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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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fd56a890b4
@ -44,8 +44,9 @@ via BLAS level 3 operations.
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#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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BEGIN_PROVIDER [ integer*8, NSOMOMax]
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&BEGIN_PROVIDER [ integer*8, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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implicit none
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BEGIN_DOC
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! Documentation for NSOMOMax
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@ -54,6 +55,7 @@ via BLAS level 3 operations.
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END_DOC
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NSOMOMax = 8
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NCSFMax = 14 ! TODO: NCSFs for MS=0
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NMO = NSOMOMax ! TODO: remove this
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END_PROVIDER
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#+end_src
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@ -62,7 +64,9 @@ via BLAS level 3 operations.
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indices represent the somos in \(I,J\) followed by the type of excitation and
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finally the two model space orbitals \(p,q\).
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- [ ] Read the transformation matrix based on the number of SOMOs
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The dimensions for each Isomo, Jsomo pair are precalculated and stored in the AIJpqMatrixDimsList
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variable which is provided here.
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#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
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BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
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@ -117,4 +121,74 @@ via BLAS level 3 operations.
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#+end_src
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- [ ] Read the transformation matrix based on the number of SOMOs
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We go through all the possible SOMOs and build the matrix-elements \(<I|E_{pq}|I>\) and
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store it in the AIJpq container.
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#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
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BEGIN_PROVIDER [ real*8, AIJpqContainer, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,NSOMOMax,NSOMOMax)]
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use cfunctions
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implicit none
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BEGIN_DOC
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! Documentation for AIJpqMatrixList
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! The prototype matrix containing the <I|E_{pq}|J>
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! matrices for each I,J somo pair and orb ids.
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END_DOC
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integer i,j,k,l, orbp, orbq, ri, ci
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orbp = 0
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orbq = 0
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integer*8 Isomo, Jsomo
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Isomo = 0
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Jsomo = 0
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integer*8 rows, cols
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rows = -1
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cols = -1
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integer*8 MS
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MS = 0
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real*8,dimension(:),allocatable :: meMatrix
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print *,"NSOMOMax = ",NSOMOMax
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!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
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do i = 2, NSOMOMax, 2
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Isomo = ISHFT(1,i)-1
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do j = i-2,i+2, 2
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Jsomo = ISHFT(1,j)-1
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if(j .GT. NSOMOMax .OR. j .LE. 0) then
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cycle
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end if
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do k = 1,NSOMOMax
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do l = k,NSOMOMax
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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rows, &
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cols)
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! allocate matrix
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allocate(meMatrix(rows*cols))
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! fill matrix
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call getApqIJMatrixDriver(Isomo, &
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Jsomo, &
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orbp, &
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orbq, &
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MS, &
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NMO, &
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meMatrix, &
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rows, &
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cols)
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print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
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! i -> j
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do ri = 1,rows
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do ci = 1,cols
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AIJpqContainer(i,j,1,k,l,ri,ci) = meMatrix(ri*(cols-1) + ci)
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end do
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end do
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end do
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end do
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end do
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end do
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END_PROVIDER
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#+end_src
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- [ ] Perform the conversion by matrix-vector BLAS level 2 call
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@ -1,5 +1,6 @@
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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BEGIN_PROVIDER [ integer*8, NSOMOMax]
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&BEGIN_PROVIDER [ integer*8, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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implicit none
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BEGIN_DOC
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! Documentation for NSOMOMax
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@ -8,6 +9,7 @@
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END_DOC
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NSOMOMax = 8
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NCSFMax = 14 ! TODO: NCSFs for MS=0
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NMO = NSOMOMax ! TODO: remove this
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
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@ -59,3 +61,66 @@
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [ real*8, AIJpqContainer, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,NSOMOMax,NSOMOMax)]
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use cfunctions
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implicit none
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BEGIN_DOC
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! Documentation for AIJpqMatrixList
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! The prototype matrix containing the <I|E_{pq}|J>
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! matrices for each I,J somo pair and orb ids.
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END_DOC
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integer i,j,k,l, orbp, orbq, ri, ci
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orbp = 0
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orbq = 0
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integer*8 Isomo, Jsomo
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Isomo = 0
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Jsomo = 0
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integer*8 rows, cols
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rows = -1
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cols = -1
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integer*8 MS
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MS = 0
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real*8,dimension(:),allocatable :: meMatrix
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print *,"NSOMOMax = ",NSOMOMax
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!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
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do i = 2, NSOMOMax, 2
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Isomo = ISHFT(1,i)-1
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do j = i-2,i+2, 2
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Jsomo = ISHFT(1,j)-1
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if(j .GT. NSOMOMax .OR. j .LE. 0) then
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cycle
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end if
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do k = 1,NSOMOMax
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do l = k,NSOMOMax
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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rows, &
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cols)
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! allocate matrix
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allocate(meMatrix(rows*cols))
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! fill matrix
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call getApqIJMatrixDriver(Isomo, &
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Jsomo, &
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orbp, &
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orbq, &
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MS, &
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NMO, &
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meMatrix, &
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rows, &
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cols)
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print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
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! i -> j
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do ri = 1,rows
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do ci = 1,cols
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AIJpqContainer(i,j,1,k,l,ri,ci) = meMatrix(ri*(cols-1) + ci)
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end do
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end do
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end do
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end do
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end do
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end do
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END_PROVIDER
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