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Now ApqIJcontainer seems to be set up.

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v1j4y 2021-01-29 23:49:12 +01:00
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623
src/determinants/configurations.irp.f
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use bitmasks
subroutine configuration_of_det(d,o,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Transforms a determinant to a configuration
!
! occ(:,1) : Single occupations
!
! occ(:,2) : Double occupations
!
END_DOC
integer ,intent(in) :: Nint
integer(bit_kind),intent(in) :: d(Nint,2)
integer(bit_kind),intent(out) :: o(Nint,2)
integer :: k
do k=1,Nint
o(k,1) = ieor(d(k,1),d(k,2))
o(k,2) = iand(d(k,1),d(k,2))
enddo
end
subroutine configuration_to_dets_size(o,sze,n_alpha,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Number of possible determinants for a given configuration
END_DOC
integer ,intent(in) :: Nint, n_alpha
integer(bit_kind),intent(in) :: o(Nint,2)
integer, intent(out) :: sze
integer :: amax,bmax,k
double precision, external :: binom_func
bmax = 0
amax = n_alpha
do k=1,Nint
bmax += popcnt( o(k,1) )
amax -= popcnt( o(k,2) )
enddo
if (binom_int(bmax, amax) > huge(1)) then
print *, bmax, amax
print *, irp_here, ': Too many determinants to generate'
stop 1
endif
sze = int(binom_int(bmax, amax),4)
end
subroutine configuration_to_dets(o,d,sze,n_alpha,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Generate all possible determinants for a given configuration
!
! Input :
! o : configuration : (doubly occupied, singly occupied)
! sze : Number of produced determinants, computed by `configuration_to_dets_size`
! n_alpha : Number of $\alpha$ electrons
! Nint : N_int
!
! Output:
! d : determinants
!
END_DOC
integer ,intent(in) :: Nint
integer ,intent(in) :: n_alpha ! Number of alpha electrons
integer ,intent(inout) :: sze ! Dimension of the output dets
integer(bit_kind),intent(in) :: o(Nint,2) ! Configurations
integer(bit_kind),intent(out) :: d(Nint,2,sze) ! Output determinants
integer :: i, k, n, ispin, ispin2
! Extract list of singly occupied MOs as (int,pos) pairs
! ------------------------------------------------------
integer :: iint(2*n_alpha), ipos(2*n_alpha)
integer(bit_kind) :: v, t, tt, diff, v_prev
integer :: n_alpha_in_single
n=0
n_alpha_in_single = n_alpha
do i=1,Nint
v = o(i,1)
do while(v /= 0_bit_kind)
n = n+1
iint(n) = i
ipos(n) = trailz(v)
v = iand(v,v-1)
enddo
n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
enddo
v = shiftl(1,n_alpha_in_single) - 1
! Initialize first determinant
d(:,1,1) = o(:,2)
d(:,2,1) = o(:,2)
do k=1,n_alpha_in_single
d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) )
enddo
do k=n_alpha_in_single+1,n
d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) )
enddo
sze = int(binom_int(n,n_alpha_in_single),4)
if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
! Time reversal symmetry
d(:,1,2) = d(:,2,1)
d(:,2,2) = d(:,1,1)
do i=3,sze,2
! Generate next permutation with Anderson's algorithm
v_prev = v
t = ior(v,v-1)
tt = t+1
v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
! Find what has changed between v_prev and v
diff = ieor(v,v_prev)
! Initialize with previous determinant
d(:,1,i) = d(:,1,i-2)
d(:,2,i) = d(:,2,i-2)
! Swap bits only where they have changed from v_prev to v
do while (diff /= 0_bit_kind)
k = trailz(diff)+1
if (btest(v,k-1)) then
d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
else
d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
endif
diff = iand(diff,diff-1_bit_kind)
enddo
! Time reversal symmetry
d(:,1,i+1) = d(:,2,i)
d(:,2,i+1) = d(:,1,i)
enddo
else
do i=2,sze
! Generate next permutation with Anderson's algorithm
v_prev = v
t = ior(v,v-1)
tt = t+1
v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
! Find what has changed between v_prev and v
diff = ieor(v,v_prev)
! Initialize with previous determinant
d(:,1,i) = d(:,1,i-1)
d(:,2,i) = d(:,2,i-1)
! Swap bits only where they have changed from v_prev to v
do while (diff /= 0_bit_kind)
k = trailz(diff)+1
if (btest(v,k-1)) then
d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
else
d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
endif
diff = iand(diff,diff-1_bit_kind)
enddo
enddo
endif
end
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_configuration ]
implicit none
BEGIN_DOC
! Array of the configurations present in the wave function.
!
! psi_configuration(:,1,j) = j-th configuration of the wave function : represents all the single occupations
!
! psi_configuration(:,2,j) = j-th configuration of the wave function : represents all the double occupations
!
! The occ patterns are sorted by :c:func:`configuration_search_key`
END_DOC
integer :: i,j,k
! create
do i = 1, N_det
do k = 1, N_int
psi_configuration(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
psi_configuration(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
enddo
! Sort
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: configuration_search_key
integer(bit_kind), allocatable :: tmp_array(:,:,:)
logical,allocatable :: duplicate(:)
logical :: dup
allocate ( iorder(N_det), duplicate(N_det), bit_tmp(N_det), tmp_array(N_int,2,N_det) )
do i=1,N_det
iorder(i) = i
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
!$OMP PARALLEL DEFAULT(shared) PRIVATE(i,j,k,dup)
!$OMP DO
do i=1,N_det
do k=1,N_int
tmp_array(k,1,i) = psi_configuration(k,1,iorder(i))
tmp_array(k,2,i) = psi_configuration(k,2,iorder(i))
enddo
duplicate(i) = .False.
enddo
!$OMP END DO
! Find duplicates
!$OMP DO
do i=1,N_det-1
if (duplicate(i)) then
cycle
endif
j = i+1
do while (bit_tmp(j)==bit_tmp(i))
if (duplicate(j)) then
j+=1
if (j>N_det) then
exit
endif
cycle
endif
dup = .True.
do k=1,N_int
dup = dup .and. (tmp_array(k,1,i) == tmp_array(k,1,j)) &
.and. (tmp_array(k,2,i) == tmp_array(k,2,j))
enddo
if (dup) then
duplicate(j) = .True.
endif
j = j+1
if (j>N_det) then
exit
endif
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! Copy filtered result
N_configuration=0
do i=1,N_det
if (duplicate(i)) then
cycle
endif
N_configuration += 1
do k=1,N_int
psi_configuration(k,1,N_configuration) = tmp_array(k,1,i)
psi_configuration(k,2,N_configuration) = tmp_array(k,2,i)
enddo
enddo
!- Check
! print *, 'Checking for duplicates in configuration'
! do i=1,N_configuration
! do j=i+1,N_configuration
! duplicate(1) = .True.
! do k=1,N_int
! if (psi_configuration(k,1,i) /= psi_configuration(k,1,j)) then
! duplicate(1) = .False.
! exit
! endif
! if (psi_configuration(k,2,i) /= psi_configuration(k,2,j)) then
! duplicate(1) = .False.
! exit
! endif
! enddo
! if (duplicate(1)) then
! call debug_det(psi_configuration(1,1,i),N_int)
! call debug_det(psi_configuration(1,1,j),N_int)
! stop 'DUPLICATE'
! endif
! enddo
! enddo
! print *, 'No duplicates'
!-
deallocate(iorder,duplicate,bit_tmp,tmp_array)
END_PROVIDER
BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
implicit none
BEGIN_DOC
! Returns the index in psi_configuration of the first cfg with
! the requested seniority
END_DOC
integer :: i, k, s, sold
cfg_seniority_index(:) = -1
sold = -1
do i=1,N_configuration
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
if (s /= sold) then
sold = s
cfg_seniority_index(s) = i
endif
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
implicit none
BEGIN_DOC
! Returns the index of the configuration for each determinant
END_DOC
integer :: i,j,k,r,l
integer*8 :: key, key2
integer(bit_kind) :: occ(N_int,2)
logical :: found
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: configuration_search_key
allocate(bit_tmp(0:N_configuration))
bit_tmp(0) = 0
do i=1,N_configuration
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
enddo
!$OMP PARALLEL DO DEFAULT(SHARED) &
!$OMP PRIVATE(i,k,j,r,l,key,found,occ)
do i=1,N_det
do k = 1, N_int
occ(k,1) = ieor(psi_det(k,1,i),psi_det(k,2,i))
occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
key = configuration_search_key(occ,N_int)
! Binary search
l = 0
r = N_configuration+1
j = shiftr(r-l,1)
do while (j>=1)
j = j+l
if (bit_tmp(j) == key) then
do while (bit_tmp(j) == bit_tmp(j-1))
j = j-1
enddo
do while (bit_tmp(j) == key)
found = .True.
do k=1,N_int
found = found .and. (psi_configuration(k,1,j) == occ(k,1)) &
.and. (psi_configuration(k,2,j) == occ(k,2))
enddo
if (found) then
det_to_configuration(i) = j
exit
endif
j = j+1
enddo
if (found) exit
else if (bit_tmp(j) > key) then
r = j
else
l = j
endif
j = shiftr(r-l,1)
enddo
enddo
!$OMP END PARALLEL DO
deallocate(bit_tmp)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_configuration_Hii, (N_configuration) ]
implicit none
BEGIN_DOC
! $\langle I|H|I \rangle$ where $|I\rangle$ is a configuration.
! This is the minimum $H_{ii}$, where the $|i\rangle$ are the
! determinants of $|I\rangle$.
END_DOC
integer :: j, i
psi_configuration_Hii(:) = huge(1.d0)
do i=1,N_det
j = det_to_configuration(i)
psi_configuration_Hii(j) = min(psi_configuration_Hii(j), psi_det_Hii(i))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, weight_configuration, (N_configuration,N_states) ]
implicit none
BEGIN_DOC
! Weight of the configurations in the wave function
END_DOC
integer :: i,j,k
weight_configuration = 0.d0
do i=1,N_det
j = det_to_configuration(i)
do k=1,N_states
weight_configuration(j,k) += psi_coef(i,k) * psi_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, weight_configuration_average, (N_configuration) ]
implicit none
BEGIN_DOC
! State-average weight of the configurations in the wave function
END_DOC
integer :: i,j,k
weight_configuration_average(:) = 0.d0
do i=1,N_det
j = det_to_configuration(i)
do k=1,N_states
weight_configuration_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration_sorted, (N_int,2,N_configuration) ]
&BEGIN_PROVIDER [ double precision, weight_configuration_average_sorted, (N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order, (N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order_reverse, (N_configuration) ]
implicit none
BEGIN_DOC
! Configurations sorted by weight
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
allocate ( iorder(N_configuration) )
do i=1,N_configuration
weight_configuration_average_sorted(i) = -weight_configuration_average(i)
iorder(i) = i
enddo
call dsort(weight_configuration_average_sorted,iorder,N_configuration)
do i=1,N_configuration
do j=1,N_int
psi_configuration_sorted(j,1,i) = psi_configuration(j,1,iorder(i))
psi_configuration_sorted(j,2,i) = psi_configuration(j,2,iorder(i))
enddo
psi_configuration_sorted_order(iorder(i)) = i
psi_configuration_sorted_order_reverse(i) = iorder(i)
weight_configuration_average_sorted(i) = -weight_configuration_average_sorted(i)
enddo
deallocate(iorder)
END_PROVIDER
subroutine make_s2_eigenfunction
implicit none
integer :: i,j,k
integer :: smax, s
integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:)
integer :: N_det_new, ithread, omp_get_thread_num
integer, parameter :: bufsze = 1000
logical, external :: is_in_wavefunction
logical :: update
update=.False.
call write_int(6,N_configuration,'Number of configurations')
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(N_configuration, psi_configuration, elec_alpha_num,N_int,update) &
!$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k)
N_det_new = 0
call configuration_to_dets_size(psi_configuration(1,1,1),s,elec_alpha_num,N_int)
allocate (d(N_int,2,s+64), det_buffer(N_int,2,bufsze) )
smax = s
ithread=0
!$ ithread = omp_get_thread_num()
!$OMP DO SCHEDULE (dynamic,1000)
do i=1,N_configuration
call configuration_to_dets_size(psi_configuration(1,1,i),s,elec_alpha_num,N_int)
s += 1
if (s > smax) then
deallocate(d)
allocate ( d(N_int,2,s+64) )
smax = s
endif
call configuration_to_dets(psi_configuration(1,1,i),d,s,elec_alpha_num,N_int)
do j=1,s
if ( is_in_wavefunction(d(1,1,j), N_int) ) then
cycle
endif
update = .true.
N_det_new += 1
det_buffer(:,:,N_det_new) = d(:,:,j)
if (N_det_new == bufsze) then
call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread)
N_det_new = 0
endif
enddo
enddo
!$OMP END DO NOWAIT
if (N_det_new > 0) then
call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread)
endif
!$OMP BARRIER
deallocate(d,det_buffer)
!$OMP END PARALLEL
if (update) then
call copy_H_apply_buffer_to_wf
TOUCH N_det psi_coef psi_det psi_configuration N_configuration
endif
call write_time(6)
end
BEGIN_PROVIDER [ integer, dominant_cfg, (N_states) ]
implicit none
BEGIN_DOC
! Configuration of the determinants with the largest weight, for each state
END_DOC
integer :: k
do k=1,N_states
dominant_cfg(k) = det_to_configuration(dominant_det(k))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, N_dominant_dets_of_cfgs ]
implicit none
BEGIN_DOC
! Number of determinants in all dominant determinants
END_DOC
integer :: k, sze
N_dominant_dets_of_cfgs = 0
do k=1,N_states
call configuration_to_dets_size( &
psi_configuration(1,1,dominant_cfg(k)), &
sze, elec_alpha_num, N_int)
N_dominant_dets_of_cfgs += sze
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), dominant_dets_of_cfgs, (N_int,2,N_dominant_dets_of_cfgs) ]
implicit none
BEGIN_DOC
! Configuration of the determinants with the largest weight, for each state
END_DOC
integer :: i,k,sze
i=1
do k=1,N_states
sze = N_dominant_dets_of_cfgs
call configuration_to_dets( &
psi_configuration(1,1,dominant_cfg(k)), &
dominant_dets_of_cfgs(1,1,i), &
sze,elec_alpha_num,N_int)
i += sze
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
implicit none
BEGIN_DOC
! psi_configuration_to_psi_det_data(k) -> i : i is the index of the
! determinant in psi_det
!
! psi_configuration_to_psi_det(1:2,k) gives the first and last index of the
! determinants of configuration k in array psi_configuration_to_psi_det_data.
END_DOC
integer :: i, k, iorder
integer, allocatable :: confs(:)
allocate (confs(N_det))
do i=1,N_det
psi_configuration_to_psi_det_data(i) = i
confs(i) = det_to_configuration(i)
enddo
call isort(confs, psi_configuration_to_psi_det_data, N_det)
k=1
psi_configuration_to_psi_det(1,1) = 1
do i=2,N_det
if (confs(i) /= confs(i-1)) then
psi_configuration_to_psi_det(2,k) = i-1
k = k+1
psi_configuration_to_psi_det(1,k) = i
endif
enddo
psi_configuration_to_psi_det(2,k) = N_det
END_PROVIDER

194
src/determinants/configurations.org
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@ -1,194 +0,0 @@
# -*- mode:org -*-
#+TITLE: CFG-CI
#+AUTHOR: Vijay Gopal Chilkuri
#+FILE: configurations.org
#+EMAIL: vijay.gopal.c@gmail.com
#+OPTIONS: toc:t
#+LATEX_CLASS: article
#+LATEX_HEADER: \usepackage{tabularx}
#+LATEX_HEADER: \usepackage{braket}
#+LATEX_HEADER: \usepackage{minted}
* Configuration based CI
Here we write the main functions that perform the functions necessary for
the Configuration based CI.
There are three main functions required for doing the CI
- Convert wavefunction from determinant basis to configuration state function (CSF) basis
- Apply the Hamiltonian to the wavefunction in CSF basis
- Convert the converged wavefunction back to determinant basis
** TODO[0/3] Convert basis from DET to CSF
The conversion of basis is done by going via bonded functions (BFs).
Importantly, all the CSFs of a chosen configuration (CFG) are kept.
The advantage is that the sigma-vector can be performed efficiently
via BLAS level 3 operations.
- [ ] Write a function to calculate the maximum dimensions required
Prototype array contains the \( <I|\hat{E}_{pq}|J> \) for all possible
CFGs \( I, J\) and all \(4\) types of excitations for all possible model
orbitals \(p,q\). Note that the orbital ids \(p,q\) here do not refer to
the actual MO ids, they simply refer to the orbitals involved in that spefcific
SOMO, for e.g. an excitation of the type [2 2 2 1 1 1 1 0] -> [ 2 2 1 1 1 1 1]
implies an excitation from orbital \(3\) to orbital \(8\) which are the real MO ids.
However, the prototype only concerns the SOMOs like so [2 1 1 1 1 0] -> [ 1 1 1 1 1 1]
therefore \(p,q\) are model space ids \(1,6\).
#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
BEGIN_PROVIDER [ integer*8, NSOMOMax]
&BEGIN_PROVIDER [ integer*8, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
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 = 8
NCSFMax = 14 ! TODO: NCSFs for MS=0
NMO = NSOMOMax ! TODO: remove this
END_PROVIDER
#+end_src
The prototype matrix AIJpqMatrixList has the following dimensions
\(\left(NSOMOMax, NSOMOMax, 4, NSOMOMax, NSOMOMax,NCSFMAx,NCSFMax\right)\) where the first two
indices represent the somos in \(I,J\) followed by the type of excitation and
finally the two model space orbitals \(p,q\).
The dimensions for each Isomo, Jsomo pair are precalculated and stored in the AIJpqMatrixDimsList
variable which is provided here.
#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
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
Isomo = 0
Jsomo = 0
integer*8 rows, cols
rows = -1
cols = -1
integer*8 MS
MS = 0
print *,"NSOMOMax = ",NSOMOMax
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
do i = 2, NSOMOMax, 2
Isomo = ISHFT(1,i)-1
do j = i-2,i+2, 2
Jsomo = ISHFT(1,j)-1
if(j .GT. NSOMOMax .OR. j .LE. 0) then
cycle
end if
do k = 1,NSOMOMax
do l = k,NSOMOMax
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
! i -> j
AIJpqMatrixDimsList(i,j,1,k,l,1) = rows
AIJpqMatrixDimsList(i,j,1,k,l,2) = cols
AIJpqMatrixDimsList(i,j,1,l,k,1) = rows
AIJpqMatrixDimsList(i,j,1,l,k,2) = cols
! j -> i
AIJpqMatrixDimsList(j,i,1,k,l,1) = rows
AIJpqMatrixDimsList(j,i,1,k,l,2) = cols
AIJpqMatrixDimsList(j,i,1,l,k,1) = rows
AIJpqMatrixDimsList(j,i,1,l,k,2) = cols
end do
end do
end do
end do
END_PROVIDER
#+end_src
- [ ] Read the transformation matrix based on the number of SOMOs
We go through all the possible SOMOs and build the matrix-elements \(<I|E_{pq}|I>\) and
store it in the AIJpq container.
#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
BEGIN_PROVIDER [ real*8, AIJpqContainer, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,NSOMOMax,NSOMOMax)]
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, orbp, orbq, ri, ci
orbp = 0
orbq = 0
integer*8 Isomo, Jsomo
Isomo = 0
Jsomo = 0
integer*8 rows, cols
rows = -1
cols = -1
integer*8 MS
MS = 0
real*8,dimension(:),allocatable :: meMatrix
print *,"NSOMOMax = ",NSOMOMax
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
do i = 2, NSOMOMax, 2
Isomo = ISHFT(1,i)-1
do j = i-2,i+2, 2
Jsomo = ISHFT(1,j)-1
if(j .GT. NSOMOMax .OR. j .LE. 0) then
cycle
end if
do k = 1,NSOMOMax
do l = k,NSOMOMax
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
! allocate matrix
allocate(meMatrix(rows*cols))
! fill matrix
call getApqIJMatrixDriver(Isomo, &
Jsomo, &
orbp, &
orbq, &
MS, &
NMO, &
meMatrix, &
rows, &
cols)
print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
! i -> j
do ri = 1,rows
do ci = 1,cols
AIJpqContainer(i,j,1,k,l,ri,ci) = meMatrix(ri*(cols-1) + ci)
end do
end do
end do
end do
end do
end do
END_PROVIDER
#+end_src
- [ ] Perform the conversion by matrix-vector BLAS level 2 call

126
src/determinants/configurations_sigma_vector.irp.f
View File

@ -1,126 +0,0 @@
BEGIN_PROVIDER [ integer*8, NSOMOMax]
&BEGIN_PROVIDER [ integer*8, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
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 = 8
NCSFMax = 14 ! TODO: NCSFs for MS=0
NMO = NSOMOMax ! TODO: remove this
END_PROVIDER
BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
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
Isomo = 0
Jsomo = 0
integer*8 rows, cols
rows = -1
cols = -1
integer*8 MS
MS = 0
print *,"NSOMOMax = ",NSOMOMax
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
do i = 2, NSOMOMax, 2
Isomo = ISHFT(1,i)-1
do j = i-2,i+2, 2
Jsomo = ISHFT(1,j)-1
if(j .GT. NSOMOMax .OR. j .LE. 0) then
cycle
end if
do k = 1,NSOMOMax
do l = k,NSOMOMax
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
! i -> j
AIJpqMatrixDimsList(i,j,1,k,l,1) = rows
AIJpqMatrixDimsList(i,j,1,k,l,2) = cols
AIJpqMatrixDimsList(i,j,1,l,k,1) = rows
AIJpqMatrixDimsList(i,j,1,l,k,2) = cols
! j -> i
AIJpqMatrixDimsList(j,i,1,k,l,1) = rows
AIJpqMatrixDimsList(j,i,1,k,l,2) = cols
AIJpqMatrixDimsList(j,i,1,l,k,1) = rows
AIJpqMatrixDimsList(j,i,1,l,k,2) = cols
end do
end do
end do
end do
END_PROVIDER
BEGIN_PROVIDER [ real*8, AIJpqContainer, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,NSOMOMax,NSOMOMax)]
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, orbp, orbq, ri, ci
orbp = 0
orbq = 0
integer*8 Isomo, Jsomo
Isomo = 0
Jsomo = 0
integer*8 rows, cols
rows = -1
cols = -1
integer*8 MS
MS = 0
real*8,dimension(:),allocatable :: meMatrix
print *,"NSOMOMax = ",NSOMOMax
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
do i = 2, NSOMOMax, 2
Isomo = ISHFT(1,i)-1
do j = i-2,i+2, 2
Jsomo = ISHFT(1,j)-1
if(j .GT. NSOMOMax .OR. j .LE. 0) then
cycle
end if
do k = 1,NSOMOMax
do l = k,NSOMOMax
call getApqIJMatrixDims(Isomo, &
Jsomo, &
MS, &
rows, &
cols)
! allocate matrix
allocate(meMatrix(rows*cols))
! fill matrix
call getApqIJMatrixDriver(Isomo, &
Jsomo, &
orbp, &
orbq, &
MS, &
NMO, &
meMatrix, &
rows, &
cols)
print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
! i -> j
do ri = 1,rows
do ci = 1,cols
AIJpqContainer(i,j,1,k,l,ri,ci) = meMatrix(ri*(cols-1) + ci)
end do
end do
end do
end do
end do
end do
END_PROVIDER