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First CSF davidson working

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Anthony Scemama 2021-02-17 14:59:25 +01:00
parent 554579492b
commit b87e87b740
11 changed files with 4116 additions and 4 deletions
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49
src/csf/cfgCI_interface.f90 Normal file
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module cfunctions
use, intrinsic :: ISO_C_BINDING
interface
subroutine printcfglist(nint, ncfgs, cfglist) bind(C, name='printCFGList')
import C_INT32_T, C_INT64_T
integer(kind=C_INT32_T) :: nint
integer(kind=C_INT32_T) :: ncfgs
integer(kind=C_INT64_T) :: cfglist(nint,2,ncfgs)
end subroutine printcfglist
end interface
interface
subroutine getApqIJMatrixDims(Isomo, Jsomo, MS, rowsout, colsout) &
bind(C, name='getApqIJMatrixDims')
import C_INT32_T, C_INT64_T
integer(kind=C_INT64_T),value,intent(in) :: Isomo ! CSFI
integer(kind=C_INT64_T),value,intent(in) :: Jsomo ! CSFJ
integer(kind=C_INT64_T),value,intent(in) :: MS ! Ms = 2*Spin
integer(kind=C_INT32_T),intent(out):: rowsout
integer(kind=C_INT32_T),intent(out):: colsout
end subroutine getApqIJMatrixDims
end interface
interface
subroutine getApqIJMatrixDriver(Isomo, Jsomo, orbp, orbq, &
MS, NMO, CSFICSFJApqIJ, rowsmax, colsmax) bind(C, name='getApqIJMatrixDriverArrayInp')
import C_INT32_T, C_INT64_T, C_DOUBLE
integer(kind=C_INT64_T),value,intent(in) :: Isomo
integer(kind=C_INT64_T),value,intent(in) :: Jsomo
integer(kind=C_INT32_T),value,intent(in) :: orbp
integer(kind=C_INT32_T),value,intent(in) :: orbq
integer(kind=C_INT64_T),value,intent(in) :: MS
integer(kind=C_INT64_T),value,intent(in) :: NMO
integer(kind=C_INT32_T),intent(in) :: rowsmax
integer(kind=C_INT32_T),intent(in) :: colsmax
real (kind=C_DOUBLE ),intent(out) :: CSFICSFJApqIJ(rowsmax,colsmax)
!integer(kind=C_INT32_T),dimension(rowApqIJ,colApqIJ) :: ApqIJ
end subroutine getApqIJMatrixDriver
end interface
interface
subroutine getCSFtoDETTransformationMatrix(Isomo,&
MS, rowsmax, colsmax, csftodetmatrix) bind(C, name='convertCSFtoDetBasis')
import C_INT32_T, C_INT64_T, C_DOUBLE
integer(kind=C_INT64_T),value,intent(in) :: Isomo
integer(kind=C_INT64_T),value,intent(in) :: MS
integer(kind=C_INT32_T),intent(in) :: rowsmax
integer(kind=C_INT32_T),intent(in) :: colsmax
real (kind=C_DOUBLE ),intent(out) :: csftodetmatrix(rowsmax,colsmax)
end subroutine getCSFtoDETTransformationMatrix
end interface
end module cfunctions

1763
src/csf/cfgCI_utils.c Normal file
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9
src/csf/configurations.irp.f
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use bitmasks
BEGIN_PROVIDER [ integer, spin_multiplicity ]
implicit none
BEGIN_DOC
! n_alpha - n_beta + 1
END_DOC
spin_multiplicity = elec_alpha_num - elec_beta_num + 1
END_PROVIDER
subroutine configuration_of_det(d,o,Nint)
use bitmasks
implicit none

29
src/csf/connected_to_ref.irp.f Normal file
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integer*8 function configuration_search_key(cfg,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns an integer*8 corresponding to a determinant index for searching.
! The left-most 8 bits contain the number of open shells+1. This ensures that the CSF
! are packed with the same seniority.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: cfg(Nint,2)
integer :: i, n_open_shells
integer*8 :: mask
i = shiftr(elec_alpha_num, bit_kind_shift)+1
configuration_search_key = int(shiftr(ior(cfg(i,1),cfg(i,2)),1)+sum(cfg),8)
mask = X'00FFFFFFFFFFFFFF'
configuration_search_key = iand(mask,configuration_search_key)
n_open_shells = 1
do i=1,Nint
if (cfg(i,1) == 0_bit_kind) cycle
n_open_shells = n_open_shells + popcnt(cfg(i,1))
enddo
mask = n_open_shells
mask = shiftl(mask,56)
configuration_search_key = ior (mask,configuration_search_key)
end

148
src/csf/conversion.irp.f Normal file
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subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
use cfunctions
use bitmasks
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, 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(bit_kind) :: Ialpha(N_int) ,Ibeta(N_int)
integer :: rows, cols, i, j, k
integer :: startdet, enddet
integer :: ndetI
integer :: getNSOMO
double precision,allocatable :: tempBuffer(:,:)
double precision,allocatable :: tempCoeff(:,:)
double precision :: phasedet
integer :: idx
! initialization
psi_coef_cfg_out(:,1) = 0.d0
integer s, bfIcfg
integer countcsf
countcsf = 0
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,N_st))
do j = startdet, enddet
idx = psi_configuration_to_psi_det_data(j)
Ialpha(:) = psi_det(:,1,idx)
Ibeta(:) = psi_det(:,2,idx)
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
do k=1,N_st
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
subroutine convertWFfromCSFtoDET(N_st,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
integer, intent(in) :: N_st
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 :: countcsf
integer(bit_kind) :: Ialpha(N_int), Ibeta(N_int)
integer :: rows, cols, i, j, k
integer :: startdet, enddet
integer :: ndetI
integer :: getNSOMO
double precision,allocatable :: tempBuffer(:,:)
double precision,allocatable :: tempCoeff (:,:)
double precision :: phasedet
integer :: idx
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)
Ibeta(:) = psi_det(:,2,idx)
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
do k=1,N_st
psi_coef_det(idx,k) = tmp_psi_coef_det(j-startdet+1,k) * phasedet
enddo
enddo
deallocate(tempCoeff)
deallocate(tempBuffer)
enddo
end

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src/csf/sigma_vector.irp.f Normal file
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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
! The maximum number of SOMOs for the current calculation.
! required for the calculation of prototype arrays.
END_DOC
NSOMOMax = min(elec_num, cfg_nsomo_max + 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
NBFMax = NCSFMax
maxDetDimPerBF = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2))))
NMO = n_act_orb
integer i,j,k,l
integer startdet,enddet
integer ncfg,ncfgprev
integer NSOMO
integer dimcsfpercfg
integer detDimperBF
real*8 :: coeff
integer MS
integer ncfgpersomo
detDimperBF = 0
MS = elec_alpha_num-elec_beta_num
! number of cfgs = number of dets for 0 somos
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)
enddo
END_PROVIDER
subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
use bitmasks
implicit none
BEGIN_DOC
! Documentation for get_phase_qp_to_cfg
!
! This function converts from (aaaa)(bbbb)
! notation to (ab)(ab)(ab)(ab)
! notation.
! The cfgCI code works in (ab)(ab)(ab)(ab)
! notation throughout.
END_DOC
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 :: 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
enddo
end subroutine get_phase_qp_to_cfg
BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
&BEGIN_PROVIDER [ integer, rowsmax]
&BEGIN_PROVIDER [ integer, colsmax]
use cfunctions
implicit none
BEGIN_DOC
! Documentation for AIJpqMatrixList
! The prototype matrix containing the <I|E_{pq}|J>
! matrices for each I,J somo pair and orb ids.
END_DOC
integer i,j,k,l
integer*8 Isomo, Jsomo, tmpsomo
Isomo = 0
Jsomo = 0
integer rows, cols, nsomoi, nsomoj
rows = -1
cols = -1
integer*8 MS
MS = elec_alpha_num-elec_beta_num
integer nsomomin
nsomomin = elec_alpha_num-elec_beta_num
rowsmax = 0
colsmax = 0
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
! Type
! 1. SOMO -> SOMO
do i = 2-iand(nsomomin,1), NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1
do j = i-2,i-2, 2
Jsomo = ISHFT(1_8,j)-1
if(j .GT. NSOMOMax .OR. j .LT. 0) then
cycle
end if
do k = 1,i
do l = 1,i
! Define Jsomo
if(k.NE.l)then
Jsomo = IBCLR(Isomo, k-1)
Jsomo = IBCLR(Jsomo, l-1)
nsomoi = i
nsomoj = j
else
Isomo = ISHFT(1_8,i)-1
Jsomo = ISHFT(1_8,i)-1
nsomoi = i
nsomoj = i
endif
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
if(rowsmax .LT. rows) then
rowsmax = rows
end if
if(colsmax .LT. cols) then
colsmax = cols
end if
! i -> j
AIJpqMatrixDimsList(nsomoi,nsomoj,1,k,l,1) = rows
AIJpqMatrixDimsList(nsomoi,nsomoj,1,k,l,2) = cols
end do
end do
end do
end do
! Type
! 2. DOMO -> VMO
do i = 0+iand(nsomomin,1), NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1
tmpsomo = ISHFT(1_8,i+2)-1
do j = i+2,i+2, 2
Jsomo = ISHFT(1_8,j)-1
if(j .GT. NSOMOMax .OR. j .LT. 0) then
cycle
end if
do k = 1,j
do l = 1,j
if(k .NE. l) then
Isomo = IBCLR(tmpsomo,k-1)
Isomo = IBCLR(Isomo,l-1)
! Define Jsomo
Jsomo = ISHFT(1_8,j)-1;
nsomoi = i
nsomoj = j
else
Isomo = ISHFT(1_8,j)-1
Isomo = IBCLR(Isomo,1-1)
Isomo = IBCLR(Isomo,j-1)
Jsomo = ISHFT(1_8,j)-1
Isomo = ISHFT(1_8,j)-1
nsomoi = j
nsomoj = j
endif
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
if(rowsmax .LT. rows) then
rowsmax = rows
end if
if(colsmax .LT. cols) then
colsmax = cols
end if
! i -> j
AIJpqMatrixDimsList(nsomoi,nsomoj,2,k,l,1) = rows
AIJpqMatrixDimsList(nsomoi,nsomoj,2,k,l,2) = cols
end do
end do
end do
end do
! Type
! 3. SOMO -> VMO
!print *,"Doing SOMO->VMO"
do i = 2-iand(nsomomin,1), NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1
do j = i,i, 2
Jsomo = ISHFT(1_8,j)-1
if(j .GT. NSOMOMax .OR. j .LE. 0) then
cycle
end if
do k = 1,i
do l = 1,i
if(k .NE. l) then
Isomo = ISHFT(1_8,i+1)-1
Isomo = IBCLR(Isomo,l-1)
Jsomo = ISHFT(1_8,j+1)-1
Jsomo = IBCLR(Jsomo,k-1)
else
Isomo = ISHFT(1_8,i)-1
Jsomo = ISHFT(1_8,j)-1
endif
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
if(rowsmax .LT. rows) then
rowsmax = rows
end if
if(colsmax .LT. cols) then
colsmax = cols
end if
! i -> j
AIJpqMatrixDimsList(i,j,3,k,l,1) = rows
AIJpqMatrixDimsList(i,j,3,k,l,2) = cols
end do
end do
end do
end do
! Type
! 4. DOMO -> VMO
!print *,"Doing DOMO->SOMO"
do i = 2-iand(nsomomin,1), NSOMOMax, 2
do j = i,i, 2
if(j .GT. NSOMOMax .OR. j .LE. 0) then
cycle
end if
do k = 1,i
do l = 1,i
if(k .NE. l) then
Isomo = ISHFT(1_8,i+1)-1
Isomo = IBCLR(Isomo,k+1-1)
Jsomo = ISHFT(1_8,j+1)-1
Jsomo = IBCLR(Jsomo,l-1)
else
Isomo = ISHFT(1_8,i)-1
Jsomo = ISHFT(1_8,j)-1
endif
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
if(rowsmax .LT. rows) then
rowsmax = rows
end if
if(colsmax .LT. cols) then
colsmax = cols
end if
! i -> j
AIJpqMatrixDimsList(i,j,4,k,l,1) = rows
AIJpqMatrixDimsList(i,j,4,k,l,2) = cols
end do
end do
end do
end do
END_PROVIDER
BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,NBFMax,NBFMax)]
use cfunctions
implicit none
BEGIN_DOC
! Documentation for AIJpqMatrixList
! The prototype matrix containing the <I|E_{pq}|J>
! matrices for each I,J somo pair and orb ids.
!
! Due to the different types of excitations which
! include DOMOs and VMOs two prototype DOMOs and two
! prototype VMOs are needed. Therefore
! the 4th and 5th dimensions are NSOMOMax+4 and NSOMOMax+4
! respectively.
!
! The type of excitations are ordered as follows:
! Type 1 - SOMO -> SOMO
! Type 2 - DOMO -> VMO
! Type 3 - SOMO -> VMO
! Type 4 - DOMO -> SOMO
END_DOC
integer i,j,k,l, orbp, orbq, ri, ci
orbp = 0
orbq = 0
integer*8 Isomo, Jsomo, tmpsomo
Isomo = 0
Jsomo = 0
integer rows, cols, nsomoi, nsomoj
rows = -1
cols = -1
integer*8 MS
MS = 0
touch AIJpqMatrixDimsList
real*8,dimension(:,:),allocatable :: meMatrix
integer maxdim
!maxdim = max(rowsmax,colsmax)
! allocate matrix
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
! Type
! 1. SOMO -> SOMO
do i = 2, NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1
do j = i-2,i-2, 2
if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
do k = 1,i
do l = 1,i
! Define Jsomo
if(k .NE. l) then
Jsomo = IBCLR(Isomo, k-1)
Jsomo = IBCLR(Jsomo, l-1)
nsomoi = i
nsomoj = j
else
Isomo = ISHFT(1_8,i)-1
Jsomo = ISHFT(1_8,i)-1
nsomoi = i
nsomoj = i
endif
AIJpqContainer(nsomoi,nsomoj,1,k,l,:,:) = 0.0d0
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
orbp = k
orbq = l
allocate(meMatrix(rows,cols))
meMatrix = 0.0d0
! fill matrix
call getApqIJMatrixDriver(Isomo, &
Jsomo, &
orbp, &
orbq, &
MS, &
NMO, &
meMatrix, &
rows, &
cols)
! i -> j
do ri = 1,rows
do ci = 1,cols
AIJpqContainer(nsomoi,nsomoj,1,k,l,ri,ci) = meMatrix(ri, ci)
end do
end do
deallocate(meMatrix)
end do
end do
end do
end do
! Type
! 2. DOMO -> VMO
do i = 0, NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1
tmpsomo = ISHFT(1_8,i+2)-1
do j = i+2,i+2, 2
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
Jsomo = ISHFT(1_8,j)-1
do k = 1,j
do l = 1,j
if(k .NE. l) then
Isomo = IBCLR(tmpsomo,k-1)
Isomo = IBCLR(Isomo,l-1)
! Define Jsomo
Jsomo = ISHFT(1_8,j)-1;
nsomoi = i
nsomoj = j
else
Isomo = ISHFT(1_8,j)-1
Isomo = IBCLR(Isomo,1-1)
Isomo = IBCLR(Isomo,j-1)
Jsomo = ISHFT(1_8,j)-1
Isomo = ISHFT(1_8,j)-1
nsomoi = j
nsomoj = j
endif
AIJpqContainer(nsomoi,nsomoj,2,k,l,:,:) = 0.0d0
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
orbp = k
orbq = l
allocate(meMatrix(rows,cols))
meMatrix = 0.0d0
! fill matrix
call getApqIJMatrixDriver(Isomo, &
Jsomo, &
orbp, &
orbq, &
MS, &
NMO, &
meMatrix, &
rows, &
cols)
! i -> j
do ri = 1,rows
do ci = 1,cols
AIJpqContainer(nsomoi,nsomoj,2,k,l,ri,ci) = meMatrix(ri, ci)
end do
end do
deallocate(meMatrix)
end do
end do
end do
end do
! Type
! 3. SOMO -> VMO
do i = 2, NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1
do j = i,i, 2
Jsomo = ISHFT(1_8,j)-1
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
do k = 1,i
do l = 1,i
if(k .NE. l) then
Isomo = ISHFT(1_8,i+1)-1
Isomo = IBCLR(Isomo,l-1)
Jsomo = ISHFT(1_8,j+1)-1
Jsomo = IBCLR(Jsomo,k-1)
else
Isomo = ISHFT(1_8,i)-1
Jsomo = ISHFT(1_8,j)-1
endif
AIJpqContainer(i,j,3,k,l,:,:) = 0.0d0
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
orbp = k
orbq = l
allocate(meMatrix(rows,cols))
meMatrix = 0.0d0
! fill matrix
call getApqIJMatrixDriver(Isomo, &
Jsomo, &
orbp, &
orbq, &
MS, &
NMO, &
meMatrix, &
rows, &
cols)
! i -> j
do ri = 1,rows
do ci = 1,cols
AIJpqContainer(i,j,3,k,l,ri,ci) = meMatrix(ri, ci)
end do
end do
deallocate(meMatrix)
end do
end do
end do
end do
! Type
! 4. DOMO -> SOMO
do i = 2, NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1
do j = i,i, 2
Jsomo = ISHFT(1_8,i)-1
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
do k = 1,i
do l = 1,i
if(k .NE. l) then
Isomo = ISHFT(1_8,i+1)-1
Isomo = IBCLR(Isomo,k-1)
Jsomo = ISHFT(1_8,j+1)-1
Jsomo = IBCLR(Jsomo,l+1-1)
else
Isomo = ISHFT(1_8,i)-1
Jsomo = ISHFT(1_8,j)-1
endif
AIJpqContainer(i,j,4,k,l,:,:) = 0.0d0
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
orbp = k
orbq = l
allocate(meMatrix(rows,cols))
meMatrix = 0.0d0
! fill matrix
call getApqIJMatrixDriver(Isomo, &
Jsomo, &
orbp, &
orbq, &
MS, &
NMO, &
meMatrix, &
rows, &
cols)
! i -> j
do ri = 1,rows
do ci = 1,cols
AIJpqContainer(i,j,4,k,l,ri,ci) = meMatrix(ri, ci)
end do
end do
deallocate(meMatrix)
end do
end do
end do
end do
END_PROVIDER
!!!!!!
BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF)]
&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
use cfunctions
use bitmasks
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(bit_kind) :: mask(N_int), Ialpha(N_int),Ibeta(N_int)
integer :: rows, cols, i, j, k
integer :: startdet, enddet
integer*8 MS, Isomo, Idomo
integer ndetI
integer :: getNSOMO
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
! initialization
psi_coef_config = 0.d0
DetToCSFTransformationMatrix(0,:,:) = 1.d0
do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2
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))))
allocate(tempBuffer(bfIcfg,ndetI))
call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
DetToCSFTransformationMatrix(i,1:bfIcfg,1:ndetI) = tempBuffer(1:bfIcfg,1:ndetI)
deallocate(tempBuffer)
enddo
integer s, bfIcfg
integer countcsf
countcsf = 0
integer countdet
countdet = 0
integer idx
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
idx = psi_configuration_to_psi_det_data(j)
Ialpha(:) = psi_det(:,1,idx)
Ibeta(:) = psi_det(:,2,idx)
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
tempCoeff(countdet) = psi_coef(idx, istate)*phasedet
norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
countdet += 1
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, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_config(countcsf+1), size(psi_coef_config,1))
!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf), 1)
deallocate(tempCoeff)
deallocate(tempBuffer)
psi_config_data(i,1) = countcsf + 1
countcsf += bfIcfg
psi_config_data(i,2) = countcsf
enddo
END_PROVIDER

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#include "tree_utils.h"
void buildTree(Tree *bftree,
Node **inode,
int isomo,
int izeros,
int icpl,
int NSOMOMax,
int MSmax){
// Find the maximum parallel couplings 0
// the maximum anti-parallel couplings 1
int zeromax = MSmax + (NSOMOMax-MSmax)/2;
int onemax = NSOMOMax - zeromax;
// Exit condition
if(isomo > NSOMOMax || icpl < 0 || izeros > zeromax ) return;
// If we find a valid BF assign its address
if(isomo == NSOMOMax){
(*inode)->addr = bftree->rootNode->addr;
bftree->rootNode->addr += 1;
return;
}
// Call 0 branch
if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
((*inode)->C0) = malloc(sizeof(Node));
(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
}
else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
// Call 1 branch
if(((*inode)->C1) == NULL && icpl-1 >= 0){
((*inode)->C1) = malloc(sizeof(Node));
(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
}
else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
return;
}
void buildTreeDriver(Tree *bftree, int NSOMO, int MS, int *NBF){
int isomo = 0; // counts the total number of SOMO's
int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
int icpl = 0; // keep track of the ith ms (cannot be -ve)
int addr = 0; // Counts the total BF's
buildTree(bftree, &(bftree->rootNode), isomo, izeros, icpl, NSOMO, MS);
*NBF = bftree->rootNode->addr;
}
void getIthBF(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
// Exit condition
if(foundBF) return;
if(isomo > NSOMOMax) return;
if(inode == NULL) return;
if(isomo == NSOMOMax){
if(inode->addr == getaddr){
for(int i = NSOMOMax-1; i > -1; i--){
vecBF[i] = inode->cpl;
inode = inode->PREV;
}
foundBF = true;
return;
}
}
// Recurse to C0
if(inode->C0 != NULL){
getIthBF(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
// Recurse to C1
if(inode->C1 != NULL){
getIthBF(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
return;
}
void getIthBFDriver(Tree *bftree, int NSOMOMax, int getaddr, int *vecBF){
int isomo = 0;
bool foundBF = false;
getIthBF((bftree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
}
void genDets(Tree *dettree,
Node **inode,
int isomo,
int izeros,
int icpl,
int NSOMOMax,
int MSmax){
// Find the maximum parallel couplings 0
// the maximum anti-parallel couplings 1
int zeromax = MSmax + (NSOMOMax-MSmax)/2;
int onemax = NSOMOMax - zeromax;
// Exit condition
if(isomo > NSOMOMax || izeros > zeromax || abs(icpl) > onemax) return;
// If we find a valid BF assign its address
if(isomo == NSOMOMax){
(*inode)->addr = dettree->rootNode->addr;
dettree->rootNode->addr += 1;
return;
}
// Call 0 branch
if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
((*inode)->C0) = malloc(sizeof(Node));
(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
}
else genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
// Call 1 branch
if(((*inode)->C1) == NULL && abs(icpl+1) <= onemax){
((*inode)->C1) = malloc(sizeof(Node));
(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
}
else genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
return;
}
void genDetsDriver(Tree *dettree, int NSOMO, int MS, int *Ndets){
int isomo = 0; // counts the total number of SOMO's
int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
int icpl = 0; // keep track of the ith ms (cannot be -ve)
int addr = 0; // Counts the total BF's
genDets(dettree, &(dettree->rootNode), isomo, izeros, icpl, NSOMO, MS);
*Ndets = dettree->rootNode->addr;
}
void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
// Exit condition
if(foundBF) return;
if(isomo > NSOMOMax) return;
if(inode == NULL) return;
if(isomo == NSOMOMax){
if(inode->addr == getaddr){
for(int i = NSOMOMax-1; i > -1; i--){
vecBF[i] = inode->cpl;
inode = inode->PREV;
}
foundBF = true;
return;
}
}
// Recurse to C0
if(inode->C0 != NULL){
getIthDet(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
// Recurse to C1
if(inode->C1 != NULL){
getIthDet(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
return;
}
void getIthDetDriver(Tree *dettree, int NSOMOMax, int getaddr, int *vecBF){
int isomo = 0;
bool foundBF = false;
getIthDet((dettree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
}
void findAddofDet(Node *inode, int isomo, bool foundDet, int NSOMOMax, int *inpdet, int *addr){
// Exit condition
if(foundDet) return;
if(isomo == NSOMOMax){
foundDet = true;
*addr = inode->addr;
return;
}
// Recurse to C0
if(inpdet[isomo] == 0){
if(inode->C0 != NULL){
findAddofDet(inode->C0, isomo+1, foundDet, NSOMOMax, inpdet, addr);
}
else{
*addr = -1;
return;
}
}
else{
// Recurse to C1
if(inode->C1 != NULL){
findAddofDet(inode->C1, isomo+1, foundDet, NSOMOMax, inpdet, addr);
}
else{
*addr = -1;
return;
}
}
return;
}
void findAddofDetDriver(Tree *dettree, int NSOMOMax, int *inpdet, int *addr){
*addr = -1;
int isomo = 0;
bool foundDet = false;
findAddofDet((dettree->rootNode), isomo, foundDet, NSOMOMax, inpdet, addr);
}
void getDetlist(Node *inode, int isomo, int NSOMOMax, int *vecBF, int *detlist){
// Exit condition
if(isomo > NSOMOMax) return;
if(inode == NULL) return;
if(isomo == NSOMOMax){
int idet=0;
for(int k=0;k<NSOMOMax;k++){
if(vecBF[k] == 1) idet = idet | (1<<(NSOMOMax-1-k));
}
detlist[inode->addr]=idet;
return;
}
// Recurse to C0
if(inode->C0 != NULL){
vecBF[isomo] = 0;
getDetlist(inode->C0, isomo+1, NSOMOMax, vecBF, detlist);
}
// Recurse to C1
if(inode->C1 != NULL){
vecBF[isomo] = 1;
getDetlist(inode->C1, isomo+1, NSOMOMax, vecBF, detlist);
}
return;
}
void getDetlistDriver(Tree *dettree, int NSOMOMax, int *detlist){
int isomo = 0;
int vecBF[NSOMOMax];
if(dettree->rootNode->addr > 1) getDetlist((dettree->rootNode), isomo, NSOMOMax, vecBF, detlist);
}
void genDetBasis(Tree *dettree, int Isomo, int MS, int *ndets){
int NSOMO=0;
getSetBits(Isomo, &NSOMO);
genDetsDriver(dettree, NSOMO, MS, ndets);
}
void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int colB, double *C, bool transA, bool transB){
int m = rowA;
int k = colA;
int n = colB;
double alpha = 1.0;
double beta = 0.0;
int val = 0;
if (transA) val |= 0x1;
if (transB) val |= 0x2;
switch (val) {
case 0: // notransA, notransB
m = rowA;
n = colB;
k = colA;
cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
m, n, k, alpha, A, k, B, n, beta, C, n);
break;
case 1: // transA, notransB
m = colA;
n = colB;
k = rowA;
cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans,
m, n, k, alpha, A, colA, B, n, beta, C, n);
break;
case 2: // notransA, transB
//m = rowA;
//n = rowB;
//k = colB;
m = rowA;
n = rowB;
k = colA;
cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans,
m, n, k, alpha, A, k, B, colB, beta, C, n);
break;
case 3: // transA, transB
m = colA;
n = rowB;
k = rowA;
cblas_dgemm(CblasRowMajor, CblasTrans, CblasTrans,
m, n, k, alpha, A, colA, B, colB, beta, C, n);
break;
default:
printf("Impossible !!!!\n");
break;
}
}

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#ifndef TREE_UTILS_H
#define TREE_UTILS_H
#include <stdio.h>
#include <stdlib.h>
#include <stdbool.h>
#include <stdint.h>
#include <math.h>
typedef struct bin_node Node;
typedef struct bin_tree Tree;
struct bin_node {
Node *C0;
Node *C1;
Node *PREV;
int addr;
int cpl;
int iSOMO;
};
struct bin_tree {
Node *rootNode;
int NBF;
};
#include "/usr/include/x86_64-linux-gnu/cblas.h"
#define MAX_SOMO 32
void buildTreeDriver(Tree *bftree, int NSOMO, int MS, int *NBF);
void buildTree(Tree *bftree, Node **inode, int isomo, int izeros, int icpl, int NSOMOMax, int MSmax);
void printTreeDriver(Tree *bftree, int NSOMOMax);
void printTree(Node *bftree, int isomo, int NSOMOMax, int *vecBF);
void getIthBF(Node *node, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF);
void getIthBFDriver(Tree *bftree, int NSOMOMax, int getaddr, int *vecBF);
void getBFIndexList(int NSOMO, int *BF1, int *IdxListBF1);
void getIslands(int NSOMO, int *BF1, int *BF2, int *nislands, int *phasefactor);
void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOMO);
void getSetBits(int64_t n, int *nsetbits);
void getOverlapMatrix(int64_t Isomo, int64_t MS, double **overlapMatrixptr, int *rows, int *cols, int *NSOMOout);
void getOverlapMatrix_withDet(double *bftodetmatrixI, int rowsbftodetI, int colsbftodetI, int64_t Isomo, int64_t MS, double **overlapMatrixI, int *rowsI, int *colsI, int *NSOMO);
void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix);
void calculateMETypeSOMOSOMO(int *BF1, int *BF2, int moi, int moj, double *factor, int *phasefactor);
void getOneElMETypeSOMOSOMO(int64_t Isomo, int64_t Jsomos, int moi, int moj, int MS, double **oneElMatrixElementsptr, int *rows, int *cols);
/***********************
Determinant Tree utils
***********************/
void genDets(Tree *dettree,
Node **inode,
int isomo,
int izeros,
int icpl,
int NSOMOMax,
int MSmax);
void genDetsDriver(Tree *dettree, int NSOMO, int MS, int *Ndets);
void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF);
void getIthDetDriver(Tree *dettree, int NSOMOMax, int getaddr, int *vecBF);
void getDetlistDriver(Tree *dettree, int NSOMOMax, int *detlist);
void findAddofDet(Node *inode, int isomo, bool foundDet, int NSOMOMax, int *inpdet, int *addr);
void findAddofDetDriver(Tree *dettree, int NSOMOMax, int *inpdet, int *addr);
/************************/
void genDetBasis(Tree *dettree, int Isomo, int MS, int *ndets);
void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowvec);
void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *rows, int *cols);
// Misc utils
void int_to_bin_digit(int64_t in, int count, int* out);
void printRealMatrix(double *orthoMatrix, int rows, int cols);
void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int colB, double *C, bool transA, bool transB);
void get_phase_cfg_to_qp_inpList(int *inpdet, int NSOMO, int *phaseout);
void get_phase_cfg_to_qp_inpInt(int inpdet, double *phaseout);
#endif

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use bitmasks
use f77_zmq
subroutine davidson_csf_slave_inproc(i)
implicit none
integer, intent(in) :: i
call davidson_csf_run_slave(1,i)
end
subroutine davidson_csf_slave_tcp(i)
implicit none
integer, intent(in) :: i
call davidson_csf_run_slave(0,i)
end
subroutine davidson_csf_run_slave(thread,iproc)
use f77_zmq
implicit none
BEGIN_DOC
! Slave routine for Davidson's diagonalization.
END_DOC
integer, intent(in) :: thread, iproc
integer :: worker_id, task_id, blockb
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
integer, external :: connect_to_taskserver
integer :: doexit, send, receive
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
doexit = 0
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
doexit=1
endif
IRP_IF MPI
include 'mpif.h'
integer :: ierr
send = doexit
call MPI_AllReduce(send, receive, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
doexit=1
endif
doexit = receive
IRP_ENDIF
if (doexit>0) then
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)