mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-22 18:57:36 +02:00
Updated conversion.
This commit is contained in:
v1j4y
parent
e166d0646a
commit
67f59ba52a
@ -10,7 +10,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
|
||||
integer, intent(in) :: N_st
|
||||
double precision, intent(in) :: psi_coef_det_in(N_det,N_st)
|
||||
double precision, intent(out) :: psi_coef_cfg_out(n_CSF,N_st)
|
||||
integer*8 :: Isomo, Idomo, mask
|
||||
integer*8 :: Isomo, Idomo
|
||||
integer(bit_kind) :: Ialpha(N_int) ,Ibeta(N_int)
|
||||
integer :: rows, cols, i, j, k
|
||||
integer :: startdet, enddet
|
||||
@ -20,10 +20,10 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
|
||||
double precision,allocatable :: tempCoeff(:,:)
|
||||
double precision :: phasedet
|
||||
integer :: idx
|
||||
|
||||
|
||||
! initialization
|
||||
psi_coef_cfg_out(:,1) = 0.d0
|
||||
|
||||
|
||||
integer s, bfIcfg
|
||||
integer countcsf
|
||||
countcsf = 0
|
||||
@ -32,7 +32,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
|
||||
startdet = psi_configuration_to_psi_det(1,i)
|
||||
enddet = psi_configuration_to_psi_det(2,i)
|
||||
ndetI = enddet-startdet+1
|
||||
|
||||
|
||||
allocate(tempCoeff(ndetI,N_st))
|
||||
do j = startdet, enddet
|
||||
idx = psi_configuration_to_psi_det_data(j)
|
||||
@ -43,29 +43,29 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
|
||||
tempCoeff(j-startdet+1,k) = psi_coef_det_in(idx, k)*phasedet
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
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))))
|
||||
|
||||
|
||||
! perhaps blocking with CFGs of same seniority
|
||||
! can be more efficient
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
|
||||
|
||||
|
||||
call dgemm('N','N', bfIcfg, N_st, ndetI, 1.d0, tempBuffer, size(tempBuffer,1),&
|
||||
tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_cfg_out(countcsf+1,1),&
|
||||
size(psi_coef_cfg_out,1))
|
||||
|
||||
|
||||
deallocate(tempCoeff)
|
||||
deallocate(tempBuffer)
|
||||
countcsf += bfIcfg
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
end subroutine convertWFfromDETtoCSF
|
||||
|
||||
|
||||
subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
|
||||
@ -88,42 +88,42 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
|
||||
integer :: ndetI
|
||||
integer :: getNSOMO
|
||||
double precision,allocatable :: tempBuffer(:,:)
|
||||
double precision,allocatable :: tempCoeff (:,:)
|
||||
double precision,allocatable :: tempCoeff(:,:)
|
||||
double precision :: phasedet
|
||||
integer :: idx
|
||||
|
||||
countcsf = 0
|
||||
|
||||
|
||||
countcsf = 0
|
||||
|
||||
do i = 1,N_configuration
|
||||
startdet = psi_configuration_to_psi_det(1,i)
|
||||
enddet = psi_configuration_to_psi_det(2,i)
|
||||
ndetI = enddet-startdet+1
|
||||
|
||||
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
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))))
|
||||
|
||||
|
||||
allocate(tempCoeff(bfIcfg,N_st))
|
||||
|
||||
|
||||
do k=1,N_st
|
||||
do j = 1,bfIcfg
|
||||
tempCoeff(j,k) = psi_coef_cfg_in(countcsf+j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
countcsf += bfIcfg
|
||||
! perhaps blocking with CFGs of same seniority
|
||||
! can be more efficient
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
|
||||
|
||||
|
||||
call dgemm('T','N', ndetI, N_st, bfIcfg, 1.d0, tempBuffer, size(tempBuffer,1),&
|
||||
tempCoeff, size(tempCoeff,1), 0.d0, tmp_psi_coef_det, &
|
||||
size(tmp_psi_coef_det,1))
|
||||
|
||||
|
||||
do j=startdet,enddet
|
||||
idx = psi_configuration_to_psi_det_data(j)
|
||||
Ialpha(:) = psi_det(:,1,idx)
|
||||
@ -133,16 +133,9 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
|
||||
psi_coef_det(idx,k) = tmp_psi_coef_det(j-startdet+1,k) * phasedet
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
deallocate(tempCoeff)
|
||||
deallocate(tempBuffer)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
end subroutine convertCSFtoDET
|
||||
|
||||
@ -2,7 +2,7 @@
|
||||
&BEGIN_PROVIDER [ integer, NCSFMax]
|
||||
&BEGIN_PROVIDER [ integer*8, NMO]
|
||||
&BEGIN_PROVIDER [ integer, NBFMax]
|
||||
&BEGIN_PROVIDER [ integer, dimBasisCSF]
|
||||
&BEGIN_PROVIDER [ integer, n_CSF]
|
||||
&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -29,7 +29,7 @@
|
||||
MS = elec_alpha_num-elec_beta_num
|
||||
!print *,"NSOMOMax=",NSOMOMax, cfg_seniority_index(0)
|
||||
! number of cfgs = number of dets for 0 somos
|
||||
dimBasisCSF = cfg_seniority_index(0)-1
|
||||
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
|
||||
@ -40,8 +40,8 @@
|
||||
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))))
|
||||
dimBasisCSF += ncfg * dimcsfpercfg
|
||||
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", dimBasisCSF
|
||||
n_CSF += ncfg * dimcsfpercfg
|
||||
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
|
||||
!if(cfg_seniority_index(i+2) == -1) EXIT
|
||||
!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
|
||||
ncfgprev = cfg_seniority_index(i)
|
||||
@ -50,8 +50,8 @@
|
||||
ncfgpersomo = N_configuration + 1
|
||||
ncfg = ncfgpersomo - ncfgprev
|
||||
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
|
||||
dimBasisCSF += ncfg * dimcsfpercfg
|
||||
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", dimBasisCSF
|
||||
n_CSF += ncfg * dimcsfpercfg
|
||||
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
@ -70,7 +70,7 @@ 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, mask2(N_int), deta(N_int), detb(N_int)
|
||||
integer(bit_kind) :: mask, deta(N_int), detb(N_int)
|
||||
integer :: nbetas
|
||||
integer :: count, k
|
||||
|
||||
@ -109,9 +109,9 @@ end subroutine get_phase_qp_to_cfg
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
|
||||
&BEGIN_PROVIDER [ real*8, psi_coef_config, (dimBasisCSF,1)]
|
||||
&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF,1)]
|
||||
&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
|
||||
&BEGIN_PROVIDER [ integer, psi_csf_to_config_data, (dimBasisCSF)]
|
||||
&BEGIN_PROVIDER [ integer, psi_csf_to_config_data, (n_CSF)]
|
||||
use cfunctions
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -119,7 +119,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
! Provides the matrix of transformatons for the
|
||||
! conversion between determinant to CSF basis (in BFs)
|
||||
END_DOC
|
||||
integer*8 :: Isomo, Idomo, mask, Ialpha,Ibeta
|
||||
integer*8 :: Isomo, Idomo
|
||||
integer(bit_kind) :: Ialpha(N_int),Ibeta(N_int)
|
||||
integer :: rows, cols, i, j, k
|
||||
integer :: startdet, enddet
|
||||
integer*8 MS
|
||||
@ -132,7 +133,7 @@ end subroutine get_phase_qp_to_cfg
|
||||
MS = elec_alpha_num - elec_beta_num
|
||||
print *,"Maxbfdim=",NBFMax
|
||||
print *,"Maxdetdim=",maxDetDimPerBF
|
||||
print *,"dimBasisCSF=",dimBasisCSF
|
||||
print *,"n_CSF=",n_CSF
|
||||
print *,"N_configurations=",N_configuration
|
||||
print *,"n_core_orb=",n_core_orb
|
||||
! initialization
|
||||
@ -167,8 +168,8 @@ end subroutine get_phase_qp_to_cfg
|
||||
allocate(tempCoeff(ndetI))
|
||||
countdet = 1
|
||||
do j = startdet, enddet
|
||||
Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j))
|
||||
Ibeta = psi_det(1,2,psi_configuration_to_psi_det_data(j))
|
||||
Ialpha = psi_det(:,1,psi_configuration_to_psi_det_data(j))
|
||||
Ibeta = psi_det(:,2,psi_configuration_to_psi_det_data(j))
|
||||
!call debug_spindet(Ialpha,1,1)
|
||||
!call debug_spindet(Ibeta ,1,1)
|
||||
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
|
||||
@ -211,192 +212,6 @@ end subroutine get_phase_qp_to_cfg
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine convertWFfromDETtoCSF(psi_coef_det_in, psi_coef_cfg_out)
|
||||
use cfunctions
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Documentation for DetToCSFTransformationMatrix
|
||||
! Provides the matrix of transformatons for the
|
||||
! conversion between determinant to CSF basis (in BFs)
|
||||
END_DOC
|
||||
integer*8 :: Isomo, Idomo, mask, Ialpha,Ibeta
|
||||
integer :: rows, cols, i, j, k
|
||||
integer :: startdet, enddet
|
||||
integer*8 MS
|
||||
integer ndetI
|
||||
integer :: getNSOMO
|
||||
real*8,intent(in) :: psi_coef_det_in(n_det,1)
|
||||
real*8,intent(out) :: psi_coef_cfg_out(dimBasisCSF,1)
|
||||
real*8,dimension(:,:),allocatable :: tempBuffer
|
||||
real*8,dimension(:),allocatable :: tempCoeff
|
||||
real*8 :: norm_det1, phasedet
|
||||
norm_det1 = 0.d0
|
||||
MS = elec_alpha_num - elec_beta_num
|
||||
print *,"Maxbfdim=",NBFMax
|
||||
print *,"Maxdetdim=",maxDetDimPerBF
|
||||
print *,"dimBasisCSF=",dimBasisCSF
|
||||
print *,"N_configurations=",N_configuration
|
||||
print *,"n_core_orb=",n_core_orb
|
||||
! initialization
|
||||
psi_coef_cfg_out(:,1) = 0.d0
|
||||
|
||||
integer s, bfIcfg
|
||||
integer countcsf
|
||||
countcsf = 0
|
||||
integer countdet
|
||||
countdet = 0
|
||||
integer istate
|
||||
istate = 1
|
||||
phasedet = 1.0d0
|
||||
do i = 1,N_configuration
|
||||
startdet = psi_configuration_to_psi_det(1,i)
|
||||
enddet = psi_configuration_to_psi_det(2,i)
|
||||
ndetI = enddet-startdet+1
|
||||
|
||||
allocate(tempCoeff(ndetI))
|
||||
countdet = 1
|
||||
do j = startdet, enddet
|
||||
Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j))
|
||||
Ibeta = psi_det(1,2,psi_configuration_to_psi_det_data(j))
|
||||
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
|
||||
!print *,">>",Ialpha,Ibeta,phasedet
|
||||
tempCoeff(countdet) = psi_coef(psi_configuration_to_psi_det_data(j), istate)*phasedet
|
||||
!tempCoeff(countdet) = psi_coef(psi_configuration_to_psi_det_data(j), istate)
|
||||
norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
|
||||
countdet += 1
|
||||
enddo
|
||||
|
||||
!print *,"dimcoef=",bfIcfg,norm_det1
|
||||
!call printMatrix(tempCoeff,ndetI,1)
|
||||
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
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))))
|
||||
|
||||
! perhaps blocking with CFGs of same seniority
|
||||
! can be more efficient
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
|
||||
!print *,"csftodetdim=",bfIcfg,ndetI
|
||||
!call printMatrix(tempBuffer,bfIcfg,ndetI)
|
||||
|
||||
call dgemm('N','N', bfIcfg, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_cfg_out(countcsf+1,1), size(psi_coef_cfg_out,1))
|
||||
|
||||
deallocate(tempCoeff)
|
||||
deallocate(tempBuffer)
|
||||
psi_config_data(i,1) = countcsf + 1
|
||||
countcsf += bfIcfg
|
||||
psi_config_data(i,2) = countcsf
|
||||
enddo
|
||||
print *,"Norm det=",norm_det1, size(psi_coef_cfg_out,1), " Dim csf=", countcsf
|
||||
|
||||
end subroutine convertWFfromDETtoCSF
|
||||
|
||||
subroutine convertWFfromCSFtoDET(psi_coef_cfg_in, psi_coef_det)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Documentation for convertCSFtoDET
|
||||
! This function converts the wavefunction
|
||||
! in CFG basis to DET basis using the
|
||||
! transformation matrix provided before.
|
||||
END_DOC
|
||||
real*8,intent(in) :: psi_coef_cfg_in(dimBasisCSF,1)
|
||||
real*8,intent(out) :: psi_coef_det(N_det,1)
|
||||
real*8 :: tmp_psi_coef_det(maxDetDimPerBF)
|
||||
integer s, bfIcfg
|
||||
integer countcsf
|
||||
integer countdet
|
||||
integer*8 :: Isomo, Idomo, Ialpha, Ibeta
|
||||
integer :: rows, cols, i, j, k
|
||||
integer :: startdet, enddet
|
||||
integer*8 MS
|
||||
integer ndetI
|
||||
integer :: getNSOMO
|
||||
real*8,dimension(:,:),allocatable :: tempBuffer
|
||||
real*8,dimension(:),allocatable :: tempCoeff
|
||||
real*8 :: phasedet
|
||||
! number of states
|
||||
integer istate
|
||||
istate = 1
|
||||
countcsf = 1
|
||||
countdet = 1
|
||||
print *,"in function convertWFfromCSFtoDET()"
|
||||
|
||||
|
||||
do i = 1,N_configuration
|
||||
startdet = psi_configuration_to_psi_det(1,i)
|
||||
enddet = psi_configuration_to_psi_det(2,i)
|
||||
ndetI = enddet-startdet+1
|
||||
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
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))))
|
||||
|
||||
allocate(tempCoeff(bfIcfg))
|
||||
|
||||
do j = 1,bfIcfg
|
||||
tempCoeff(j) = psi_coef_cfg_in(countcsf,1)
|
||||
countcsf += 1
|
||||
enddo
|
||||
!print *,"dimcoef=",bfIcfg
|
||||
!call printMatrix(tempCoeff,bfIcfg,1)
|
||||
|
||||
! perhaps blocking with CFGs of same seniority
|
||||
! can be more efficient
|
||||
allocate(tempBuffer(bfIcfg,ndetI))
|
||||
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
|
||||
!print *,"csftodetdim=",bfIcfg,ndetI
|
||||
!call printMatrix(tempBuffer,bfIcfg,ndetI)
|
||||
|
||||
!call dgemm('T','N', ndetI, 1, bfIcfg, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_det(countdet,1), size(psi_coef_det,1))
|
||||
call dgemm('T','N', ndetI, 1, bfIcfg, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, tmp_psi_coef_det, size(tmp_psi_coef_det,1))
|
||||
|
||||
!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf,1), 1)
|
||||
|
||||
!print *,"result"
|
||||
!call printMatrix(tmp_psi_coef_det,ndetI,1)
|
||||
|
||||
countdet = 1
|
||||
do j=startdet,enddet
|
||||
Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j))
|
||||
Ibeta = psi_det(1,2,psi_configuration_to_psi_det_data(j))
|
||||
!call debug_spindet(Ialpha,1,1)
|
||||
!call debug_spindet(Ibeta ,1,1)
|
||||
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
|
||||
!print *,">>",Ialpha,Ibeta,phasedet
|
||||
psi_coef_det(psi_configuration_to_psi_det_data(j),1) = tmp_psi_coef_det(countdet)*phasedet
|
||||
countdet += 1
|
||||
enddo
|
||||
|
||||
deallocate(tempCoeff)
|
||||
deallocate(tempBuffer)
|
||||
!countdet += ndetI
|
||||
enddo
|
||||
|
||||
!countdet = 1
|
||||
!tmp_psi_coef_det = psi_coef_det(:,1)
|
||||
!do i=1,N_configuration
|
||||
! startdet = psi_configuration_to_psi_det(1,i)
|
||||
! enddet = psi_configuration_to_psi_det(2,i)
|
||||
! ndetI = enddet-startdet+1
|
||||
! print *,i,">>>",startdet,enddet
|
||||
! do k=1,ndetI
|
||||
! !psi_coef_det(startdet+k-1,1) = tmp_psi_coef_det(countdet)
|
||||
! psi_coef_det(countdet,1) = tmp_psi_coef_det(startdet+k-1)
|
||||
! countdet += 1
|
||||
! enddo
|
||||
!enddo
|
||||
|
||||
print *,"End ncsfs=",countcsf
|
||||
|
||||
end subroutine convertCSFtoDET
|
||||
|
||||
BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
|
||||
&BEGIN_PROVIDER [ integer, rowsmax]
|
||||
&BEGIN_PROVIDER [ integer, colsmax]
|
||||
|
||||
Loading…
Reference in New Issue
Block a user