diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f index 48ae3c2b..9c1ac56a 100644 --- a/src/csf/sigma_vector.irp.f +++ b/src/csf/sigma_vector.irp.f @@ -1,9 +1,9 @@ - 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] + 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 @@ -22,7 +22,7 @@ integer NSOMO integer dimcsfpercfg integer detDimperBF - real*8 :: coeff + real*8 :: coeff integer MS integer ncfgpersomo detDimperBF = 0 @@ -31,21 +31,20 @@ n_CSF = cfg_seniority_index(0)-1 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)))) - dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1)))) - n_CSF += ncfg * dimcsfpercfg - !if(cfg_seniority_index(i+2) == -1) EXIT - !if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF - ncfgprev = cfg_seniority_index(i) + 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)))) + dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1)))) + n_CSF += ncfg * dimcsfpercfg + !if(cfg_seniority_index(i+2) == -1) EXIT + !if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF + ncfgprev = cfg_seniority_index(i) enddo - END_PROVIDER - +END_PROVIDER subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout) use bitmasks @@ -62,41 +61,44 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout) integer(bit_kind),intent(in) :: Ialpha(N_int) integer(bit_kind),intent(in) :: Ibeta(N_int) real*8,intent(out) :: phaseout - integer(bit_kind) :: mask(N_int), deta(N_int), detb(N_int) + integer(bit_kind) :: mask, mask2(N_int), deta(N_int), detb(N_int) integer :: nbetas integer :: count, k -if (N_int >1 ) then - stop 'TODO: get_phase_qp_to_cfg ' -endif - nbetas = 0 - mask = 0_bit_kind - count = 0 - deta = Ialpha - detb = Ibeta - ! remove the domos - mask = IAND(deta,detb) - deta = IEOR(deta,mask) - detb = IEOR(detb,mask) - mask = 0 - phaseout = 1.0 - k = 1 - do while((deta(k)).GT.0_8) - mask(k) = ISHFT(1_8,count) - if(POPCNT(IAND(deta(k),mask(k))).EQ.1)then - if(IAND(nbetas,1).EQ.0) then - phaseout *= 1.0d0 - else - phaseout *= -1.0d0 - endif - deta(k) = IEOR(deta(k),mask(k)) - else - if(POPCNT(IAND(detb(k),mask(k))).EQ.1) then - nbetas += 1 - detb(k) = IEOR(detb(k),mask(k)) - endif - endif - count += 1 + ! Remove the DOMOs + mask2 = IAND(Ialpha,Ibeta) + deta = IEOR(Ialpha,mask2) + detb = IEOR(Ibeta ,mask2) + + ! Find how many alpha electrons there are in all the N_ints + integer :: Na(N_int) + do k=1,N_int + Na(k) = popcnt(deta(k)) + enddo + + integer :: shift, ipos, nperm + phaseout = 1.d0 + do k=1,N_int + + do while(detb(k) /= 0_bit_kind) + ! Find the lowest beta electron and clear it + ipos = trailz(detb(k)) + detb(k) = ibclr(detb(k),ipos) + + ! Create a mask will all MOs higher than the beta electron + mask = not(shiftl(1_bit_kind,ipos+1) - 1_bit_kind) + + ! Apply the mask to the alpha string to count how many electrons to cross + nperm = popcnt( iand(mask, deta(k)) ) + + ! Count how many alpha electrons are above the beta electron in the other integers + nperm = nperm + sum(Na(k+1:N_int)) + if (iand(nperm,1) == 1) then + phaseout = -phaseout + endif + + enddo + enddo end subroutine get_phase_qp_to_cfg