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Latest working CPU version

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Anthony Scemama 2021-03-24 15:08:33 +01:00
parent 50c73e2de4
commit 6683245273
6 changed files with 410 additions and 296 deletions
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116
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -1,6 +1,6 @@
use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,elec_num)]
BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,mo_num*(mo_num))]
&BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ]
implicit none
!use bitmasks
@ -572,117 +572,3 @@ END_PROVIDER
enddo
end function getNSOMO
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

2
src/csf/configurations.irp.f
View File

@ -826,7 +826,7 @@ subroutine binary_search_cfg(cfgInp,addcfg,bit_tmp)
END_DOC
integer(bit_kind), intent(in) :: cfgInp(N_int,2)
integer , intent(out) :: addcfg
integer*8, intent(in) :: bit_tmp(N_configuration)
integer*8, intent(in) :: bit_tmp(0:N_configuration+1)
logical :: found
integer :: l, r, j, k

2
src/csf/create_excitations.irp.f
View File

@ -258,7 +258,7 @@ subroutine generate_all_singles_cfg_with_type(bit_tmp,cfgInp,singles,idxs_single
! ex_type_singles : on output contains type of excitations :
!
END_DOC
integer*8, intent(in) :: bit_tmp(N_configuration)
integer*8, intent(in) :: bit_tmp(0:N_configuration+1)
integer, intent(in) :: Nint
integer, intent(inout) :: n_singles
integer, intent(out) :: idxs_singles(*)

211
src/csf/obtain_I_foralpha.irp.f
View File

@ -1,4 +1,4 @@
subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI, nconnectedI)
subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI, nconnectedI,ntotalconnectedI)
implicit none
use bitmasks
BEGIN_DOC
@ -21,6 +21,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
integer(bit_kind),intent(out) :: connectedI(N_int,2,*)
integer ,intent(out) :: idxs_connectedI(*)
integer,intent(out) :: nconnectedI
integer,intent(out) :: ntotalconnectedI
integer*8 :: Idomo
integer*8 :: Isomo
integer*8 :: Jdomo
@ -59,6 +60,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
!
nconnectedI = 0
ntotalconnectedI = 0
end_index = N_configuration
! Since CFGs are sorted wrt to seniority
@ -99,6 +101,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 8) .AND. ndiffSOMO .EQ. 4) then
!----------------------------
! DOMO -> VMO + DOMO -> VMO |
@ -106,6 +109,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 6) .AND. ndiffSOMO .EQ. 2) then
!----------------------------
! DOUBLE
@ -113,6 +117,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 2) .AND. ndiffSOMO .EQ. 3) then
!-----------------
! DOUBLE
@ -120,6 +125,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 0) then
!-----------------
! DOUBLE
@ -127,6 +133,7 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)=i
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1))
else if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
!--------
! I = I |
@ -134,147 +141,11 @@ subroutine obtain_connected_J_givenI(idxI, givenI, connectedI, idxs_connectedI,
nconnectedI += 1
connectedI(:,:,nconnectedI) = psi_configuration(:,:,i)
idxs_connectedI(nconnectedI)= i
endif
end do
end subroutine obtain_connected_J_givenI
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)
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
nholes = 0
! holes in SOMO
Isomo = listconnectedJ(1,1,i)
Idomo = listconnectedJ(1,2,i)
Isomo = psi_configuration(1,1,i)
Idomo = psi_configuration(1,2,i)
do ii = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,ii-1))) .EQ. 1) then
nholes += 1
@ -290,37 +161,11 @@ subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslis
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
ntotalconnectedI += max(1,(psi_config_data(i,2)-psi_config_data(i,1)+1)*nholes)
endif
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)
implicit none
@ -400,9 +245,17 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!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
@ -413,27 +266,51 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
! 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

369
src/csf/sigma_vector.irp.f
View File

@ -882,6 +882,336 @@ subroutine calculate_preconditioner_cfg(diag_energies)
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)
implicit none
@ -930,8 +1260,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
integer :: totcolsTKI
integer :: rowsTKI
integer :: noccpp
integer :: istart_cfg, iend_cfg
integer :: nconnectedJ
integer :: istart_cfg, iend_cfg, num_threads_max
integer :: nconnectedJ,nconnectedtotalmax,nconnectedmaxJ,maxnalphas,ntotJ
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
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, external :: mo_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
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
!print *," sze = ",sze
allocate(diag_energies(n_CSF))
call calculate_preconditioner_cfg(diag_energies)
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)
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, external :: configuration_search_key
double precision :: diagfactors_0
allocate( bit_tmp(N_configuration))
allocate( bit_tmp(0:N_configuration+1))
do j=1,N_configuration
bit_tmp(j) = configuration_search_key(psi_configuration(1,1,j),N_int)
enddo
call omp_set_max_active_levels(1)
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP private(i,icfg, isomo, idomo, NSOMOI, NSOMOJ, nholes, k, listholes,&
!$OMP holetype, vmotype, nvmos, listvmos, starti, endi, &
!$OMP nsinglesI, singlesI,idxs_singlesI,excitationIds_single,&
!$OMP excitationTypes_single, idxI, p, q, extype, pmodel, qmodel,&
!$OMP Jsomo, Jdomo, startj, endj, kk, jj, ii, cnti, cntj, meCC1,&
!$OMP nconnectedJ,listconnectedJ,idslistconnectedJ, &
!$OMP nconnectedJ,listconnectedJ,idslistconnectedJ,ntotJ, &
!$OMP Nalphas_Icfg,alphas_Icfg,connectedI_alpha, &
!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors,&
!$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 N_int, N_st, psi_out, psi_in, h_core_ri, AIJpqContainer,&
!$OMP sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
!$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(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
!$OMP DO SCHEDULE(dynamic,16)
do i = istart_cfg,iend_cfg
! TKI = 0.d0
! GIJpqrs = 0.d0
! TKIGIJ = 0.d0
! if Seniority_range > 8 then
! 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)
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
! 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)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
rowsTKI = rowsikpq
do m = 1,colsikpq
do l = 1,rowsTKI
do kk = 1,n_st
@ -1228,7 +1577,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! Do big BLAS
! TODO TKI, size(TKI,1)*size(TKI,2)
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, &
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
@ -1244,6 +1592,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
rowsTKI = rowsikpq
CCmattmp = 0.d0
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &

6
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -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 i=1,sze
call random_number(r1)
call random_number(r2)
!call random_number(r1)
!call random_number(r2)
r1 = 0.5
r2 = 0.5
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)