VMO"
|
|
!Isomo = IEOR(Isomo,Jsomo)
|
|
if(p.LT.q) then
|
|
mask = ISHFT(1_8,p) - 1
|
|
Isomo = IAND(Isomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Jsomo = IAND(Jsomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
|
|
else
|
|
mask = ISHFT(1_8,p) - 1
|
|
Isomo = IAND(Isomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
|
|
mask = ISHFT(1_8,q) - 1
|
|
Jsomo = IAND(Jsomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
|
endif
|
|
case (4)
|
|
! DOMO -> SOMO
|
|
! remove all domos except one at p
|
|
!print *,"type -> DOMO -> SOMO"
|
|
!Isomo = IEOR(Isomo,Jsomo)
|
|
if(p.LT.q) then
|
|
mask = ISHFT(1_8,p) - 1
|
|
Jsomo = IAND(Jsomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
|
mask = ISHFT(1_8,q) - 1
|
|
Isomo = IAND(Isomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
|
|
else
|
|
mask = ISHFT(1_8,p) - 1
|
|
Jsomo = IAND(Jsomo,mask)
|
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
|
|
mask = ISHFT(1_8,q) - 1
|
|
Isomo = IAND(Isomo,mask)
|
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
|
endif
|
|
case default
|
|
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
|
|
end select
|
|
endif
|
|
!print *,p,q,"model ids=",pmodel,qmodel
|
|
end subroutine convertOrbIdsToModelSpaceIds
|
|
|
|
subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
|
|
implicit none
|
|
use bitmasks
|
|
use omp_lib
|
|
BEGIN_DOC
|
|
! Documentation for sigma-vector calculation
|
|
!
|
|
! Calculates the result of the
|
|
! application of the hamiltonian to the
|
|
! wavefunction in CFG basis once
|
|
! TODO : Things prepare outside this routine
|
|
! 1. Touch the providers for
|
|
! a. ApqIJ containers
|
|
! b. DET to CSF transformation matrices
|
|
! 2. DET to CSF transcormation
|
|
! 2. CSF to DET back transcormation
|
|
! returns : psi_coef_out_det :
|
|
END_DOC
|
|
integer,intent(in) :: sze, istart,iend, istep, ishift, n_st
|
|
real*8,intent(in) :: psi_in(n_st,sze)
|
|
real*8,intent(out) :: psi_out(n_st,sze)
|
|
integer(bit_kind) :: Icfg(N_INT,2)
|
|
integer :: i,j,k,l,p,q,noccp,noccq, m, n, idxI, nocck,orbk
|
|
integer :: ii,jj,kk,ll,pp,qq
|
|
integer(bit_kind),dimension(:,:,:),allocatable :: listconnectedJ
|
|
integer(bit_kind),dimension(:,:,:),allocatable :: alphas_Icfg
|
|
integer(bit_kind),dimension(:,:,:),allocatable :: singlesI
|
|
integer(bit_kind),dimension(:,:,:),allocatable :: connectedI_alpha
|
|
integer,dimension(:),allocatable :: idxs_singlesI
|
|
integer,dimension(:),allocatable :: idxs_connectedI_alpha
|
|
integer,dimension(:,:),allocatable :: excitationIds_single
|
|
integer,dimension(:),allocatable :: excitationTypes_single
|
|
integer,dimension(:,:),allocatable :: excitationIds
|
|
integer,dimension(:),allocatable :: excitationTypes
|
|
integer,dimension(:),allocatable :: idslistconnectedJ
|
|
real*8,dimension(:),allocatable :: diagfactors
|
|
integer :: nholes
|
|
integer :: nvmos
|
|
integer :: listvmos(mo_num)
|
|
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
|
|
integer :: listholes(mo_num)
|
|
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
|
|
integer :: Nalphas_Icfg, nconnectedI, rowsikpq, colsikpq, nsinglesI
|
|
integer :: extype,NSOMOalpha,NSOMOI,NSOMOJ,pmodel,qmodel
|
|
integer :: getNSOMO
|
|
integer :: totcolsTKI
|
|
integer :: rowsTKI
|
|
integer :: noccpp
|
|
integer :: istart_cfg, iend_cfg, num_threads_max
|
|
integer :: nconnectedJ,nconnectedtotalmax,nconnectedmaxJ,maxnalphas,ntotJ
|
|
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
|
|
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
|
|
real*8 :: norm_coef_cfg, fac2eints
|
|
real*8 :: norm_coef_det
|
|
real*8 :: meCC1, meCC2, diagfac
|
|
real*8,dimension(:,:,:),allocatable :: TKI
|
|
real*8,dimension(:,:),allocatable :: GIJpqrs
|
|
real*8,dimension(:,:,:),allocatable :: TKIGIJ
|
|
real*8,dimension(:),allocatable :: psi_out_tmp
|
|
real*8,dimension(:,:),allocatable :: CCmattmp
|
|
real*8, external :: mo_two_e_integral
|
|
real*8, external :: get_two_e_integral
|
|
real*8,dimension(:),allocatable:: diag_energies
|
|
real*8 :: tmpvar, tmptot
|
|
real*8 :: core_act_contrib
|
|
|
|
integer(omp_lock_kind), allocatable :: lock(:)
|
|
call omp_set_max_active_levels(1)
|
|
|
|
!print *," sze = ",sze
|
|
allocate(lock(sze))
|
|
do i=1,sze
|
|
call omp_init_lock(lock(i))
|
|
enddo
|
|
!do i=1,size(psi_config_data,1)
|
|
! print *,"i=",i," psi_cfg_data_1=",psi_config_data(i,1)," psi_cfg_data_2=",psi_config_data(i,2)
|
|
!end do
|
|
|
|
allocate(diag_energies(n_CSF))
|
|
call calculate_preconditioner_cfg(diag_energies)
|
|
|
|
MS = 0
|
|
norm_coef_cfg=0.d0
|
|
|
|
psi_out=0.d0
|
|
|
|
istart_cfg = psi_csf_to_config_data(istart)
|
|
iend_cfg = psi_csf_to_config_data(iend)
|
|
|
|
!nconnectedtotalmax = 1000
|
|
!nconnectedmaxJ = 1000
|
|
maxnalphas = elec_num*mo_num
|
|
Icfg(1,1) = psi_configuration(1,1,1)
|
|
Icfg(1,2) = psi_configuration(1,2,1)
|
|
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
|
|
allocate(idslistconnectedJ(max(sze,10000)))
|
|
call obtain_connected_J_givenI(1, Icfg, listconnectedJ, idslistconnectedJ, nconnectedmaxJ, nconnectedtotalmax)
|
|
deallocate(listconnectedJ)
|
|
deallocate(idslistconnectedJ)
|
|
|
|
integer*8, allocatable :: bit_tmp(:)
|
|
integer*8, external :: configuration_search_key
|
|
double precision :: diagfactors_0
|
|
allocate( bit_tmp(0:N_configuration+1))
|
|
do j=1,N_configuration
|
|
bit_tmp(j) = configuration_search_key(psi_configuration(1,1,j),N_int)
|
|
enddo
|
|
|
|
call omp_set_max_active_levels(1)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP private(i,icfg, isomo, idomo, NSOMOI, NSOMOJ, nholes, k, listholes,&
|
|
!$OMP holetype, vmotype, nvmos, listvmos, starti, endi, &
|
|
!$OMP nsinglesI, singlesI,idxs_singlesI,excitationIds_single,&
|
|
!$OMP excitationTypes_single, idxI, p, q, extype, pmodel, qmodel,&
|
|
!$OMP Jsomo, Jdomo, startj, endj, kk, jj, ii, cnti, cntj, meCC1,&
|
|
!$OMP nconnectedJ,listconnectedJ,idslistconnectedJ,ntotJ, &
|
|
!$OMP Nalphas_Icfg,alphas_Icfg,connectedI_alpha, &
|
|
!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors,&
|
|
!$OMP totcolsTKI,rowsTKI,NSOMOalpha,rowsikpq, &
|
|
!$OMP colsikpq, GIJpqrs,TKIGIJ,j,l,m,TKI,CCmattmp, moi, moj, mok, mol,&
|
|
!$OMP diagfac, tmpvar, diagfactors_0) &
|
|
!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
|
|
!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, core_energy, h_act_ri, AIJpqContainer,&
|
|
!$OMP pp, sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
|
|
!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax,nconnectedtotalmax, nconnectedmaxJ,maxnalphas,&
|
|
!$OMP n_core_orb, n_act_orb, list_act, n, list_core, list_core_is_built,core_act_contrib, num_threads_max,&
|
|
!$OMP n_core_orb_is_built, mo_integrals_map, mo_integrals_map_is_built)
|
|
|
|
allocate(singlesI(N_INT,2,max(sze,10000)))
|
|
allocate(idxs_singlesI(max(sze,10000)))
|
|
allocate(excitationIds_single(2,max(sze,10000)))
|
|
allocate(excitationTypes_single(max(sze,10000)))
|
|
!
|
|
|
|
!!!====================!!!
|
|
!!! Single Excitations !!!
|
|
!!!====================!!!
|
|
|
|
!$OMP DO SCHEDULE(dynamic,16)
|
|
do i=istart_cfg,iend_cfg
|
|
|
|
! if Seniority_range > 8 then
|
|
! continue
|
|
! else
|
|
! cycle
|
|
|
|
Icfg(1,1) = psi_configuration(1,1,i)
|
|
Icfg(1,2) = psi_configuration(1,2,i)
|
|
Isomo = Icfg(1,1)
|
|
Idomo = Icfg(1,2)
|
|
NSOMOI = getNSOMO(Icfg)
|
|
|
|
! find out all pq holes possible
|
|
nholes = 0
|
|
! holes in SOMO
|
|
! list_act
|
|
! list_core
|
|
! list_core_inact
|
|
! bitmasks
|
|
!do k = 1,mo_num
|
|
do kk = 1,n_act_orb
|
|
k = list_act(kk)
|
|
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = k
|
|
holetype(nholes) = 1
|
|
endif
|
|
enddo
|
|
! holes in DOMO
|
|
!do k = 1,mo_num
|
|
do kk = 1,n_act_orb
|
|
k = list_act(kk)
|
|
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
|
|
nholes += 1
|
|
listholes(nholes) = k
|
|
holetype(nholes) = 2
|
|
endif
|
|
enddo
|
|
|
|
! find vmos
|
|
listvmos = -1
|
|
vmotype = -1
|
|
nvmos = 0
|
|
do kk = 1,n_act_orb
|
|
k = list_act(kk)
|
|
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
|
|
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
|
|
nvmos += 1
|
|
listvmos(nvmos) = k
|
|
vmotype(nvmos) = 0
|
|
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
|
|
nvmos += 1
|
|
listvmos(nvmos) = k
|
|
vmotype(nvmos) = 1
|
|
end if
|
|
enddo
|
|
|
|
|
|
! Icsf ids
|
|
starti = psi_config_data(i,1)
|
|
endi = psi_config_data(i,2)
|
|
NSOMOI = getNSOMO(Icfg)
|
|
|
|
call generate_all_singles_cfg_with_type(bit_tmp,Icfg,singlesI,idxs_singlesI,excitationIds_single,&
|
|
excitationTypes_single,nsinglesI,N_int)
|
|
|
|
do j = 1,nsinglesI
|
|
idxI = idxs_singlesI(j)
|
|
NSOMOJ = getNSOMO(singlesI(1,1,j))
|
|
p = excitationIds_single(1,j)
|
|
q = excitationIds_single(2,j)
|
|
extype = excitationTypes_single(j)
|
|
! Off diagonal terms
|
|
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(1,1,j), p, q, extype, pmodel, qmodel)
|
|
Jsomo = singlesI(1,1,j)
|
|
Jdomo = singlesI(1,2,j)
|
|
|
|
! Add the hole on J
|
|
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
|
nholes += 1
|
|
listholes(nholes) = q
|
|
holetype(nholes) = 1
|
|
endif
|
|
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
|
nholes += 1
|
|
listholes(nholes) = q
|
|
holetype(nholes) = 2
|
|
endif
|
|
|
|
startj = psi_config_data(idxI,1)
|
|
endj = psi_config_data(idxI,2)
|
|
!print *,"i=",i," idxI=",idxI," startj=",startj," endj=",endj," sze=",sze
|
|
|
|
!!! One-electron contribution !!!
|
|
do ii = starti, endi
|
|
cnti = ii-starti+1
|
|
do jj = startj, endj
|
|
cntj = jj-startj+1
|
|
!meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_core_ri(p,q)
|
|
core_act_contrib = 0.0d0
|
|
if(p.ne.q)then
|
|
do pp=1,n_core_orb
|
|
n=list_core(pp)
|
|
core_act_contrib += 2.d0 * get_two_e_integral(p,n,q,n,mo_integrals_map) - get_two_e_integral(p,n,n,q,mo_integrals_map)
|
|
end do
|
|
endif
|
|
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
|
|
call omp_set_lock(lock(jj))
|
|
do kk = 1,n_st
|
|
psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
|
|
enddo
|
|
call omp_unset_lock(lock(jj))
|
|
enddo
|
|
enddo
|
|
|
|
! Undo setting in listholes
|
|
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
|
nholes -= 1
|
|
endif
|
|
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
|
|
nholes -= 1
|
|
endif
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
deallocate(singlesI)
|
|
deallocate(idxs_singlesI)
|
|
deallocate(excitationIds_single)
|
|
deallocate(excitationTypes_single)
|
|
|
|
!print *," singles part psi(1,5)=",psi_out(1,5)
|
|
|
|
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
|
|
allocate(alphas_Icfg(N_INT,2,max(sze,10000)))
|
|
allocate(connectedI_alpha(N_INT,2,max(sze,10000)))
|
|
allocate(idxs_connectedI_alpha(max(sze,10000)))
|
|
allocate(excitationIds(2,max(sze,10000)))
|
|
allocate(excitationTypes(max(sze,10000)))
|
|
allocate(diagfactors(max(sze,10000)))
|
|
allocate(idslistconnectedJ(max(sze,10000)))
|
|
allocate(CCmattmp(n_st,NBFmax))
|
|
|
|
!!!====================!!!
|
|
!!! Double Excitations !!!
|
|
!!!====================!!!
|
|
|
|
! Loop over all selected configurations
|
|
!$OMP DO SCHEDULE(static)
|
|
do i = istart_cfg,iend_cfg
|
|
|
|
! if Seniority_range > 8 then
|
|
! continue
|
|
! else
|
|
! cycle
|
|
|
|
Icfg(1,1) = psi_configuration(1,1,i)
|
|
Icfg(1,2) = psi_configuration(1,2,i)
|
|
starti = psi_config_data(i,1)
|
|
endi = psi_config_data(i,2)
|
|
|
|
! Returns all unique (checking the past) singly excited cfgs connected to I
|
|
Nalphas_Icfg = 0
|
|
! TODO:
|
|
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
|
|
|
|
Nalphas_Icfg = NalphaIcfg_list(i)
|
|
alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
|
|
if(Nalphas_Icfg .GT. maxnalphas) then
|
|
print *,"Nalpha > maxnalpha"
|
|
endif
|
|
|
|
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
|
|
|
|
! TODO : remove doubly excited for return
|
|
!print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
|
|
do k = 1,Nalphas_Icfg
|
|
! Now generate all singly excited with respect to a given alpha CFG
|
|
|
|
!call obtain_connected_I_foralpha_fromfilterdlist(i,nconnectedJ, idslistconnectedJ, &
|
|
! listconnectedJ, alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI, &
|
|
! excitationIds,excitationTypes,diagfactors)
|
|
|
|
call obtain_connected_I_foralpha(i, alphas_Icfg(1,1,k), connectedI_alpha, idxs_connectedI_alpha, &
|
|
nconnectedI, excitationIds, excitationTypes, diagfactors)
|
|
|
|
if(nconnectedI .EQ. 0) then
|
|
cycle
|
|
endif
|
|
|
|
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
|
|
totcolsTKI = 0
|
|
rowsTKI = -1
|
|
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
|
|
do j = 1,nconnectedI
|
|
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
|
p = excitationIds(1,j)
|
|
q = excitationIds(2,j)
|
|
extype = excitationTypes(j)
|
|
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
|
! for E_pp E_rs and E_ppE_rr case
|
|
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
|
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
|
!print *,"j=",j," Nsomo=",NSOMOalpha," rowsikpq=",rowsikpq," colsikpq=",colsikpq, " p=",pmodel," q=",qmodel, " extyp=",extype
|
|
totcolsTKI += colsikpq
|
|
rowsTKI = rowsikpq
|
|
enddo
|
|
|
|
allocate(TKI(n_st,rowsTKI,totcolsTKI)) ! coefficients of CSF
|
|
! Initialize the integral container
|
|
! dims : (totcolsTKI, nconnectedI)
|
|
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
|
|
allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
|
|
!print *,"\t---rowsTKI=",rowsTKI," totCols=",totcolsTKI
|
|
TKI = 0.d0
|
|
GIJpqrs = 0.d0
|
|
TKIGIJ = 0.d0
|
|
|
|
totcolsTKI = 0
|
|
do j = 1,nconnectedI
|
|
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
|
|
p = excitationIds(1,j)
|
|
q = excitationIds(2,j)
|
|
extype = excitationTypes(j)
|
|
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
|
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
|
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
|
rowsTKI = rowsikpq
|
|
do m = 1,colsikpq
|
|
do l = 1,rowsTKI
|
|
do kk = 1,n_st
|
|
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) &
|
|
* psi_in(kk,idxs_connectedI_alpha(j)+m-1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
diagfactors_0 = diagfactors(j)*0.5d0
|
|
moi = excitationIds(1,j) ! p
|
|
mok = excitationIds(2,j) ! q
|
|
do l=1,nconnectedI
|
|
moj = excitationIds(2,l) ! s
|
|
mol = excitationIds(1,l) ! r
|
|
diagfac = diagfactors_0 * diagfactors(l)* mo_two_e_integral(mok,mol,moi,moj)! g(pq,sr) = <ps,qr>
|
|
!print *,"p=",mok,"q=",mol,"r=",moi,"s=",moj
|
|
do m = 1,colsikpq
|
|
! <ij|kl> = (ik|jl)
|
|
GIJpqrs(totcolsTKI+m,l) = diagfac
|
|
enddo
|
|
enddo
|
|
totcolsTKI += colsikpq
|
|
enddo
|
|
|
|
|
|
! Do big BLAS
|
|
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
|
|
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, &
|
|
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
|
|
|
|
|
|
! Collect the result
|
|
totcolsTKI = 0
|
|
do j = 1,nconnectedI
|
|
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
|
|
p = excitationIds(1,j)
|
|
q = excitationIds(2,j)
|
|
extype = excitationTypes(j)
|
|
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
|
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
|
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
|
rowsTKI = rowsikpq
|
|
CCmattmp = 0.d0
|
|
|
|
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
|
|
TKIGIJ(1,1,j), size(TKIGIJ,1), &
|
|
AIJpqContainer(1,1,pmodel,qmodel,extype,NSOMOalpha), &
|
|
size(AIJpqContainer,1), 0.d0, &
|
|
CCmattmp, size(CCmattmp,1) )
|
|
|
|
do m = 1,colsikpq
|
|
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
|
|
do kk = 1,n_st
|
|
psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
|
|
enddo
|
|
call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
|
|
enddo
|
|
totcolsTKI += colsikpq
|
|
enddo
|
|
|
|
deallocate(TKI) ! coefficients of CSF
|
|
deallocate(GIJpqrs) ! gpqrs
|
|
deallocate(TKIGIJ) ! gpqrs
|
|
|
|
enddo ! loop over alphas
|
|
enddo ! loop over I
|
|
!$OMP END DO
|
|
call omp_set_max_active_levels(4)
|
|
deallocate(CCmattmp)
|
|
deallocate(connectedI_alpha)
|
|
deallocate(idxs_connectedI_alpha)
|
|
deallocate(excitationIds)
|
|
deallocate(excitationTypes)
|
|
deallocate(diagfactors)
|
|
|
|
!print *," psi(1,823)=",psi_out(1,823), " g(1 8, 3 15)=",mo_two_e_integral(1,8,3,15), " ncore=",n_core_orb
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! Add the diagonal contribution
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!$OMP DO
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do i = 1,n_CSF
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do kk=1,n_st
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psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call omp_set_max_active_levels(4)
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deallocate(diag_energies)
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deallocate(bit_tmp)
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end subroutine calculate_sigma_vector_cfg_nst_naive_store
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subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for sigma-vector calculation
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!
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! Calculates the result of the
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! application of the hamiltonian to the
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! wavefunction in CFG basis once
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! TODO : Things prepare outside this routine
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! 1. Touch the providers for
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! a. ApqIJ containers
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! b. DET to CSF transformation matrices
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! 2. DET to CSF transcormation
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! 2. CSF to DET back transcormation
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! returns : psi_coef_out_det :
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END_DOC
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integer,intent(in) :: sze, istart,iend, istep, ishift, n_st
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real*8,intent(in) :: psi_in(sze,n_st)
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real*8,intent(out) :: psi_out(sze,n_st)
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integer(bit_kind) :: Icfg(N_INT,2)
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integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
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integer(bit_kind),dimension(:,:,:),allocatable :: alphas_Icfg
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integer(bit_kind),dimension(:,:,:),allocatable :: singlesI
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integer(bit_kind),dimension(:,:,:),allocatable :: connectedI_alpha
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integer,dimension(:),allocatable :: idxs_singlesI
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integer,dimension(:),allocatable :: idxs_connectedI_alpha
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integer,dimension(:,:),allocatable :: excitationIds_single
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integer,dimension(:),allocatable :: excitationTypes_single
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integer,dimension(:,:),allocatable :: excitationIds
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integer,dimension(:),allocatable :: excitationTypes
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real*8,dimension(:),allocatable :: diagfactors
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integer :: nholes
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integer :: nvmos
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integer :: listvmos(mo_num)
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integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
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integer :: listholes(mo_num)
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integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
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integer :: Nalphas_Icfg, nconnectedI, rowsikpq, colsikpq, nsinglesI
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integer :: extype,NSOMOalpha,NSOMOI,NSOMOJ,pmodel,qmodel
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integer :: getNSOMO
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integer :: totcolsTKI
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integer :: rowsTKI
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integer :: noccpp
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integer :: istart_cfg, iend_cfg
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integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
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integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
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real*8 :: norm_coef_cfg, fac2eints
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real*8 :: norm_coef_det
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real*8 :: meCC1, meCC2, diagfac
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real*8,dimension(:,:,:),allocatable :: TKI
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real*8,dimension(:,:),allocatable :: GIJpqrs
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real*8,dimension(:,:,:),allocatable :: TKIGIJ
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real*8, external :: mo_two_e_integral
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real*8, external :: get_two_e_integral
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real*8 :: diag_energies(n_CSF)
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! allocate
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allocate(alphas_Icfg(N_INT,2,max(sze/2,100)))
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allocate(singlesI(N_INT,2,max(sze/2,100)))
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allocate(connectedI_alpha(N_INT,2,max(sze/2,100)))
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allocate(idxs_singlesI(max(sze/2,100)))
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allocate(idxs_connectedI_alpha(max(sze/2,100)))
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allocate(excitationIds_single(2,max(sze/2,100)))
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allocate(excitationTypes_single(max(sze/2,100)))
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allocate(excitationIds(2,max(sze/2,100)))
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allocate(excitationTypes(max(sze/2,100)))
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allocate(diagfactors(max(sze/2,100)))
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!print *," sze = ",sze
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call calculate_preconditioner_cfg(diag_energies)
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MS = 0
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norm_coef_cfg=0.d0
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psi_out=0.d0
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istart_cfg = psi_csf_to_config_data(istart)
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iend_cfg = psi_csf_to_config_data(iend)
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!!! Single Excitations !!!
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do i=istart_cfg,iend_cfg
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print *,"I=",i
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! if Seniority_range > 8 then
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! continue
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! else
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! cycle
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Icfg(1,1) = psi_configuration(1,1,i)
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Icfg(1,2) = psi_configuration(1,2,i)
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starti = psi_config_data(i,1)
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endi = psi_config_data(i,2)
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! Returns all unique (checking the past) singly excited cfgs connected to I
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Nalphas_Icfg = 0
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! TODO:
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! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
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!call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
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Nalphas_Icfg = NalphaIcfg_list(i)
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alphas_Icfg(1:N_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
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! TODO : remove doubly excited for return
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! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
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do k = 1,Nalphas_Icfg
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! Now generate all singly excited with respect to a given alpha CFG
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call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
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totcolsTKI = 0
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rowsTKI = -1
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do j = 1,nconnectedI
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NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
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NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
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p = excitationIds(1,j)
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q = excitationIds(2,j)
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extype = excitationTypes(j)
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call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
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|
! for E_pp E_rs and E_ppE_rr case
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if(p.EQ.q) then
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|
NSOMOalpha = NSOMOI
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|
endif
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|
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
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totcolsTKI += colsikpq
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! if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
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|
! print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
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! !rowsTKI = rowsikpq
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! else
|
|
rowsTKI = rowsikpq
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! endif
|
|
enddo
|
|
|
|
allocate(TKI(n_st,rowsTKI,totcolsTKI)) ! coefficients of CSF
|
|
! Initialize the inegral container
|
|
! dims : (totcolsTKI, nconnectedI)
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allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
|
|
allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
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|
|
|
totcolsTKI = 0
|
|
do j = 1,nconnectedI
|
|
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
|
|
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
|
|
p = excitationIds(1,j)
|
|
q = excitationIds(2,j)
|
|
extype = excitationTypes(j)
|
|
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
|
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
|
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
|
do m = 1,colsikpq
|
|
do l = 1,rowsTKI
|
|
do kk = 1,n_st
|
|
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
do m = 1,colsikpq
|
|
do l = 1,nconnectedI
|
|
! <ij|kl> = (ik|jl)
|
|
moi = excitationIds(1,j) ! p
|
|
mok = excitationIds(2,j) ! q
|
|
moj = excitationIds(2,l) ! s
|
|
mol = excitationIds(1,l) ! r
|
|
if(moi.EQ.mok .AND. moj.EQ.mol)then
|
|
diagfac = diagfactors(j)
|
|
diagfac *= diagfactors(l)
|
|
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
|
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
|
else
|
|
diagfac = diagfactors(j)*diagfactors(l)
|
|
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
|
|
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
|
|
!endif
|
|
endif
|
|
enddo
|
|
enddo
|
|
totcolsTKI += colsikpq
|
|
enddo
|
|
|
|
|
|
|
|
! Do big BLAS
|
|
! TODO TKI, size(TKI,1)*size(TKI,2)
|
|
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0,&
|
|
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0,&
|
|
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
|
|
|
|
|
|
! Collect the result
|
|
totcolsTKI = 0
|
|
do j = 1,nconnectedI
|
|
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
|
|
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
|
|
p = excitationIds(1,j)
|
|
q = excitationIds(2,j)
|
|
extype = excitationTypes(j)
|
|
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
|
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
|
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
|
do m = 1,colsikpq
|
|
do l = 1,rowsTKI
|
|
do kk = 1,n_st
|
|
psi_out(kk,idxs_connectedI_alpha(j)+m-1) = psi_out(kk,idxs_connectedI_alpha(j)+m-1) + &
|
|
AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
totcolsTKI += colsikpq
|
|
enddo
|
|
|
|
deallocate(TKI) ! coefficients of CSF
|
|
! Initialize the inegral container
|
|
! dims : (totcolsTKI, nconnectedI)
|
|
deallocate(GIJpqrs) ! gpqrs
|
|
deallocate(TKIGIJ) ! gpqrs
|
|
|
|
enddo ! loop over alphas
|
|
enddo ! loop over I
|
|
deallocate(connectedI_alpha)
|
|
deallocate(idxs_connectedI_alpha)
|
|
deallocate(excitationIds)
|
|
deallocate(excitationTypes)
|
|
deallocate(diagfactors)
|
|
|
|
|
|
! Add the diagonal contribution
|
|
do i = 1,n_CSF
|
|
do kk=1,n_st
|
|
psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
|
|
enddo
|
|
enddo
|
|
call omp_set_max_active_levels(4)
|
|
|
|
end subroutine calculate_sigma_vector_cfg_nst_naive_store
|