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Updated conversion.

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v1j4y 2021-03-01 13:41:10 +01:00
parent e166d0646a
commit 67f59ba52a
2 changed files with 36 additions and 228 deletions
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17
src/csf/conversion.irp.f
View File

@ -10,7 +10,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
integer, intent(in) :: N_st integer, intent(in) :: N_st
double precision, intent(in) :: psi_coef_det_in(N_det,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) 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(bit_kind) :: Ialpha(N_int) ,Ibeta(N_int)
integer :: rows, cols, i, j, k integer :: rows, cols, i, j, k
integer :: startdet, enddet integer :: startdet, enddet
@ -65,7 +65,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
countcsf += bfIcfg countcsf += bfIcfg
enddo enddo
end end subroutine convertWFfromDETtoCSF
subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det) subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
@ -88,11 +88,11 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
integer :: ndetI integer :: ndetI
integer :: getNSOMO integer :: getNSOMO
double precision,allocatable :: tempBuffer(:,:) double precision,allocatable :: tempBuffer(:,:)
double precision,allocatable :: tempCoeff (:,:) double precision,allocatable :: tempCoeff(:,:)
double precision :: phasedet double precision :: phasedet
integer :: idx integer :: idx
countcsf = 0 countcsf = 0
do i = 1,N_configuration do i = 1,N_configuration
startdet = psi_configuration_to_psi_det(1,i) startdet = psi_configuration_to_psi_det(1,i)
@ -138,11 +138,4 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
deallocate(tempBuffer) deallocate(tempBuffer)
enddo enddo
end end subroutine convertCSFtoDET

213
src/csf/sigma_vector.irp.f
View File

@ -2,7 +2,7 @@
&BEGIN_PROVIDER [ integer, NCSFMax] &BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO] &BEGIN_PROVIDER [ integer*8, NMO]
&BEGIN_PROVIDER [ integer, NBFMax] &BEGIN_PROVIDER [ integer, NBFMax]
&BEGIN_PROVIDER [ integer, dimBasisCSF] &BEGIN_PROVIDER [ integer, n_CSF]
&BEGIN_PROVIDER [ integer, maxDetDimPerBF] &BEGIN_PROVIDER [ integer, maxDetDimPerBF]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -29,7 +29,7 @@
MS = elec_alpha_num-elec_beta_num MS = elec_alpha_num-elec_beta_num
!print *,"NSOMOMax=",NSOMOMax, cfg_seniority_index(0) !print *,"NSOMOMax=",NSOMOMax, cfg_seniority_index(0)
! number of cfgs = number of dets for 0 somos ! 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) ncfgprev = cfg_seniority_index(0)
do i = 0-iand(MS,1)+2, NSOMOMax,2 do i = 0-iand(MS,1)+2, NSOMOMax,2
if(cfg_seniority_index(i) .EQ. -1)then if(cfg_seniority_index(i) .EQ. -1)then
@ -40,8 +40,8 @@
ncfg = ncfgpersomo - ncfgprev ncfg = ncfgpersomo - ncfgprev
!detDimperBF = max(1,nint((binom(i,(i+1)/2)))) !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)))) dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
dimBasisCSF += ncfg * dimcsfpercfg n_CSF += ncfg * dimcsfpercfg
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", dimBasisCSF !print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
!if(cfg_seniority_index(i+2) == -1) EXIT !if(cfg_seniority_index(i+2) == -1) EXIT
!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF !if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
ncfgprev = cfg_seniority_index(i) ncfgprev = cfg_seniority_index(i)
@ -50,8 +50,8 @@
ncfgpersomo = N_configuration + 1 ncfgpersomo = N_configuration + 1
ncfg = ncfgpersomo - ncfgprev ncfg = ncfgpersomo - ncfgprev
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1)))) dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
dimBasisCSF += ncfg * dimcsfpercfg n_CSF += ncfg * dimcsfpercfg
!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", dimBasisCSF !print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
endif endif
END_PROVIDER 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) :: Ialpha(N_int)
integer(bit_kind),intent(in) :: Ibeta(N_int) integer(bit_kind),intent(in) :: Ibeta(N_int)
real*8,intent(out) :: phaseout 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 :: nbetas
integer :: count, k 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, 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_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 use cfunctions
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -119,7 +119,8 @@ end subroutine get_phase_qp_to_cfg
! Provides the matrix of transformatons for the ! Provides the matrix of transformatons for the
! conversion between determinant to CSF basis (in BFs) ! conversion between determinant to CSF basis (in BFs)
END_DOC 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 :: rows, cols, i, j, k
integer :: startdet, enddet integer :: startdet, enddet
integer*8 MS integer*8 MS
@ -132,7 +133,7 @@ end subroutine get_phase_qp_to_cfg
MS = elec_alpha_num - elec_beta_num MS = elec_alpha_num - elec_beta_num
print *,"Maxbfdim=",NBFMax print *,"Maxbfdim=",NBFMax
print *,"Maxdetdim=",maxDetDimPerBF print *,"Maxdetdim=",maxDetDimPerBF
print *,"dimBasisCSF=",dimBasisCSF print *,"n_CSF=",n_CSF
print *,"N_configurations=",N_configuration print *,"N_configurations=",N_configuration
print *,"n_core_orb=",n_core_orb print *,"n_core_orb=",n_core_orb
! initialization ! initialization
@ -167,8 +168,8 @@ end subroutine get_phase_qp_to_cfg
allocate(tempCoeff(ndetI)) allocate(tempCoeff(ndetI))
countdet = 1 countdet = 1
do j = startdet, enddet do j = startdet, enddet
Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j)) Ialpha = psi_det(:,1,psi_configuration_to_psi_det_data(j))
Ibeta = psi_det(1,2,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(Ialpha,1,1)
!call debug_spindet(Ibeta ,1,1) !call debug_spindet(Ibeta ,1,1)
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet) call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
@ -211,192 +212,6 @@ end subroutine get_phase_qp_to_cfg
END_PROVIDER 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, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
&BEGIN_PROVIDER [ integer, rowsmax] &BEGIN_PROVIDER [ integer, rowsmax]
&BEGIN_PROVIDER [ integer, colsmax] &BEGIN_PROVIDER [ integer, colsmax]