mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 13:41:47 +02:00
Reduced memory for prototype matrix containers.
This commit is contained in:
parent
49e5d57c40
commit
97a57594c3
@ -1,6 +1,6 @@
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use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,N_configuration*mo_num*mo_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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implicit none
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!use bitmasks
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@ -13,7 +13,6 @@ use bitmasks
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integer :: idxI ! The id of the Ith CFG
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integer(bit_kind) :: Icfg(N_int,2)
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integer :: NalphaIcfg
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integer(bit_kind) :: alphasIcfg(N_int,2,N_configuration*mo_num*mo_num)
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logical,dimension(:,:),allocatable :: tableUniqueAlphas
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integer :: listholes(mo_num)
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integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
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@ -101,11 +100,10 @@ use bitmasks
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if(Nsomo_I .EQ. 0) then
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kstart = 1
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else
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kstart = cfg_seniority_index(Nsomo_I-2)
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kstart = cfg_seniority_index(max(0,Nsomo_I-2))
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endif
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kend = idxI-1
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! TODO cfg_seniority_index
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do i = 1,nholes
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p = listholes(i)
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do j = 1,nvmos
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@ -116,14 +114,14 @@ use bitmasks
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBSET(Jsomo,q-1)
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Jdomo = Idomo
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kstart = max(0,cfg_seniority_index(Nsomo_I-2))
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
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! SOMO -> SOMO
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBSET(Idomo,q-1)
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kstart = max(0,cfg_seniority_index(Nsomo_I-4))
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-4)))
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kend = idxI-1
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
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! DOMO -> VMO
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@ -138,7 +136,7 @@ use bitmasks
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBCLR(Idomo,p-1)
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Jdomo = IBSET(Jdomo,q-1)
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kstart = max(0,cfg_seniority_index(Nsomo_I-2))
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else
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print*,"Something went wrong in obtain_associated_alphaI"
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@ -224,9 +222,8 @@ use bitmasks
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! SOMO
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NalphaIcfg += 1
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!print *,i,j,"|",NalphaIcfg
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alphasIcfg(1,1,NalphaIcfg) = Jsomo
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alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
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alphasIcfg_list(1:N_int,1:2,idxI,NalphaIcfg) = alphasIcfg(1:N_int,1:2,NalphaIcfg)
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alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo
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alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
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NalphaIcfg_list(idxI) = NalphaIcfg
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endif
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end do
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@ -252,9 +249,8 @@ use bitmasks
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if(nholes > 0 .AND. (.NOT. ppExistsQ))then
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! SOMO
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NalphaIcfg += 1
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alphasIcfg(1,1,NalphaIcfg) = Icfg(1,1)
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alphasIcfg(1,2,NalphaIcfg) = Icfg(1,2)
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alphasIcfg_list(1:N_int,1:2,idxI,NalphaIcfg) = alphasIcfg(1:N_int,1:2,NalphaIcfg)
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alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1)
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alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2)
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NalphaIcfg_list(idxI) = NalphaIcfg
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endif
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@ -365,7 +361,7 @@ END_PROVIDER
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if(Nsomo_I .EQ. 0) then
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kstart = 1
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else
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kstart = cfg_seniority_index(Nsomo_I-2)
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kstart = cfg_seniority_index(max(0,Nsomo_I-2))
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endif
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kend = idxI-1
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!print *,"Isomo"
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@ -380,7 +376,6 @@ END_PROVIDER
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! print *,i,"->",listvmos(i)
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!enddo
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! TODO cfg_seniority_index
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do i = 1,nholes
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p = listholes(i)
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do j = 1,nvmos
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@ -391,14 +386,14 @@ END_PROVIDER
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBSET(Jsomo,q-1)
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Jdomo = Idomo
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kstart = max(0,cfg_seniority_index(Nsomo_I-2))
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
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! SOMO -> SOMO
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Jsomo = IBCLR(Isomo,p-1)
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBSET(Idomo,q-1)
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kstart = max(0,cfg_seniority_index(Nsomo_I-4))
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-4)))
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kend = idxI-1
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else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
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! DOMO -> VMO
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@ -413,7 +408,7 @@ END_PROVIDER
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Jsomo = IBCLR(Jsomo,q-1)
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Jdomo = IBCLR(Idomo,p-1)
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Jdomo = IBSET(Jdomo,q-1)
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kstart = max(0,cfg_seniority_index(Nsomo_I-2))
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kstart = max(0,cfg_seniority_index(max(0,Nsomo_I-2)))
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kend = idxI-1
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else
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print*,"Something went wrong in obtain_associated_alphaI"
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@ -216,7 +216,7 @@ end subroutine get_phase_qp_to_cfg
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END_PROVIDER
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
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&BEGIN_PROVIDER [ integer, rowsmax]
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&BEGIN_PROVIDER [ integer, colsmax]
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use cfunctions
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@ -244,8 +244,8 @@ end subroutine get_phase_qp_to_cfg
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! Type
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! 1. SOMO -> SOMO
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!print *,"Doing SOMO->SOMO"
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AIJpqMatrixDimsList(0,0,1,1,1,1) = 1
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AIJpqMatrixDimsList(0,0,1,1,1,2) = 1
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AIJpqMatrixDimsList(0,1,1,1,1) = 1
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AIJpqMatrixDimsList(0,1,1,1,2) = 1
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do i = 2-iand(nsomomin,1), NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i-2,i-2, 2
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@ -281,8 +281,8 @@ end subroutine get_phase_qp_to_cfg
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colsmax = cols
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end if
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! i -> j
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AIJpqMatrixDimsList(nsomoi,nsomoj,1,k,l,1) = rows
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AIJpqMatrixDimsList(nsomoi,nsomoj,1,k,l,2) = cols
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AIJpqMatrixDimsList(nsomoi,1,k,l,1) = rows
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AIJpqMatrixDimsList(nsomoi,1,k,l,2) = cols
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end do
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end do
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end do
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@ -290,8 +290,8 @@ end subroutine get_phase_qp_to_cfg
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! Type
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! 2. DOMO -> VMO
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!print *,"Doing DOMO->VMO"
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AIJpqMatrixDimsList(0,0,2,1,1,1) = 1
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AIJpqMatrixDimsList(0,0,2,1,1,2) = 1
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AIJpqMatrixDimsList(0,2,1,1,1) = 1
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AIJpqMatrixDimsList(0,2,1,1,2) = 1
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do i = 0+iand(nsomomin,1), NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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tmpsomo = ISHFT(1_8,i+2)-1
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@ -333,8 +333,8 @@ end subroutine get_phase_qp_to_cfg
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colsmax = cols
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end if
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! i -> j
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AIJpqMatrixDimsList(nsomoi,nsomoj,2,k,l,1) = rows
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AIJpqMatrixDimsList(nsomoi,nsomoj,2,k,l,2) = cols
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AIJpqMatrixDimsList(nsomoi,2,k,l,1) = rows
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AIJpqMatrixDimsList(nsomoi,2,k,l,2) = cols
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end do
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end do
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end do
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@ -342,8 +342,8 @@ end subroutine get_phase_qp_to_cfg
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! Type
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! 3. SOMO -> VMO
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!print *,"Doing SOMO->VMO"
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AIJpqMatrixDimsList(0,0,3,1,1,1) = 1
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AIJpqMatrixDimsList(0,0,3,1,1,2) = 1
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AIJpqMatrixDimsList(0,3,1,1,1) = 1
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AIJpqMatrixDimsList(0,3,1,1,2) = 1
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do i = 2-iand(nsomomin,1), NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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@ -375,8 +375,8 @@ end subroutine get_phase_qp_to_cfg
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colsmax = cols
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end if
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! i -> j
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AIJpqMatrixDimsList(i,j,3,k,l,1) = rows
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AIJpqMatrixDimsList(i,j,3,k,l,2) = cols
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AIJpqMatrixDimsList(i,3,k,l,1) = rows
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AIJpqMatrixDimsList(i,3,k,l,2) = cols
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end do
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end do
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end do
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@ -384,8 +384,8 @@ end subroutine get_phase_qp_to_cfg
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! Type
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! 4. DOMO -> SOMO
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!print *,"Doing DOMO->SOMO"
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AIJpqMatrixDimsList(0,0,4,1,1,1) = 1
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AIJpqMatrixDimsList(0,0,4,1,1,2) = 1
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AIJpqMatrixDimsList(0,4,1,1,1) = 1
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AIJpqMatrixDimsList(0,4,1,1,2) = 1
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do i = 2-iand(nsomomin,1), NSOMOMax, 2
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do j = i,i, 2
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if(j .GT. NSOMOMax .OR. j .LE. 0) then
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@ -415,8 +415,8 @@ end subroutine get_phase_qp_to_cfg
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colsmax = cols
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end if
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! i -> j
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AIJpqMatrixDimsList(i,j,4,k,l,1) = rows
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AIJpqMatrixDimsList(i,j,4,k,l,2) = cols
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AIJpqMatrixDimsList(i,4,k,l,1) = rows
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AIJpqMatrixDimsList(i,4,k,l,2) = cols
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end do
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end do
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end do
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@ -424,7 +424,7 @@ end subroutine get_phase_qp_to_cfg
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print *,"Rowsmax=",rowsmax," Colsmax=",colsmax
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END_PROVIDER
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BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
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BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
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!BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,-1:1,4,NSOMOMax+1,-1:1,NBFMax,NBFMax)]
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use cfunctions
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implicit none
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@ -463,11 +463,10 @@ end subroutine get_phase_qp_to_cfg
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! allocate matrix
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!print *,"rowsmax =",rowsmax," colsmax=",colsmax
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!print *,"NSOMOMax = ",NSOMOMax
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!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
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! Type
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! 1. SOMO -> SOMO
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!print *,"Doing SOMO -> SOMO"
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AIJpqContainer(0,0,1,1,1,1,1) = 1.0d0
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AIJpqContainer(0,1,1,1,1,1) = 1.0d0
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do i = 2, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i-2,i-2, 2
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@ -493,7 +492,7 @@ end subroutine get_phase_qp_to_cfg
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Isomo,1)
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AIJpqContainer(nsomoi,nsomoj,1,k,l,:,:) = 0.0d0
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AIJpqContainer(nsomoi,1,k,l,:,:) = 0.0d0
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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@ -519,7 +518,7 @@ end subroutine get_phase_qp_to_cfg
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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(nsomoi,nsomoj,1,k,l,ri,ci) = meMatrix(ri, ci)
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AIJpqContainer(nsomoi,1,k,l,ri,ci) = meMatrix(ri, ci)
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end do
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end do
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deallocate(meMatrix)
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@ -530,7 +529,7 @@ end subroutine get_phase_qp_to_cfg
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! Type
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! 2. DOMO -> VMO
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!print *,"Doing DOMO -> VMO"
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AIJpqContainer(0,0,2,1,1,1,1) = 1.0d0
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AIJpqContainer(0,2,1,1,1,1) = 1.0d0
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do i = 0, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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tmpsomo = ISHFT(1_8,i+2)-1
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@ -560,7 +559,7 @@ end subroutine get_phase_qp_to_cfg
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Isomo,1)
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AIJpqContainer(nsomoi,nsomoj,2,k,l,:,:) = 0.0d0
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AIJpqContainer(nsomoi,2,k,l,:,:) = 0.0d0
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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@ -586,7 +585,7 @@ end subroutine get_phase_qp_to_cfg
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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(nsomoi,nsomoj,2,k,l,ri,ci) = meMatrix(ri, ci)
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AIJpqContainer(nsomoi,2,k,l,ri,ci) = meMatrix(ri, ci)
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end do
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end do
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deallocate(meMatrix)
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@ -618,7 +617,7 @@ end subroutine get_phase_qp_to_cfg
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Isomo,1)
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AIJpqContainer(i,j,3,k,l,:,:) = 0.0d0
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AIJpqContainer(i,3,k,l,:,:) = 0.0d0
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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@ -644,7 +643,7 @@ end subroutine get_phase_qp_to_cfg
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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,3,k,l,ri,ci) = meMatrix(ri, ci)
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AIJpqContainer(i,3,k,l,ri,ci) = meMatrix(ri, ci)
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end do
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end do
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deallocate(meMatrix)
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@ -655,7 +654,7 @@ end subroutine get_phase_qp_to_cfg
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! Type
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! 4. DOMO -> SOMO
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!print *,"Doing DOMO -> SOMO"
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AIJpqContainer(0,0,4,1,1,1,1) = 1.0d0
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AIJpqContainer(0,4,1,1,1,1) = 1.0d0
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do i = 2, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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@ -673,7 +672,7 @@ end subroutine get_phase_qp_to_cfg
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Jsomo = ISHFT(1_8,j)-1
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endif
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AIJpqContainer(i,j,4,k,l,:,:) = 0.0d0
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AIJpqContainer(i,4,k,l,:,:) = 0.0d0
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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@ -700,7 +699,7 @@ end subroutine get_phase_qp_to_cfg
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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,4,k,l,ri,ci) = meMatrix(ri, ci)
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AIJpqContainer(i,4,k,l,ri,ci) = meMatrix(ri, ci)
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end do
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end do
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deallocate(meMatrix)
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@ -1031,7 +1030,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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cntj = 0
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do jj = startj, endj
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cntj += 1
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meCC1 = AIJpqContainer(NSOMOI,NSOMOJ,extype,pmodel,qmodel,cnti,cntj)
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meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
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psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
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enddo
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enddo
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@ -1092,8 +1091,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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if(p.EQ.q) then
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NSOMOalpha = NSOMOI
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endif
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rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
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rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
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colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
totcolsTKI += colsikpq
|
||||
if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
|
||||
print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
|
||||
@ -1117,12 +1116,12 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
do kk = 1,n_st
|
||||
do l = 1,rowsTKI
|
||||
do m = 1,colsikpq
|
||||
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
|
||||
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -1184,13 +1183,13 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
|
||||
do kk = 1,n_st
|
||||
do m = 1,colsikpq
|
||||
do l = 1,rowsTKI
|
||||
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
|
||||
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -1399,7 +1398,7 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
|
||||
cntj = 0
|
||||
do jj = startj, endj
|
||||
cntj += 1
|
||||
meCC1 = AIJpqContainer(NSOMOI,NSOMOJ,extype,pmodel,qmodel,cnti,cntj)
|
||||
meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
|
||||
psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
|
||||
enddo
|
||||
enddo
|
||||
@ -1457,8 +1456,8 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
|
||||
if(p.EQ.q) then
|
||||
NSOMOalpha = NSOMOI
|
||||
endif
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
totcolsTKI += colsikpq
|
||||
if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
|
||||
print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
|
||||
@ -1482,12 +1481,12 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
do kk = 1,n_st
|
||||
do l = 1,rowsTKI
|
||||
do m = 1,colsikpq
|
||||
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
|
||||
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -1532,13 +1531,13 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
|
||||
q = excitationIds(2,j)
|
||||
extype = excitationTypes(j)
|
||||
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,2)
|
||||
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
|
||||
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
|
||||
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
|
||||
do kk = 1,n_st
|
||||
do m = 1,colsikpq
|
||||
do l = 1,rowsTKI
|
||||
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,NSOMOI,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
|
||||
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
@ -321,7 +321,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
tmpU(ii,kk) = U_csf(ii,shift+kk)
|
||||
enddo
|
||||
enddo
|
||||
call calculate_sigma_vector_cfg_nst(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
do kk=1,N_st_diag
|
||||
do ii=1,sze_csf
|
||||
W_csf(ii,shift+kk)=tmpW(ii,kk)
|
||||
@ -346,7 +346,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
tmpU(ii,kk) = U_csf(ii,shift+kk)
|
||||
enddo
|
||||
enddo
|
||||
call calculate_sigma_vector_cfg_nst(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
|
||||
do kk=1,N_st_diag
|
||||
do ii=1,sze_csf
|
||||
W_csf(ii,shift+kk)=tmpW(ii,kk)
|
||||
|
Loading…
Reference in New Issue
Block a user