mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
Latest working CPU version
This commit is contained in:
Anthony Scemama
parent
50c73e2de4
commit
6683245273
@ -1,6 +1,6 @@
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use bitmasks
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use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,elec_num)]
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BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,mo_num*(mo_num))]
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&BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ]
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&BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ]
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implicit none
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implicit none
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!use bitmasks
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!use bitmasks
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@ -572,117 +572,3 @@ END_PROVIDER
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enddo
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enddo
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end function getNSOMO
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end function getNSOMO
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subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmodel)
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implicit none
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BEGIN_DOC
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! This function converts the orbital ids
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! in real space to those used in model space
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! in order to identify the matrices required
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! for the calculation of MEs.
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!
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! The type of excitations are ordered as follows:
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! Type 1 - SOMO -> SOMO
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! Type 2 - DOMO -> VMO
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! Type 3 - SOMO -> VMO
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! Type 4 - DOMO -> SOMO
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END_DOC
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(in) :: Jcfg(N_int,2)
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integer,intent(in) :: p,q
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integer,intent(in) :: extype
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integer,intent(out) :: pmodel,qmodel
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!integer(bit_kind) :: Isomo(N_int)
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!integer(bit_kind) :: Idomo(N_int)
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!integer(bit_kind) :: Jsomo(N_int)
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!integer(bit_kind) :: Jdomo(N_int)
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integer*8 :: Isomo
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integer*8 :: Idomo
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integer*8 :: Jsomo
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integer*8 :: Jdomo
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integer*8 :: mask
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integer :: iint, ipos
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!integer(bit_kind) :: Isomotmp(N_int)
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!integer(bit_kind) :: Jsomotmp(N_int)
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integer*8 :: Isomotmp
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integer*8 :: Jsomotmp
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integer :: pos0,pos0prev
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! TODO Flag (print) when model space indices is > 64
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = Jcfg(1,1)
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Jdomo = Jcfg(1,2)
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pos0prev = 0
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pmodel = p
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qmodel = q
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if(p .EQ. q) then
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pmodel = 1
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qmodel = 1
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else
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select case(extype)
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case (1)
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! SOMO -> SOMO
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! remove all domos
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!print *,"type -> SOMO -> SOMO"
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mask = ISHFT(1_8,p) - 1
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Isomotmp = IAND(Isomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
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mask = ISHFT(1_8,q) - 1
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Isomotmp = IAND(Isomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
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case (2)
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! DOMO -> VMO
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! remove all domos except one at p
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!print *,"type -> DOMO -> VMO"
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mask = ISHFT(1_8,p) - 1
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Jsomotmp = IAND(Jsomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
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mask = ISHFT(1_8,q) - 1
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Jsomotmp = IAND(Jsomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
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case (3)
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! SOMO -> VMO
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!print *,"type -> SOMO -> VMO"
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!Isomo = IEOR(Isomo,Jsomo)
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if(p.LT.q) then
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mask = ISHFT(1_8,p) - 1
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Isomo = IAND(Isomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
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mask = ISHFT(1_8,q) - 1
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Jsomo = IAND(Jsomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
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else
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mask = ISHFT(1_8,p) - 1
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Isomo = IAND(Isomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
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mask = ISHFT(1_8,q) - 1
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Jsomo = IAND(Jsomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
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endif
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case (4)
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! DOMO -> SOMO
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! remove all domos except one at p
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!print *,"type -> DOMO -> SOMO"
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!Isomo = IEOR(Isomo,Jsomo)
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if(p.LT.q) then
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mask = ISHFT(1_8,p) - 1
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Jsomo = IAND(Jsomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
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mask = ISHFT(1_8,q) - 1
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Isomo = IAND(Isomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
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else
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mask = ISHFT(1_8,p) - 1
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Jsomo = IAND(Jsomo,mask)
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pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
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mask = ISHFT(1_8,q) - 1
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Isomo = IAND(Isomo,mask)
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qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
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endif
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case default
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print *,"something is wrong in convertOrbIdsToModelSpaceIds"
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end select
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endif
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!print *,p,q,"model ids=",pmodel,qmodel
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end subroutine convertOrbIdsToModelSpaceIds
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@ -826,7 +826,7 @@ subroutine binary_search_cfg(cfgInp,addcfg,bit_tmp)
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END_DOC
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END_DOC
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integer(bit_kind), intent(in) :: cfgInp(N_int,2)
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integer(bit_kind), intent(in) :: cfgInp(N_int,2)
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integer , intent(out) :: addcfg
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integer , intent(out) :: addcfg
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integer*8, intent(in) :: bit_tmp(N_configuration)
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integer*8, intent(in) :: bit_tmp(0:N_configuration+1)
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logical :: found
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logical :: found
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integer :: l, r, j, k
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integer :: l, r, j, k
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@ -258,7 +258,7 @@ subroutine generate_all_singles_cfg_with_type(bit_tmp,cfgInp,singles,idxs_single
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! ex_type_singles : on output contains type of excitations :
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! ex_type_singles : on output contains type of excitations :
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!
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!
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END_DOC
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END_DOC
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integer*8, intent(in) :: bit_tmp(N_configuration)
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integer*8, intent(in) :: bit_tmp(0:N_configuration+1)
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integer, intent(in) :: Nint
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integer, intent(in) :: Nint
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integer, intent(inout) :: n_singles
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integer, intent(inout) :: n_singles
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integer, intent(out) :: idxs_singles(*)
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integer, intent(out) :: idxs_singles(*)
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@ -1,4 +1,4 @@
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subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI, nconnectedI)
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subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI, nconnectedI,ntotalconnectedI)
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implicit none
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implicit none
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use bitmasks
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use bitmasks
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BEGIN_DOC
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BEGIN_DOC
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@ -21,6 +21,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer ,intent(out) :: idxs_connectedI(*)
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integer ,intent(out) :: idxs_connectedI(*)
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: ntotalconnectedI
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integer*8 :: Idomo
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integer*8 :: Idomo
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integer*8 :: Isomo
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integer*8 :: Isomo
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integer*8 :: Jdomo
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integer*8 :: Jdomo
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@ -59,6 +60,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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!
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!
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nconnectedI = 0
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nconnectedI = 0
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ntotalconnectedI = 0
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end_index = N_configuration
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end_index = N_configuration
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! Since CFGs are sorted wrt to seniority
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! Since CFGs are sorted wrt to seniority
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@ -99,6 +101,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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nconnectedI += 1
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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idxs_connectedI(nconnectedI)=i
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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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else if((nxordiffSOMODOMO .EQ. 8) .AND. ndiffSOMO .EQ. 4) then
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else if((nxordiffSOMODOMO .EQ. 8) .AND. ndiffSOMO .EQ. 4) then
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!----------------------------
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!----------------------------
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! DOMO -> VMO + DOMO -> VMO |
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! DOMO -> VMO + DOMO -> VMO |
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@ -106,6 +109,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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nconnectedI += 1
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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idxs_connectedI(nconnectedI)=i
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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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else if((nxordiffSOMODOMO .EQ. 6) .AND. ndiffSOMO .EQ. 2) then
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else if((nxordiffSOMODOMO .EQ. 6) .AND. ndiffSOMO .EQ. 2) then
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!----------------------------
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!----------------------------
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! DOUBLE
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! DOUBLE
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@ -113,6 +117,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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nconnectedI += 1
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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idxs_connectedI(nconnectedI)=i
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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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else if((nxordiffSOMODOMO .EQ. 2) .AND. ndiffSOMO .EQ. 3) then
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else if((nxordiffSOMODOMO .EQ. 2) .AND. ndiffSOMO .EQ. 3) then
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!-----------------
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!-----------------
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! DOUBLE
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! DOUBLE
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@ -120,6 +125,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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nconnectedI += 1
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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idxs_connectedI(nconnectedI)=i
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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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else if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 0) then
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else if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 0) then
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!-----------------
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!-----------------
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! DOUBLE
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! DOUBLE
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@ -127,6 +133,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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nconnectedI += 1
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)=i
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idxs_connectedI(nconnectedI)=i
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ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
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else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
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else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
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!--------
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!--------
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! I = I |
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! I = I |
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@ -134,147 +141,11 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
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nconnectedI += 1
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nconnectedI += 1
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
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idxs_connectedI(nconnectedI)= i
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idxs_connectedI(nconnectedI)= i
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endif
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end do
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end subroutine obtain_connected_J_givenI
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subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslistconnectedJ, listconnectedJ, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
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implicit none
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use bitmasks
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BEGIN_DOC
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! Documentation for obtain_connected_I_foralpha
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! This function returns all those selected configurations
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! which are connected to the input configuration
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! Ialpha by a single excitation.
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!
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! The type of excitations are ordered as follows:
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! Type 1 - SOMO -> SOMO
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! Type 2 - DOMO -> VMO
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! Type 3 - SOMO -> VMO
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! Type 4 - DOMO -> SOMO
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!
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! Order of operators
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! \alpha> = a^\dag_p a_q |I> = E_pq |I>
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END_DOC
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integer ,intent(in) :: idxI
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integer ,intent(in) :: nconnectedJ
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integer(bit_kind),intent(in) :: listconnectedJ(N_int,2,*)
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integer(bit_kind),intent(in) :: Ialpha(N_int,2)
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integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
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integer ,intent(in) :: idslistconnectedJ(*)
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integer ,intent(out) :: idxs_connectedI(*)
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integer,intent(out) :: nconnectedI
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integer,intent(out) :: excitationIds(2,*)
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integer,intent(out) :: excitationTypes(*)
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real*8 ,intent(out) :: diagfactors(*)
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integer*8 :: Idomo
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integer*8 :: Isomo
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integer*8 :: Jdomo
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integer*8 :: Jsomo
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integer*8 :: IJsomo
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integer*8 :: diffSOMO
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integer*8 :: diffDOMO
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integer*8 :: xordiffSOMODOMO
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integer :: ndiffSOMO
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integer :: ndiffDOMO
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integer :: nxordiffSOMODOMO
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integer :: ii,i,j,k,kk,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes, idxJ
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integer :: listholes(mo_num)
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integer :: holetype(mo_num)
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integer :: end_index
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integer :: Nsomo_alpha
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logical :: isOKlistJ
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isOKlistJ = .False.
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nconnectedI = 0
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end_index = N_configuration
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! Since CFGs are sorted wrt to seniority
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! we don't have to search the full CFG list
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Nsomo_alpha = POPCNT(Isomo)
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end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
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if(end_index .LT. 0) end_index= N_configuration
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!end_index = N_configuration
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p = 0
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q = 0
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do i=1,nconnectedJ
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idxJ = idslistconnectedJ(i)
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Isomo = Ialpha(1,1)
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Idomo = Ialpha(1,2)
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Jsomo = listconnectedJ(1,1,i)
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Jdomo = listconnectedJ(1,2,i)
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diffSOMO = IEOR(Isomo,Jsomo)
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ndiffSOMO = POPCNT(diffSOMO)
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diffDOMO = IEOR(Idomo,Jdomo)
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
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if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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select case(ndiffDOMO)
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case (0)
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! SOMO -> VMO
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!print *,"obt SOMO -> VMO"
|
|
||||||
extyp = 3
|
|
||||||
IJsomo = IEOR(Isomo, Jsomo)
|
|
||||||
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
|
|
||||||
IJsomo = IBCLR(IJsomo,p-1)
|
|
||||||
q = TRAILZ(IJsomo) + 1
|
|
||||||
case (1)
|
|
||||||
! DOMO -> VMO
|
|
||||||
! or
|
|
||||||
! SOMO -> SOMO
|
|
||||||
nsomoJ = POPCNT(Jsomo)
|
|
||||||
nsomoalpha = POPCNT(Isomo)
|
|
||||||
if(nsomoJ .GT. nsomoalpha) then
|
|
||||||
! DOMO -> VMO
|
|
||||||
!print *,"obt DOMO -> VMO"
|
|
||||||
extyp = 2
|
|
||||||
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
|
||||||
Isomo = IEOR(Isomo, Jsomo)
|
|
||||||
Isomo = IBCLR(Isomo,p-1)
|
|
||||||
q = TRAILZ(Isomo) + 1
|
|
||||||
else
|
|
||||||
! SOMO -> SOMO
|
|
||||||
!print *,"obt SOMO -> SOMO"
|
|
||||||
extyp = 1
|
|
||||||
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
|
||||||
Isomo = IEOR(Isomo, Jsomo)
|
|
||||||
Isomo = IBCLR(Isomo,q-1)
|
|
||||||
p = TRAILZ(Isomo) + 1
|
|
||||||
end if
|
|
||||||
case (2)
|
|
||||||
! DOMO -> SOMO
|
|
||||||
!print *,"obt DOMO -> SOMO"
|
|
||||||
extyp = 4
|
|
||||||
IJsomo = IEOR(Isomo, Jsomo)
|
|
||||||
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
|
|
||||||
IJsomo = IBCLR(IJsomo,p-1)
|
|
||||||
q = TRAILZ(IJsomo) + 1
|
|
||||||
case default
|
|
||||||
print *,"something went wront in get connectedI"
|
|
||||||
end select
|
|
||||||
starti = psi_config_data(idxJ,1)
|
|
||||||
endi = psi_config_data(idxJ,2)
|
|
||||||
nconnectedI += 1
|
|
||||||
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
|
||||||
idxs_connectedI(nconnectedI)=starti
|
|
||||||
excitationIds(1,nconnectedI)=p
|
|
||||||
excitationIds(2,nconnectedI)=q
|
|
||||||
excitationTypes(nconnectedI) = extyp
|
|
||||||
diagfactors(nconnectedI) = 1.0d0
|
|
||||||
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
|
|
||||||
! find out all pq holes possible
|
! find out all pq holes possible
|
||||||
nholes = 0
|
nholes = 0
|
||||||
! holes in SOMO
|
! holes in SOMO
|
||||||
Isomo = listconnectedJ(1,1,i)
|
Isomo = psi_configuration(1,1,i)
|
||||||
Idomo = listconnectedJ(1,2,i)
|
Idomo = psi_configuration(1,2,i)
|
||||||
do ii = 1,mo_num
|
do ii = 1,mo_num
|
||||||
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
||||||
nholes += 1
|
nholes += 1
|
||||||
@ -290,37 +161,11 @@ subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslis
|
|||||||
holetype(nholes) = 2
|
holetype(nholes) = 2
|
||||||
endif
|
endif
|
||||||
end do
|
end do
|
||||||
|
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1)*nholes)
|
||||||
do k=1,nholes
|
|
||||||
p = listholes(k)
|
|
||||||
q = p
|
|
||||||
extyp = 1
|
|
||||||
if(holetype(k) .EQ. 1) then
|
|
||||||
starti = psi_config_data(idxJ,1)
|
|
||||||
endi = psi_config_data(idxJ,2)
|
|
||||||
nconnectedI += 1
|
|
||||||
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
|
||||||
idxs_connectedI(nconnectedI)=starti
|
|
||||||
excitationIds(1,nconnectedI)=p
|
|
||||||
excitationIds(2,nconnectedI)=q
|
|
||||||
excitationTypes(nconnectedI) = extyp
|
|
||||||
diagfactors(nconnectedI) = 1.0d0
|
|
||||||
else
|
|
||||||
starti = psi_config_data(idxJ,1)
|
|
||||||
endi = psi_config_data(idxJ,2)
|
|
||||||
nconnectedI += 1
|
|
||||||
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
|
||||||
idxs_connectedI(nconnectedI)=starti
|
|
||||||
excitationIds(1,nconnectedI)=p
|
|
||||||
excitationIds(2,nconnectedI)=q
|
|
||||||
excitationTypes(nconnectedI) = extyp
|
|
||||||
diagfactors(nconnectedI) = 2.0d0
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
endif
|
endif
|
||||||
end do
|
end do
|
||||||
|
|
||||||
end subroutine obtain_connected_I_foralpha_fromfilterdlist
|
end subroutine obtain_connected_J_givenI
|
||||||
|
|
||||||
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
|
subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
|
||||||
implicit none
|
implicit none
|
||||||
@ -400,9 +245,17 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
|
|||||||
!print *,"obt SOMO -> VMO"
|
!print *,"obt SOMO -> VMO"
|
||||||
extyp = 3
|
extyp = 3
|
||||||
IJsomo = IEOR(Isomo, Jsomo)
|
IJsomo = IEOR(Isomo, Jsomo)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor( IAND(Isomo,IJsomo) , IAND(Isomo,IJsomo) -1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
|
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
IJsomo = IBCLR(IJsomo,p-1)
|
IJsomo = IBCLR(IJsomo,p-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
q = TRAILZ(IJsomo) + 1
|
q = TRAILZ(IJsomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
case (1)
|
case (1)
|
||||||
! DOMO -> VMO
|
! DOMO -> VMO
|
||||||
! or
|
! or
|
||||||
@ -413,27 +266,51 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
|
|||||||
! DOMO -> VMO
|
! DOMO -> VMO
|
||||||
!print *,"obt DOMO -> VMO"
|
!print *,"obt DOMO -> VMO"
|
||||||
extyp = 2
|
extyp = 2
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor( IEOR(Idomo,Jdomo),IEOR(Idomo,Jdomo) -1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
Isomo = IEOR(Isomo, Jsomo)
|
Isomo = IEOR(Isomo, Jsomo)
|
||||||
Isomo = IBCLR(Isomo,p-1)
|
Isomo = IBCLR(Isomo,p-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
q = TRAILZ(Isomo) + 1
|
q = TRAILZ(Isomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
! SOMO -> SOMO
|
! SOMO -> SOMO
|
||||||
!print *,"obt SOMO -> SOMO"
|
!print *,"obt SOMO -> SOMO"
|
||||||
extyp = 1
|
extyp = 1
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
Isomo = IEOR(Isomo, Jsomo)
|
Isomo = IEOR(Isomo, Jsomo)
|
||||||
Isomo = IBCLR(Isomo,q-1)
|
Isomo = IBCLR(Isomo,q-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
p = TRAILZ(Isomo) + 1
|
p = TRAILZ(Isomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
end if
|
end if
|
||||||
case (2)
|
case (2)
|
||||||
! DOMO -> SOMO
|
! DOMO -> SOMO
|
||||||
!print *,"obt DOMO -> SOMO"
|
!print *,"obt DOMO -> SOMO"
|
||||||
extyp = 4
|
extyp = 4
|
||||||
IJsomo = IEOR(Isomo, Jsomo)
|
IJsomo = IEOR(Isomo, Jsomo)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor( IAND(Jsomo,IJsomo), IAND(Jsomo,IJsomo)-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
|
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
IJsomo = IBCLR(IJsomo,p-1)
|
IJsomo = IBCLR(IJsomo,p-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor( IJsomo , IJsomo -1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
q = TRAILZ(IJsomo) + 1
|
q = TRAILZ(IJsomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
case default
|
case default
|
||||||
print *,"something went wront in get connectedI"
|
print *,"something went wront in get connectedI"
|
||||||
end select
|
end select
|
||||||
|
|||||||
@ -882,6 +882,336 @@ subroutine calculate_preconditioner_cfg(diag_energies)
|
|||||||
|
|
||||||
end subroutine calculate_preconditioner_cfg
|
end subroutine calculate_preconditioner_cfg
|
||||||
|
|
||||||
|
subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslistconnectedJ, listconnectedJ, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! Documentation for obtain_connected_I_foralpha
|
||||||
|
! This function returns all those selected configurations
|
||||||
|
! which are connected to the input configuration
|
||||||
|
! Ialpha by a single excitation.
|
||||||
|
!
|
||||||
|
! The type of excitations are ordered as follows:
|
||||||
|
! Type 1 - SOMO -> SOMO
|
||||||
|
! Type 2 - DOMO -> VMO
|
||||||
|
! Type 3 - SOMO -> VMO
|
||||||
|
! Type 4 - DOMO -> SOMO
|
||||||
|
!
|
||||||
|
! Order of operators
|
||||||
|
! \alpha> = a^\dag_p a_q |I> = E_pq |I>
|
||||||
|
END_DOC
|
||||||
|
integer ,intent(in) :: idxI
|
||||||
|
integer ,intent(in) :: nconnectedJ
|
||||||
|
integer(bit_kind),intent(in) :: listconnectedJ(N_int,2,*)
|
||||||
|
integer(bit_kind),intent(in) :: Ialpha(N_int,2)
|
||||||
|
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
|
||||||
|
integer ,intent(in) :: idslistconnectedJ(*)
|
||||||
|
integer ,intent(out) :: idxs_connectedI(*)
|
||||||
|
integer,intent(out) :: nconnectedI
|
||||||
|
integer,intent(out) :: excitationIds(2,*)
|
||||||
|
integer,intent(out) :: excitationTypes(*)
|
||||||
|
real*8 ,intent(out) :: diagfactors(*)
|
||||||
|
integer*8 :: Idomo
|
||||||
|
integer*8 :: Isomo
|
||||||
|
integer*8 :: Jdomo
|
||||||
|
integer*8 :: Jsomo
|
||||||
|
integer*8 :: IJsomo
|
||||||
|
integer*8 :: diffSOMO
|
||||||
|
integer*8 :: diffDOMO
|
||||||
|
integer*8 :: xordiffSOMODOMO
|
||||||
|
integer :: ndiffSOMO
|
||||||
|
integer :: ndiffDOMO
|
||||||
|
integer :: nxordiffSOMODOMO
|
||||||
|
integer :: ii,i,j,k,kk,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes, idxJ
|
||||||
|
integer :: listholes(mo_num)
|
||||||
|
integer :: holetype(mo_num)
|
||||||
|
integer :: end_index
|
||||||
|
integer :: Nsomo_alpha
|
||||||
|
logical :: isOKlistJ
|
||||||
|
|
||||||
|
isOKlistJ = .False.
|
||||||
|
|
||||||
|
nconnectedI = 0
|
||||||
|
end_index = N_configuration
|
||||||
|
|
||||||
|
! Since CFGs are sorted wrt to seniority
|
||||||
|
! we don't have to search the full CFG list
|
||||||
|
Isomo = Ialpha(1,1)
|
||||||
|
Idomo = Ialpha(1,2)
|
||||||
|
Nsomo_alpha = POPCNT(Isomo)
|
||||||
|
end_index = min(N_configuration,cfg_seniority_index(min(Nsomo_alpha+4,elec_num))-1)
|
||||||
|
if(end_index .LT. 0) end_index= N_configuration
|
||||||
|
!end_index = N_configuration
|
||||||
|
|
||||||
|
|
||||||
|
p = 0
|
||||||
|
q = 0
|
||||||
|
do i=1,nconnectedJ
|
||||||
|
idxJ = idslistconnectedJ(i)
|
||||||
|
Isomo = Ialpha(1,1)
|
||||||
|
Idomo = Ialpha(1,2)
|
||||||
|
Jsomo = listconnectedJ(1,1,i)
|
||||||
|
Jdomo = listconnectedJ(1,2,i)
|
||||||
|
diffSOMO = IEOR(Isomo,Jsomo)
|
||||||
|
ndiffSOMO = POPCNT(diffSOMO)
|
||||||
|
diffDOMO = IEOR(Idomo,Jdomo)
|
||||||
|
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
|
||||||
|
ndiffDOMO = POPCNT(diffDOMO)
|
||||||
|
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
|
||||||
|
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
|
||||||
|
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
|
||||||
|
select case(ndiffDOMO)
|
||||||
|
case (0)
|
||||||
|
! SOMO -> VMO
|
||||||
|
!print *,"obt SOMO -> VMO"
|
||||||
|
extyp = 3
|
||||||
|
IJsomo = IEOR(Isomo, Jsomo)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor( IAND(Isomo,IJsomo), IAND(Isomo,IJsomo)-1)) -1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
p = TRAILZ(IAND(Isomo,IJsomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
IJsomo = IBCLR(IJsomo,p-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
q = TRAILZ(IJsomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
case (1)
|
||||||
|
! DOMO -> VMO
|
||||||
|
! or
|
||||||
|
! SOMO -> SOMO
|
||||||
|
nsomoJ = POPCNT(Jsomo)
|
||||||
|
nsomoalpha = POPCNT(Isomo)
|
||||||
|
if(nsomoJ .GT. nsomoalpha) then
|
||||||
|
! DOMO -> VMO
|
||||||
|
!print *,"obt DOMO -> VMO"
|
||||||
|
extyp = 2
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
p = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
Isomo = IEOR(Isomo, Jsomo)
|
||||||
|
Isomo = IBCLR(Isomo,p-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
q = TRAILZ(Isomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
else
|
||||||
|
! SOMO -> SOMO
|
||||||
|
!print *,"obt SOMO -> SOMO"
|
||||||
|
extyp = 1
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor( IEOR(Idomo,Jdomo), IEOR(Idomo,Jdomo)-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
q = TRAILZ(IEOR(Idomo,Jdomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
Isomo = IEOR(Isomo, Jsomo)
|
||||||
|
Isomo = IBCLR(Isomo,q-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor(Isomo,Isomo-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
p = TRAILZ(Isomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
end if
|
||||||
|
case (2)
|
||||||
|
! DOMO -> SOMO
|
||||||
|
!print *,"obt DOMO -> SOMO"
|
||||||
|
extyp = 4
|
||||||
|
IJsomo = IEOR(Isomo, Jsomo)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
p = (popcnt(ieor(IAND(Jsomo,IJsomo) ,IAND(Jsomo,IJsomo) -1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
p = TRAILZ(IAND(Jsomo,IJsomo)) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
IJsomo = IBCLR(IJsomo,p-1)
|
||||||
|
IRP_IF WITHOUT_TRAILZ
|
||||||
|
q = (popcnt(ieor(IJsomo,IJsomo-1))-1) + 1
|
||||||
|
IRP_ELSE
|
||||||
|
q = TRAILZ(IJsomo) + 1
|
||||||
|
IRP_ENDIF
|
||||||
|
case default
|
||||||
|
print *,"something went wront in get connectedI"
|
||||||
|
end select
|
||||||
|
starti = psi_config_data(idxJ,1)
|
||||||
|
endi = psi_config_data(idxJ,2)
|
||||||
|
nconnectedI += 1
|
||||||
|
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
||||||
|
idxs_connectedI(nconnectedI)=starti
|
||||||
|
excitationIds(1,nconnectedI)=p
|
||||||
|
excitationIds(2,nconnectedI)=q
|
||||||
|
excitationTypes(nconnectedI) = extyp
|
||||||
|
diagfactors(nconnectedI) = 1.0d0
|
||||||
|
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
|
||||||
|
! find out all pq holes possible
|
||||||
|
nholes = 0
|
||||||
|
! holes in SOMO
|
||||||
|
Isomo = listconnectedJ(1,1,i)
|
||||||
|
Idomo = listconnectedJ(1,2,i)
|
||||||
|
do ii = 1,mo_num
|
||||||
|
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
||||||
|
nholes += 1
|
||||||
|
listholes(nholes) = ii
|
||||||
|
holetype(nholes) = 1
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
! holes in DOMO
|
||||||
|
do ii = 1,mo_num
|
||||||
|
if(POPCNT(IAND(Idomo,IBSET(0_8,ii-1))) .EQ. 1) then
|
||||||
|
nholes += 1
|
||||||
|
listholes(nholes) = ii
|
||||||
|
holetype(nholes) = 2
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
|
||||||
|
do k=1,nholes
|
||||||
|
p = listholes(k)
|
||||||
|
q = p
|
||||||
|
extyp = 1
|
||||||
|
if(holetype(k) .EQ. 1) then
|
||||||
|
starti = psi_config_data(idxJ,1)
|
||||||
|
endi = psi_config_data(idxJ,2)
|
||||||
|
nconnectedI += 1
|
||||||
|
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
||||||
|
idxs_connectedI(nconnectedI)=starti
|
||||||
|
excitationIds(1,nconnectedI)=p
|
||||||
|
excitationIds(2,nconnectedI)=q
|
||||||
|
excitationTypes(nconnectedI) = extyp
|
||||||
|
diagfactors(nconnectedI) = 1.0d0
|
||||||
|
else
|
||||||
|
starti = psi_config_data(idxJ,1)
|
||||||
|
endi = psi_config_data(idxJ,2)
|
||||||
|
nconnectedI += 1
|
||||||
|
connectedI(:,:,nconnectedI) = listconnectedJ(:,:,i)
|
||||||
|
idxs_connectedI(nconnectedI)=starti
|
||||||
|
excitationIds(1,nconnectedI)=p
|
||||||
|
excitationIds(2,nconnectedI)=q
|
||||||
|
excitationTypes(nconnectedI) = extyp
|
||||||
|
diagfactors(nconnectedI) = 2.0d0
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
|
||||||
|
end subroutine obtain_connected_I_foralpha_fromfilterdlist
|
||||||
|
|
||||||
|
|
||||||
|
subroutine convertOrbIdsToModelSpaceIds(Ialpha, Jcfg, p, q, extype, pmodel, qmodel)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! This function converts the orbital ids
|
||||||
|
! in real space to those used in model space
|
||||||
|
! in order to identify the matrices required
|
||||||
|
! for the calculation of MEs.
|
||||||
|
!
|
||||||
|
! 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(bit_kind),intent(in) :: Ialpha(N_int,2)
|
||||||
|
integer(bit_kind),intent(in) :: Jcfg(N_int,2)
|
||||||
|
integer,intent(in) :: p,q
|
||||||
|
integer,intent(in) :: extype
|
||||||
|
integer,intent(out) :: pmodel,qmodel
|
||||||
|
!integer(bit_kind) :: Isomo(N_int)
|
||||||
|
!integer(bit_kind) :: Idomo(N_int)
|
||||||
|
!integer(bit_kind) :: Jsomo(N_int)
|
||||||
|
!integer(bit_kind) :: Jdomo(N_int)
|
||||||
|
integer*8 :: Isomo
|
||||||
|
integer*8 :: Idomo
|
||||||
|
integer*8 :: Jsomo
|
||||||
|
integer*8 :: Jdomo
|
||||||
|
integer*8 :: mask
|
||||||
|
integer :: iint, ipos
|
||||||
|
!integer(bit_kind) :: Isomotmp(N_int)
|
||||||
|
!integer(bit_kind) :: Jsomotmp(N_int)
|
||||||
|
integer*8 :: Isomotmp
|
||||||
|
integer*8 :: Jsomotmp
|
||||||
|
integer :: pos0,pos0prev
|
||||||
|
|
||||||
|
! TODO Flag (print) when model space indices is > 64
|
||||||
|
Isomo = Ialpha(1,1)
|
||||||
|
Idomo = Ialpha(1,2)
|
||||||
|
Jsomo = Jcfg(1,1)
|
||||||
|
Jdomo = Jcfg(1,2)
|
||||||
|
pos0prev = 0
|
||||||
|
pmodel = p
|
||||||
|
qmodel = q
|
||||||
|
|
||||||
|
if(p .EQ. q) then
|
||||||
|
pmodel = 1
|
||||||
|
qmodel = 1
|
||||||
|
else
|
||||||
|
select case(extype)
|
||||||
|
case (1)
|
||||||
|
! SOMO -> SOMO
|
||||||
|
! remove all domos
|
||||||
|
!print *,"type -> SOMO -> SOMO"
|
||||||
|
mask = ISHFT(1_8,p) - 1
|
||||||
|
Isomotmp = IAND(Isomo,mask)
|
||||||
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
|
||||||
|
mask = ISHFT(1_8,q) - 1
|
||||||
|
Isomotmp = IAND(Isomo,mask)
|
||||||
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomotmp,mask))
|
||||||
|
case (2)
|
||||||
|
! DOMO -> VMO
|
||||||
|
! remove all domos except one at p
|
||||||
|
!print *,"type -> DOMO -> VMO"
|
||||||
|
mask = ISHFT(1_8,p) - 1
|
||||||
|
Jsomotmp = IAND(Jsomo,mask)
|
||||||
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
|
||||||
|
mask = ISHFT(1_8,q) - 1
|
||||||
|
Jsomotmp = IAND(Jsomo,mask)
|
||||||
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomotmp,mask))
|
||||||
|
case (3)
|
||||||
|
! SOMO -> VMO
|
||||||
|
!print *,"type -> SOMO -> VMO"
|
||||||
|
!Isomo = IEOR(Isomo,Jsomo)
|
||||||
|
if(p.LT.q) then
|
||||||
|
mask = ISHFT(1_8,p) - 1
|
||||||
|
Isomo = IAND(Isomo,mask)
|
||||||
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
||||||
|
mask = ISHFT(1_8,q) - 1
|
||||||
|
Jsomo = IAND(Jsomo,mask)
|
||||||
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
|
||||||
|
else
|
||||||
|
mask = ISHFT(1_8,p) - 1
|
||||||
|
Isomo = IAND(Isomo,mask)
|
||||||
|
pmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
|
||||||
|
mask = ISHFT(1_8,q) - 1
|
||||||
|
Jsomo = IAND(Jsomo,mask)
|
||||||
|
qmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
||||||
|
endif
|
||||||
|
case (4)
|
||||||
|
! DOMO -> SOMO
|
||||||
|
! remove all domos except one at p
|
||||||
|
!print *,"type -> DOMO -> SOMO"
|
||||||
|
!Isomo = IEOR(Isomo,Jsomo)
|
||||||
|
if(p.LT.q) then
|
||||||
|
mask = ISHFT(1_8,p) - 1
|
||||||
|
Jsomo = IAND(Jsomo,mask)
|
||||||
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask))
|
||||||
|
mask = ISHFT(1_8,q) - 1
|
||||||
|
Isomo = IAND(Isomo,mask)
|
||||||
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask)) + 1
|
||||||
|
else
|
||||||
|
mask = ISHFT(1_8,p) - 1
|
||||||
|
Jsomo = IAND(Jsomo,mask)
|
||||||
|
pmodel = POPCNT(mask) - POPCNT(XOR(Jsomo,mask)) + 1
|
||||||
|
mask = ISHFT(1_8,q) - 1
|
||||||
|
Isomo = IAND(Isomo,mask)
|
||||||
|
qmodel = POPCNT(mask) - POPCNT(XOR(Isomo,mask))
|
||||||
|
endif
|
||||||
|
case default
|
||||||
|
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
|
||||||
|
end select
|
||||||
|
endif
|
||||||
|
!print *,p,q,"model ids=",pmodel,qmodel
|
||||||
|
end subroutine convertOrbIdsToModelSpaceIds
|
||||||
|
|
||||||
subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
|
subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
|
||||||
implicit none
|
implicit none
|
||||||
@ -930,8 +1260,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
integer :: totcolsTKI
|
integer :: totcolsTKI
|
||||||
integer :: rowsTKI
|
integer :: rowsTKI
|
||||||
integer :: noccpp
|
integer :: noccpp
|
||||||
integer :: istart_cfg, iend_cfg
|
integer :: istart_cfg, iend_cfg, num_threads_max
|
||||||
integer :: nconnectedJ
|
integer :: nconnectedJ,nconnectedtotalmax,nconnectedmaxJ,maxnalphas,ntotJ
|
||||||
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
|
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
|
||||||
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
|
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
|
||||||
real*8 :: norm_coef_cfg, fac2eints
|
real*8 :: norm_coef_cfg, fac2eints
|
||||||
@ -944,7 +1274,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
real*8,dimension(:,:),allocatable :: CCmattmp
|
real*8,dimension(:,:),allocatable :: CCmattmp
|
||||||
real*8, external :: mo_two_e_integral
|
real*8, external :: mo_two_e_integral
|
||||||
real*8, external :: get_two_e_integral
|
real*8, external :: get_two_e_integral
|
||||||
real*8 :: diag_energies(n_CSF)
|
real*8,dimension(:),allocatable:: diag_energies
|
||||||
real*8 :: tmpvar, tmptot
|
real*8 :: tmpvar, tmptot
|
||||||
|
|
||||||
integer(omp_lock_kind), allocatable :: lock(:)
|
integer(omp_lock_kind), allocatable :: lock(:)
|
||||||
@ -956,6 +1286,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
!print *," sze = ",sze
|
!print *," sze = ",sze
|
||||||
|
allocate(diag_energies(n_CSF))
|
||||||
call calculate_preconditioner_cfg(diag_energies)
|
call calculate_preconditioner_cfg(diag_energies)
|
||||||
|
|
||||||
MS = 0
|
MS = 0
|
||||||
@ -966,24 +1297,34 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
istart_cfg = psi_csf_to_config_data(istart)
|
istart_cfg = psi_csf_to_config_data(istart)
|
||||||
iend_cfg = psi_csf_to_config_data(iend)
|
iend_cfg = psi_csf_to_config_data(iend)
|
||||||
|
|
||||||
|
!nconnectedtotalmax = 1000
|
||||||
|
!nconnectedmaxJ = 1000
|
||||||
|
maxnalphas = elec_num*mo_num
|
||||||
|
Icfg(1,1) = psi_configuration(1,1,1)
|
||||||
|
Icfg(1,2) = psi_configuration(1,2,1)
|
||||||
|
allocate(listconnectedJ(N_INT,2,max(sze,100)))
|
||||||
|
allocate(idslistconnectedJ(max(sze,100)))
|
||||||
|
call obtain_connected_J_givenI(1, Icfg, listconnectedJ, idslistconnectedJ, nconnectedmaxJ, nconnectedtotalmax)
|
||||||
|
deallocate(listconnectedJ)
|
||||||
|
deallocate(idslistconnectedJ)
|
||||||
|
|
||||||
integer*8, allocatable :: bit_tmp(:)
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
integer*8, external :: configuration_search_key
|
integer*8, external :: configuration_search_key
|
||||||
double precision :: diagfactors_0
|
double precision :: diagfactors_0
|
||||||
allocate( bit_tmp(N_configuration))
|
allocate( bit_tmp(0:N_configuration+1))
|
||||||
do j=1,N_configuration
|
do j=1,N_configuration
|
||||||
bit_tmp(j) = configuration_search_key(psi_configuration(1,1,j),N_int)
|
bit_tmp(j) = configuration_search_key(psi_configuration(1,1,j),N_int)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call omp_set_max_active_levels(1)
|
call omp_set_max_active_levels(1)
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT(NONE) &
|
!$OMP DEFAULT(NONE) &
|
||||||
!$OMP private(i,icfg, isomo, idomo, NSOMOI, NSOMOJ, nholes, k, listholes,&
|
!$OMP private(i,icfg, isomo, idomo, NSOMOI, NSOMOJ, nholes, k, listholes,&
|
||||||
!$OMP holetype, vmotype, nvmos, listvmos, starti, endi, &
|
!$OMP holetype, vmotype, nvmos, listvmos, starti, endi, &
|
||||||
!$OMP nsinglesI, singlesI,idxs_singlesI,excitationIds_single,&
|
!$OMP nsinglesI, singlesI,idxs_singlesI,excitationIds_single,&
|
||||||
!$OMP excitationTypes_single, idxI, p, q, extype, pmodel, qmodel,&
|
!$OMP excitationTypes_single, idxI, p, q, extype, pmodel, qmodel,&
|
||||||
!$OMP Jsomo, Jdomo, startj, endj, kk, jj, ii, cnti, cntj, meCC1,&
|
!$OMP Jsomo, Jdomo, startj, endj, kk, jj, ii, cnti, cntj, meCC1,&
|
||||||
!$OMP nconnectedJ,listconnectedJ,idslistconnectedJ, &
|
!$OMP nconnectedJ,listconnectedJ,idslistconnectedJ,ntotJ, &
|
||||||
!$OMP Nalphas_Icfg,alphas_Icfg,connectedI_alpha, &
|
!$OMP Nalphas_Icfg,alphas_Icfg,connectedI_alpha, &
|
||||||
!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors,&
|
!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors,&
|
||||||
!$OMP totcolsTKI,rowsTKI,NSOMOalpha,rowsikpq, &
|
!$OMP totcolsTKI,rowsTKI,NSOMOalpha,rowsikpq, &
|
||||||
@ -992,7 +1333,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
|
!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
|
||||||
!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, AIJpqContainer,&
|
!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, AIJpqContainer,&
|
||||||
!$OMP sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
|
!$OMP sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
|
||||||
!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax)
|
!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax,nconnectedtotalmax, nconnectedmaxJ,maxnalphas,&
|
||||||
|
!$OMP num_threads_max)
|
||||||
|
|
||||||
allocate(singlesI(N_INT,2,max(sze,100)))
|
allocate(singlesI(N_INT,2,max(sze,100)))
|
||||||
allocate(idxs_singlesI(max(sze,100)))
|
allocate(idxs_singlesI(max(sze,100)))
|
||||||
@ -1137,6 +1479,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
! Loop over all selected configurations
|
! Loop over all selected configurations
|
||||||
!$OMP DO SCHEDULE(dynamic,16)
|
!$OMP DO SCHEDULE(dynamic,16)
|
||||||
do i = istart_cfg,iend_cfg
|
do i = istart_cfg,iend_cfg
|
||||||
|
! TKI = 0.d0
|
||||||
|
! GIJpqrs = 0.d0
|
||||||
|
! TKIGIJ = 0.d0
|
||||||
|
|
||||||
! if Seniority_range > 8 then
|
! if Seniority_range > 8 then
|
||||||
! continue
|
! continue
|
||||||
@ -1155,8 +1500,11 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
|
|
||||||
Nalphas_Icfg = NalphaIcfg_list(i)
|
Nalphas_Icfg = NalphaIcfg_list(i)
|
||||||
alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
|
alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1:Nalphas_Icfg)
|
||||||
|
if(Nalphas_Icfg .GT. maxnalphas) then
|
||||||
|
print *,"Nalpha > maxnalpha"
|
||||||
|
endif
|
||||||
|
|
||||||
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ)
|
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
|
||||||
|
|
||||||
! TODO : remove doubly excited for return
|
! TODO : remove doubly excited for return
|
||||||
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
|
! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
|
||||||
@ -1203,6 +1551,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
|||||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
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call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
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rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
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rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
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rowsTKI = rowsikpq
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do m = 1,colsikpq
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do m = 1,colsikpq
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do l = 1,rowsTKI
|
do l = 1,rowsTKI
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||||||
do kk = 1,n_st
|
do kk = 1,n_st
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@ -1228,7 +1577,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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|
|
||||||
|
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||||||
! Do big BLAS
|
! Do big BLAS
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||||||
! TODO TKI, size(TKI,1)*size(TKI,2)
|
|
||||||
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
|
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
|
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TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, &
|
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, &
|
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TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
|
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
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@ -1244,6 +1592,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
|
||||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||||
|
rowsTKI = rowsikpq
|
||||||
CCmattmp = 0.d0
|
CCmattmp = 0.d0
|
||||||
|
|
||||||
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
|
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
|
||||||
|
|||||||
@ -266,8 +266,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
|||||||
|
|
||||||
do k=N_st+1,N_st_diag
|
do k=N_st+1,N_st_diag
|
||||||
do i=1,sze
|
do i=1,sze
|
||||||
call random_number(r1)
|
!call random_number(r1)
|
||||||
call random_number(r2)
|
!call random_number(r2)
|
||||||
|
r1 = 0.5
|
||||||
|
r2 = 0.5
|
||||||
r1 = dsqrt(-2.d0*dlog(r1))
|
r1 = dsqrt(-2.d0*dlog(r1))
|
||||||
r2 = dtwo_pi*r2
|
r2 = dtwo_pi*r2
|
||||||
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
|
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user