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Working on S > 0.
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@ -342,7 +342,11 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
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************************************/
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//printf(" --- In convet ----\n");
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convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
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//printf(" --- done bf det basis ---- row=%d col=%d\n",rowsbftodetI,colsbftodetI);
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//printRealMatrix(bftodetmatrixI,rowsbftodetI,colsbftodetI);
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int rowsI = 0;
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int colsI = 0;
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@ -350,6 +354,8 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
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//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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getOverlapMatrix_withDet(bftodetmatrixI, rowsbftodetI, colsbftodetI, Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
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//printf("Overlap matrix\n");
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//printRealMatrix(overlapMatrixI,rowsI,colsI);
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/***********************************
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Get Orthonormalization Matrix
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@ -359,6 +365,9 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
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gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
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//printf("Ortho matrix\n");
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//printRealMatrix(orthoMatrixI,rowsI,colsI);
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/***********************************
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Get Final CSF to Det Matrix
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************************************/
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@ -1367,7 +1376,9 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
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int ndets = 0;
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int NBF = 0;
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double dNSOMO = NSOMO*1.0;
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// MS = alpha_num - beta_num
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double nalpha = (NSOMO + MS)/2.0;
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//printf(" in convertbftodet : MS=%d nalpha=%3.2f\n",MS,nalpha);
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ndets = (int)binom(dNSOMO, nalpha);
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Tree dettree = (Tree){ .rootNode = NULL, .NBF = -1 };
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@ -24,7 +24,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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double precision, intent(out) :: psi_coef_cfg_out(n_CSF,N_st)
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integer*8 :: Isomo, Idomo, mask
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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 :: rows, cols, i, j, k, salpha
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integer :: startdet, enddet
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integer :: ndetI
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integer :: getNSOMO
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@ -65,13 +65,15 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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enddo
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if(iand(s,1) .EQ. 0) then
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bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
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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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else
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
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endif
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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print *,"bfIcfg=",bfIcfg, " ndetI=",ndetI
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allocate(tempBuffer(bfIcfg,ndetI))
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tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
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@ -99,7 +101,7 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
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double precision,intent(in) :: psi_coef_cfg_in(n_CSF,N_st)
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double precision,intent(out) :: psi_coef_det(N_det,N_st)
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double precision :: tmp_psi_coef_det(maxDetDimPerBF,N_st)
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integer :: s, bfIcfg
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integer :: s, bfIcfg, salpha
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integer :: countcsf
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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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@ -110,6 +112,8 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
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double precision,allocatable :: tempCoeff (:,:)
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double precision :: phasedet
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integer :: idx
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integer MS
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MS = elec_alpha_num-elec_beta_num
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countcsf = 0
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@ -123,7 +127,8 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
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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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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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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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allocate(tempCoeff(bfIcfg,N_st))
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@ -20,12 +20,15 @@
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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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NCSFMax = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2)-binom(NSOMOMax,((NSOMOMax+1)/2)+1)))) ! TODO: NCSFs for MS=0
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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,(NSOMOMax+1)/2))))
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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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@ -34,11 +37,9 @@
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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 MS
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integer ncfgpersomo
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real*8, external :: logabsgamma
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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! number of cfgs = number of dets for 0 somos
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n_CSF = cfg_seniority_index(NSOMOMin)-1
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ncfgprev = cfg_seniority_index(NSOMOMin)
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@ -105,7 +106,11 @@
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! endif
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!enddo
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n_CSF = 0
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ncfgprev = cfg_seniority_index(0) ! should be 1
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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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@ -126,9 +131,11 @@
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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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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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dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
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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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@ -212,7 +219,7 @@ end subroutine get_phase_qp_to_cfg
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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
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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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@ -231,8 +238,11 @@ end subroutine get_phase_qp_to_cfg
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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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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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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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@ -1364,6 +1374,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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integer(omp_lock_kind), allocatable :: lock(:)
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call omp_set_max_active_levels(1)
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print *," sze = ",sze
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allocate(lock(sze))
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do i=1,sze
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call omp_init_lock(lock(i))
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@ -311,3 +311,13 @@ void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int col
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break;
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}
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}
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void printRealMatrix(double *orthoMatrix, int rows, int cols){
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int i,j;
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for(i=0;i<rows;++i){
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for(j=0;j<cols;++j){
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printf(" %3.5f ",orthoMatrix[i*cols + j]);
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}
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printf("\n");
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}
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}
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@ -71,8 +71,10 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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if (do_csf) then
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if (sigma_vector_algorithm == 'det') then
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!if (do_csf) then
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if (.true.) then
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!if (sigma_vector_algorithm == 'det') then
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if (.false.) then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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