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v1j4y 2022-06-18 12:24:30 +02:00
parent bb901fcada
commit e27a2f4f18
5 changed files with 56 additions and 17 deletions
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11
src/csf/cfgCI_utils.c
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@ -342,7 +342,11 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
************************************/
//printf(" --- In convet ----\n");
convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
//printf(" --- done bf det basis ---- row=%d col=%d\n",rowsbftodetI,colsbftodetI);
//printRealMatrix(bftodetmatrixI,rowsbftodetI,colsbftodetI);
int rowsI = 0;
int colsI = 0;
@ -350,6 +354,8 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
getOverlapMatrix_withDet(bftodetmatrixI, rowsbftodetI, colsbftodetI, Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
//printf("Overlap matrix\n");
//printRealMatrix(overlapMatrixI,rowsI,colsI);
/***********************************
Get Orthonormalization Matrix
@ -359,6 +365,9 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
//printf("Ortho matrix\n");
//printRealMatrix(orthoMatrixI,rowsI,colsI);
/***********************************
Get Final CSF to Det Matrix
************************************/
@ -1367,7 +1376,9 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
int ndets = 0;
int NBF = 0;
double dNSOMO = NSOMO*1.0;
// MS = alpha_num - beta_num
double nalpha = (NSOMO + MS)/2.0;
//printf(" in convertbftodet : MS=%d nalpha=%3.2f\n",MS,nalpha);
ndets = (int)binom(dNSOMO, nalpha);
Tree dettree = (Tree){ .rootNode = NULL, .NBF = -1 };

15
src/csf/conversion.irp.f
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@ -24,7 +24,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
double precision, intent(out) :: psi_coef_cfg_out(n_CSF,N_st)
integer*8 :: Isomo, Idomo, mask
integer(bit_kind) :: Ialpha(N_int) ,Ibeta(N_int)
integer :: rows, cols, i, j, k
integer :: rows, cols, i, j, k, salpha
integer :: startdet, enddet
integer :: ndetI
integer :: getNSOMO
@ -65,13 +65,15 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
enddo
if(iand(s,1) .EQ. 0) then
bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
salpha = (s + MS)/2
bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
else
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
endif
! perhaps blocking with CFGs of same seniority
! can be more efficient
print *,"bfIcfg=",bfIcfg, " ndetI=",ndetI
allocate(tempBuffer(bfIcfg,ndetI))
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
@ -99,7 +101,7 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
double precision,intent(in) :: psi_coef_cfg_in(n_CSF,N_st)
double precision,intent(out) :: psi_coef_det(N_det,N_st)
double precision :: tmp_psi_coef_det(maxDetDimPerBF,N_st)
integer :: s, bfIcfg
integer :: s, bfIcfg, salpha
integer :: countcsf
integer(bit_kind) :: Ialpha(N_int), Ibeta(N_int)
integer :: rows, cols, i, j, k
@ -110,6 +112,8 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
double precision,allocatable :: tempCoeff (:,:)
double precision :: phasedet
integer :: idx
integer MS
MS = elec_alpha_num-elec_beta_num
countcsf = 0
@ -123,7 +127,8 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
if (psi_configuration(k,1,i) == 0_bit_kind) cycle
s = s + popcnt(psi_configuration(k,1,i))
enddo
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
salpha = (s + MS)/2
bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
allocate(tempCoeff(bfIcfg,N_st))

31
src/csf/sigma_vector.irp.f
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@ -20,12 +20,15 @@
! The maximum number of SOMOs for the current calculation.
! required for the calculation of prototype arrays.
END_DOC
integer MS, ialpha
MS = elec_alpha_num-elec_beta_num
NSOMOMax = min(elec_num, cfg_nsomo_max + 2)
NSOMOMin = max(0,cfg_nsomo_min-2)
! Note that here we need NSOMOMax + 2 sizes
NCSFMax = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2)-binom(NSOMOMax,((NSOMOMax+1)/2)+1)))) ! TODO: NCSFs for MS=0
ialpha = (NSOMOMax + MS)/2
NCSFMax = max(1,nint((binom(NSOMOMax,ialpha)-binom(NSOMOMax,ialpha+1)))) ! TODO: NCSFs for MS=0 (CHECK)
NBFMax = NCSFMax
maxDetDimPerBF = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2))))
maxDetDimPerBF = max(1,nint((binom(NSOMOMax,ialpha))))
NMO = n_act_orb
integer i,j,k,l
integer startdet,enddet
@ -34,11 +37,9 @@
integer dimcsfpercfg
integer detDimperBF
real*8 :: coeff, binom1, binom2
integer MS
integer ncfgpersomo
real*8, external :: logabsgamma
detDimperBF = 0
MS = elec_alpha_num-elec_beta_num
! number of cfgs = number of dets for 0 somos
n_CSF = cfg_seniority_index(NSOMOMin)-1
ncfgprev = cfg_seniority_index(NSOMOMin)
@ -105,7 +106,11 @@
! endif
!enddo
n_CSF = 0
ncfgprev = cfg_seniority_index(0) ! should be 1
print *," -9(((((((((((((( NSOMOMin=",NSOMOMin
ncfgprev = cfg_seniority_index(NSOMOMin) ! can be -1
if(ncfgprev.eq.-1)then
ncfgprev=1
endif
do i=NSOMOMin,NSOMOMax+2,2
!k=0
!do while((cfg_seniority_index(i+2+k) .eq. -1) .and. (k.le.NSOMOMax))
@ -126,9 +131,11 @@
dimcsfpercfg = 2
else
if(iand(MS,1) .EQ. 0) then
dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
ialpha = (i + MS)/2
dimcsfpercfg = max(1,nint((binom(i,ialpha)-binom(i,ialpha+1))))
else
dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
ialpha = (i + MS)/2
dimcsfpercfg = max(1,nint((binom(i,ialpha)-binom(i,ialpha+1))))
endif
endif
n_CSF += ncfg*dimcsfpercfg
@ -212,7 +219,7 @@ end subroutine get_phase_qp_to_cfg
integer(bit_kind) :: Ialpha(N_int),Ibeta(N_int)
integer :: rows, cols, i, j, k
integer :: startdet, enddet, idx
integer*8 MS
integer*8 MS, salpha
integer ndetI
integer :: getNSOMO
real*8,dimension(:,:),allocatable :: tempBuffer
@ -231,8 +238,11 @@ end subroutine get_phase_qp_to_cfg
Isomo = IBSET(0_8, i) - 1_8
! rows = Ncsfs
! cols = Ndets
bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
ndetI = max(1,nint((binom(i,(i+1)/2))))
salpha = (i+MS)/2
bfIcfg = max(1,nint((binom(i,salpha)-binom(i,salpha+1))))
ndetI = max(1,nint((binom(i,salpha))))
!bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
!ndetI = max(1,nint((binom(i,(i+1)/2))))
allocate(tempBuffer(bfIcfg,ndetI))
call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
@ -1364,6 +1374,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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))

10
src/csf/tree_utils.c
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@ -311,3 +311,13 @@ void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int col
break;
}
}
void printRealMatrix(double *orthoMatrix, int rows, int cols){
int i,j;
for(i=0;i<rows;++i){
for(j=0;j<cols;++j){
printf(" %3.5f ",orthoMatrix[i*cols + j]);
}
printf("\n");
}
}

6
src/davidson/diagonalize_ci.irp.f
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@ -71,8 +71,10 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
if (do_csf) then
if (sigma_vector_algorithm == 'det') then
!if (do_csf) then
if (.true.) then
!if (sigma_vector_algorithm == 'det') then
if (.false.) then
call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)