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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)
return
endif
zmq_socket_push = new_zmq_push_socket(thread)
call davidson_csf_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id)
integer, external :: disconnect_from_taskserver
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
call sleep(1)
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
print *, irp_here, ': disconnect failed'
continue
endif
endif
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push)
end subroutine
subroutine davidson_csf_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
use f77_zmq
implicit none
integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket
integer(ZMQ_PTR),intent(in) :: zmq_socket_push
integer,intent(in) :: worker_id, N_st, sze
integer :: task_id
character*(512) :: msg
integer :: imin, imax, ishift, istep
integer, allocatable :: psi_det_read(:,:,:)
double precision, allocatable :: v_t(:,:), u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_t
! Get wave function (u_t)
! -----------------------
integer :: rc, ni, nj
integer*8 :: rc8
integer :: N_states_read, N_det_read, psi_det_size_read
integer :: N_det_selectors_read, N_det_generators_read
integer, external :: zmq_get_dvector
integer, external :: zmq_get_dmatrix
PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
PROVIDE ref_bitmask_energy nproc
PROVIDE mpi_initialized
allocate(u_t(N_st,N_det))
! Warning : dimensions are modified for efficiency, It is OK since we get the
! full matrix
if (size(u_t,kind=8) < 8388608_8) then
ni = size(u_t)
nj = 1
else
ni = 8388608
nj = int(size(u_t,kind=8)/8388608_8,4) + 1
endif
do while (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1)
print *, 'mpi_rank, N_states_diag, N_det'
print *, mpi_rank, N_states_diag, N_det
stop 'u_t'
enddo
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call broadcast_chunks_double(u_t,size(u_t,kind=8))
IRP_ENDIF
! Run tasks
! ---------
logical :: sending
sending=.False.
allocate(v_t(N_st,N_det))
do
integer, external :: get_task_from_taskserver
integer, external :: task_done_to_taskserver
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then
exit
endif
if(task_id == 0) exit
read (msg,*) imin, imax, ishift, istep
integer :: k
do k=imin,imax
v_t(:,k) = 0.d0
enddo
call H_u_0_nstates_openmp_work(v_t,u_t,N_st,N_det,imin,imax,ishift,istep)
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
print *, irp_here, 'Unable to send task_done'
endif
call davidson_push_results_async_recv(zmq_socket_push, sending)
call davidson_csf_push_results_async_send(zmq_socket_push, v_t, imin, imax, task_id, sending)
end do
deallocate(u_t,v_t)
call davidson_push_results_async_recv(zmq_socket_push, sending)
end subroutine
subroutine davidson_csf_push_results(zmq_socket_push, v_t, imin, imax, task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Push the results of $H | U \rangle$ from a worker to the master.
END_DOC
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
integer ,intent(in) :: task_id, imin, imax
double precision ,intent(in) :: v_t(N_states_diag,N_det)
integer :: rc, sz
integer*8 :: rc8
sz = (imax-imin+1)*N_states_diag
rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push task_id'
rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push imin'
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'
! Activate is zmq_socket_push is a REQ
IRP_IF ZMQ_PUSH
IRP_ELSE
character*(2) :: ok
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
if ((rc /= 2).and.(ok(1:2)/='ok')) then
print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
stop -1
endif
IRP_ENDIF
end subroutine
subroutine davidson_csf_push_results_async_send(zmq_socket_push, v_t, imin, imax, task_id,sending)
use f77_zmq
implicit none
BEGIN_DOC
! Push the results of $H | U \rangle$ from a worker to the master.
END_DOC
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
integer ,intent(in) :: task_id, imin, imax
double precision ,intent(in) :: v_t(N_states_diag,N_det)
logical ,intent(inout) :: sending
integer :: rc, sz
integer*8 :: rc8
if (sending) then
print *, irp_here, ': sending=true'
stop -1
endif
sending = .True.
sz = (imax-imin+1)*N_states_diag
rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push task_id'
rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push imin'
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'
end subroutine
subroutine davidson_csf_pull_results(zmq_socket_pull, v_t, imin, imax, task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Pull the results of $H | U \rangle$ on the master.
END_DOC
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
integer ,intent(out) :: task_id, imin, imax
double precision ,intent(out) :: v_t(N_states_diag,N_det)
integer :: rc, sz
integer*8 :: rc8
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if(rc /= 4) stop 'davidson_csf_pull_results failed to pull task_id'
rc = f77_zmq_recv( zmq_socket_pull, imin, 4, 0)
if(rc /= 4) stop 'davidson_csf_pull_results failed to pull imin'
rc = f77_zmq_recv( zmq_socket_pull, imax, 4, 0)
if(rc /= 4) stop 'davidson_csf_pull_results failed to pull imax'
sz = (imax-imin+1)*N_states_diag
rc8 = f77_zmq_recv8( zmq_socket_pull, v_t(1,imin), 8_8*sz, 0)
if(rc8 /= 8*sz) stop 'davidson_csf_pull_results failed to pull v_t'
! Activate if zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
if (rc /= 2) then
print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
stop -1
endif
IRP_ENDIF
end subroutine
subroutine davidson_csf_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, sze, N_st)
use f77_zmq
implicit none
BEGIN_DOC
! Routine collecting the results of the workers in Davidson's algorithm.
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(in) :: sze, N_st
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
double precision ,intent(inout) :: v0(sze, N_st)
integer :: more, task_id, imin, imax
double precision, allocatable :: v_t(:,:)
logical :: sending
integer :: i,j
integer, external :: zmq_delete_task_async_send
integer, external :: zmq_delete_task_async_recv
allocate(v_t(N_st,N_det))
v0 = 0.d0
more = 1
sending = .False.
do while (more == 1)
call davidson_csf_pull_results(zmq_socket_pull, v_t, imin, imax, task_id)
if (zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending) == -1) then
stop 'davidson: Unable to delete task (send)'
endif
do j=1,N_st
do i=imin,imax
v0(i,j) = v0(i,j) + v_t(j,i)
enddo
enddo
if (zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
stop 'davidson: Unable to delete task (recv)'
endif
end do
deallocate(v_t)
end subroutine
subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
use omp_lib
use bitmasks
use f77_zmq
implicit none
BEGIN_DOC
! Computes $v_0 = H | u_0\rangle$
!
! n : number of determinants
!
! H_jj : array of $\langle j | H | j \rangle$
END_DOC
integer, intent(in) :: N_st, sze
double precision, intent(out) :: v_0(sze,N_st)
double precision, intent(inout):: u_0(sze,N_st)
integer :: i,j,k
integer :: ithread
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
PROVIDE ref_bitmask_energy nproc
PROVIDE mpi_initialized
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson')
! integer :: N_states_diag_save
! N_states_diag_save = N_states_diag
! N_states_diag = N_st
if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_states_diag on ZMQ server'
endif
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
energy = 0.d0
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
stop 'Unable to put energy on ZMQ server'
endif
! Create tasks
! ============
integer :: istep, imin, imax, ishift, ipos
integer, external :: add_task_to_taskserver
integer, parameter :: tasksize=20000
character*(100000) :: task
istep=1
ishift=0
imin=1
ipos=1
do imin=1,N_det,tasksize
imax = min(N_det,imin-1+tasksize)
if (imin==1) then
istep = 2
else
istep = 1
endif
do ishift=0,istep-1
write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
ipos = ipos+50
if (ipos > 100000-50) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task'
endif
ipos=1
endif
enddo
enddo
if (ipos > 1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task'
endif
ipos=1
endif
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo
call dtranspose( &
u_0, &
size(u_0, 1), &
u_t, &
size(u_t, 1), &
N_det, N_st)
ASSERT (N_st == N_states_diag)
ASSERT (sze >= N_det)
integer :: rc, ni, nj
integer*8 :: rc8
double precision :: energy(N_st)
integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag
integer, external :: zmq_put_dmatrix
if (size(u_t) < 8388608) then
ni = size(u_t)
nj = 1
else
ni = 8388608
nj = size(u_t)/8388608 + 1
endif
! Warning : dimensions are modified for efficiency, It is OK since we get the
! full matrix
if (zmq_put_dmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then
stop 'Unable to put u_t on ZMQ server'
endif
deallocate(u_t)
integer, external :: zmq_set_running
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Failed in zmq_set_running'
endif
call omp_set_max_active_levels(4)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then
call davidson_csf_collector(zmq_to_qp_run_socket, zmq_socket_pull, v_0, N_det, N_st)
else
call davidson_csf_slave_inproc(1)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'davidson')
!$OMP PARALLEL
!$OMP SINGLE
do k=1,N_st
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
!$OMP END TASK
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
!$OMP END TASK
enddo
!$OMP END SINGLE
!$OMP TASKWAIT
!$OMP END PARALLEL
! N_states_diag = N_states_diag_save
! SOFT_TOUCH N_states_diag
end

582
src/davidson/diagonalization_hcsf_dressed.irp.f Normal file
View File

@ -0,0 +1,582 @@
subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
use bitmasks
implicit none
BEGIN_DOC
! Davidson diagonalization.
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, sze_csf, N_st, N_st_diag, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
integer, intent(in) :: dressing_state
logical, intent(out) :: converged
double precision, allocatable :: H_jj(:)
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
integer :: i,k
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_two_e_integrals_in_map
allocate(H_jj(sze))
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,H_jj, dets_in,Nint) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(static)
do i=2,sze
H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint)
enddo
!$OMP END DO
!$OMP END PARALLEL
if (dressing_state > 0) then
do k=1,N_st
do i=1,sze
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
enddo
enddo
endif
call davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
deallocate(H_jj)
end
subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N_st,N_st_diag_in,Nint,dressing_state,converged)
use bitmasks
use mmap_module
implicit none
BEGIN_DOC
! Davidson diagonalization with specific diagonal elements of the H matrix
!
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, sze_csf, N_st, N_st_diag_in, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
integer, intent(in) :: dressing_state
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
double precision, intent(out) :: energies(N_st_diag_in)
integer :: iter, N_st_diag
integer :: i,j,k,l,m
logical, intent(inout) :: converged
double precision, external :: u_dot_v, u_dot_u
integer :: k_pairs, kl
integer :: iter2, itertot
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
double precision, allocatable :: s_tmp(:,:)
double precision :: diag_h_mat_elem
double precision, allocatable :: residual_norm(:)
character*(16384) :: write_buffer
double precision :: to_print(2,N_st)
double precision :: cpu, wall
integer :: shift, shift2, itermax, istate
double precision :: r1, r2, alpha
logical :: state_ok(N_st_diag_in*davidson_sze_max)
integer :: nproc_target
integer :: order(N_st_diag_in)
double precision :: cmax
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
double precision, pointer :: W(:,:), W_csf(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
include 'constants.include.F'
N_st_diag = N_st_diag_in
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, S_d, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_full to ', N_st_diag*3
stop -1
endif
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
itertot = 0
if (state_following) then
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
else
allocate(overlap(1,1)) ! avoid 'if' for deallocate
endif
overlap = 0.d0
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2
call write_time(6)
write(6,'(A)') ''
write(6,'(A)') 'Davidson Diagonalization'
write(6,'(A)') '------------------------'
write(6,'(A)') ''
! Find max number of cores to fit in memory
! -----------------------------------------
nproc_target = nproc
double precision :: rss
integer :: maxab
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
m=1
disk_based = .False.
call resident_memory(rss)
do
r1 = 8.d0 * &! bytes
( dble(sze)*(N_st_diag*itermax) &! U
+ 1.0d0*dble(sze*m)*(N_st_diag*itermax) &! W
+ 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp
+ 1.d0*(N_st_diag*itermax) &! lambda
+ 1.d0*(N_st_diag) &! residual_norm
! In H_u_0_nstates_zmq
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on collector
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on slave
+ 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_*
+ nproc_target * &! In OMP section
( 1.d0*(N_int*maxab) &! buffer
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
) / 1024.d0**3
if (nproc_target == 0) then
call check_mem(r1,irp_here)
nproc_target = 1
exit
endif
if (r1+rss < qp_max_mem) then
exit
endif
if (itermax > 4) then
itermax = itermax - 1
else if (m==1.and.disk_based_davidson) then
m=0
disk_based = .True.
itermax = 6
else
nproc_target = nproc_target - 1
endif
enddo
nthreads_davidson = nproc_target
TOUCH nthreads_davidson
call write_int(6,N_st,'Number of states')
call write_int(6,N_st_diag,'Number of states in diagonalization')
call write_int(6,sze,'Number of determinants')
call write_int(6,nproc_target,'Number of threads for diagonalization')
call write_double(6, r1, 'Memory(Gb)')
if (disk_based) then
print *, 'Using swap space to reduce RAM'
endif
!---------------
write(6,'(A)') ''
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = 'Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy Residual '
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = '====='
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') write_buffer(1:6+41*N_st)
if (disk_based) then
! Create memory-mapped files for W and S
type(c_ptr) :: ptr_w, ptr_s
integer :: fd_s, fd_w
call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
8, fd_w, .False., ptr_w)
call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/))
else
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax),)
endif
allocate( &
! Large
U(sze,N_st_diag), &
U_csf(sze_csf,N_st_diag*itermax), &
! Small
h(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
residual_norm(N_st_diag), &
lambda(N_st_diag*itermax))
h = 0.d0
U = 0.d0
y = 0.d0
s_tmp = 0.d0
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
! Davidson iterations
! ===================
converged = .False.
do k=N_st+1,N_st_diag
do i=1,sze
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
enddo
u_in(k,k) = u_in(k,k) + 10.d0
enddo
do k=1,N_st_diag
call normalize(u_in(1,k),sze)
enddo
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
! Make random verctors eigenstates of S2
call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
do while (.not.converged)
itertot = itertot+1
if (itertot == 8) then
exit
endif
do iter=1,itermax-1
shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter
if ((iter > 1).or.(itertot == 1)) then
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
if (disk_based) then
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,shift2)
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,shift2)
else
call ortho_qr(U_csf,size(U_csf,1),sze_csf,shift2)
call ortho_qr(U_csf,size(U_csf,1),sze_csf,shift2)
endif
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
if ((sze > 100000).and.distributed_davidson) then
call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
else
call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
endif
else
! Already computed in update below
continue
endif
if (dressing_state > 0) then
if (N_st == 1) then
l = dressed_column_idx(1)
double precision :: f
f = 1.0d0/psi_coef(l,1)
do istate=1,N_st_diag
do i=1,sze
W(i,istate) += dressing_column_h(i,1) *f * U(l,istate)
W(l,istate) += dressing_column_h(i,1) *f * U(i,istate)
enddo
enddo
else
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
psi_coef, size(psi_coef,1), &
U(1,1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
1.d0, W(1,1), size(W,1))
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
dressing_column_h, size(dressing_column_h,1), &
U(1,1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
1.d0, W(1,1), size(W,1))
endif
endif
call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
call dgemm('T','N', shift2, shift2, sze_csf, &
1.d0, U_csf, size(U_csf,1), W_csf, size(W_csf,1), &
0.d0, h, size(h,1))
! Diagonalize h
! ---------------
call lapack_diag(lambda,y,h,size(h,1),shift2)
! Compute Energy for each eigenvector
! -----------------------------------
call dgemm('N','N',shift2,shift2,shift2, &
1.d0, h, size(h,1), y, size(y,1), &
0.d0, s_tmp, size(s_tmp,1))
call dgemm('T','N',shift2,shift2,shift2, &
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
0.d0, h, size(h,1))
do k=1,shift2
lambda(k) = h(k,k)
enddo
if (state_following) then
overlap = -1.d0
do k=1,shift2
do i=1,shift2
overlap(k,i) = dabs(y(k,i))
enddo
enddo
do k=1,N_st
cmax = -1.d0
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i
endif
enddo
do i=1,N_st_diag
overlap(order(k),i) = -1.d0
enddo
enddo
overlap = y
do k=1,N_st
l = order(k)
if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l)
endif
enddo
do k=1,N_st
overlap(k,1) = lambda(k)
enddo
endif
! Express eigenvectors of h in the csf basis
! ------------------------------------------
call dgemm('N','N', sze_csf, N_st_diag, shift2, &
1.d0, U_csf, size(U_csf,1), y, size(y,1), 0.d0, U_csf(1,shift2+1), size(U_csf,1))
call dgemm('N','N', sze_csf, N_st_diag, shift2, &
1.d0, W_csf, size(W_csf,1), y, size(y,1), 0.d0, W_csf(1,shift2+1), size(W_csf,1))
! Compute residual vector and davidson step
! -----------------------------------------
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift2+1),U)
call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift2+1),W)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag
do i=1,sze
! U_csf(i,shift2+k) = &
! (lambda(k) * U_csf(i,shift2+k) - W_csf(i,shift2+k) ) &
! /max(H_jj_csf(i) - lambda (k),1.d-2)
U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
/max(H_jj(i) - lambda (k),1.d-2)
enddo
enddo
!$OMP END PARALLEL DO
do k=1,N_st
residual_norm(k) = u_dot_u(U(1,k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
enddo
call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift2+1))
if ((itertot>1).and.(iter == 1)) then
!don't print
continue
else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
endif
! Check convergence
if (iter > 1) then
if (threshold_davidson_from_pt2) then
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
else
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
endif
endif
do k=1,N_st
if (residual_norm(k) > 1.d8) then
print *, 'Davidson failed'
stop -1
endif
enddo
if (converged) then
exit
endif
logical, external :: qp_stop
if (qp_stop()) then
converged = .True.
exit
endif
enddo
! Re-contract U and update W
! --------------------------------
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze_csf
W_csf(i,k) = u_in(i,k)
enddo
enddo
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
do k=1,N_st_diag
do i=1,sze_csf
U_csf(i,k) = u_in(i,k)
enddo
enddo
if (disk_based) then
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,N_st_diag)
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,N_st_diag)
else
call ortho_qr(U_csf,size(U_csf,1),sze_csf,N_st_diag)
call ortho_qr(U_csf,size(U_csf,1),sze_csf,N_st_diag)
endif
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
! Adjust the phase
do j=1,N_st_diag
! Find first non-zero
k=1
do while ((k<sze).and.(U(k,j) == 0.d0))
k = k+1
enddo
! Check sign
if (U(k,j) * u_in(k,j) < 0.d0) then
do i=1,sze
W(i,j) = -W(i,j)
enddo
endif
enddo
enddo
call nullify_small_elements(sze,N_st_diag,U,size(U,1),threshold_davidson_pt2)
do k=1,N_st_diag
do i=1,sze
u_in(i,k) = U(i,k)
enddo
enddo
do k=1,N_st_diag
energies(k) = lambda(k)
enddo
write_buffer = '======'
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ==========='
enddo
write(6,'(A)') trim(write_buffer)
write(6,'(A)') ''
call write_time(6)
if (disk_based)then
! Remove temp files
integer, external :: getUnitAndOpen
call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w )
fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r')
close(fd_w,status='delete')
else
deallocate(W, W_csf)
endif
deallocate ( &
residual_norm, &
U, U_csf, overlap, &
h, y, s_tmp, &
lambda &
)
FREE nthreads_davidson
end

8
src/davidson/diagonalize_ci.irp.f
View File

@ -58,9 +58,9 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
if (s2_eig.and.only_expected_s2) then
call davidson_diag_H(psi_det,CI_eigenvectors, &
call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
else
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
size(CI_eigenvectors,1),CI_electronic_energy, &
@ -85,9 +85,9 @@ END_PROVIDER
CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
call davidson_diag_H(psi_det,CI_eigenvectors_tmp, &
call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)