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Working on csf sigma vector verification.

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v1j4y 2022-02-04 16:27:06 +01:00
parent 27ef2ff39f
commit c0178a11ea
4 changed files with 1908 additions and 193 deletions
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external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

658
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -1,3 +1,566 @@
use bitmasks
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
BEGIN_DOC
! Documentation for alphasI
! Returns the associated alpha's for
! the input configuration Icfg.
END_DOC
integer :: idxI ! The id of the Ith CFG
integer(bit_kind) :: Icfg(N_int,2)
integer :: NalphaIcfg
logical,dimension(:,:),allocatable :: tableUniqueAlphas
integer :: listholes(mo_num)
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
integer :: nholes
integer :: nvmos
integer :: listvmos(mo_num)
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
integer*8 :: Idomo
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer*8 :: xordiffSOMODOMO
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: nxordiffSOMODOMO
integer :: ndiffAll
integer :: i
integer :: j
integer :: k
integer :: kstart
integer :: kend
integer :: Nsomo_I
integer :: hole
integer :: p
integer :: q
integer :: countalphas
logical :: pqAlreadyGenQ
logical :: pqExistsQ
logical :: ppExistsQ
double precision :: t0, t1
call wall_time(t0)
allocate(tableUniqueAlphas(mo_num,mo_num))
NalphaIcfg_list = 0
do idxI = 1, N_configuration
Icfg = psi_configuration(:,:,idxI)
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
! find out all pq holes possible
nholes = 0
! holes in SOMO
do i = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 1
endif
end do
! holes in DOMO
do i = 1,mo_num
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 2
endif
end do
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
do i = 1,mo_num
if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
if(IAND(Isomo,(IBSET(0_8,i-1))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 2
end if
end if
end do
tableUniqueAlphas = .FALSE.
! Now find the allowed (p,q) excitations
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
Nsomo_I = POPCNT(Isomo)
if(Nsomo_I .EQ. 0) then
kstart = 1
else
kstart = cfg_seniority_index(max(0,Nsomo_I-2))
endif
kend = idxI-1
do i = 1,nholes
p = listholes(i)
do j = 1,nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4)))
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
kstart = cfg_seniority_index(Nsomo_I)
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
kend = idxI-1
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! Again, we don't have to search from 1
! we just use seniority to find the
! first index with NSOMO - 2 to NSOMO + 2
! this is what is done in kstart, kend
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE.
ppExistsQ = .TRUE.
EXIT
endif
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
pqAlreadyGenQ = .TRUE.
EXIT
endif
end do
if(pqAlreadyGenQ) cycle
pqExistsQ = .FALSE.
if(.NOT. pqExistsQ) then
tableUniqueAlphas(p,q) = .TRUE.
endif
end do
end do
!print *,tableUniqueAlphas(:,:)
! prune list of alphas
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
Jsomo = Icfg(1,1)
Jdomo = Icfg(1,2)
NalphaIcfg = 0
do i = 1, nholes
p = listholes(i)
do j = 1, nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(tableUniqueAlphas(p,q)) then
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! SOMO
NalphaIcfg += 1
!print *,i,j,"|",NalphaIcfg
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo
alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
NalphaIcfg_list(idxI) = NalphaIcfg
endif
end do
end do
! Check if this Icfg has been previously generated as a mono
ppExistsQ = .False.
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
do k = kstart, idxI-1
diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if (ndiffSOMO /= 2) cycle
diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4)) then
ppExistsQ = .TRUE.
EXIT
endif
end do
! Diagonal part (pp,qq)
if(nholes > 0 .AND. (.NOT. ppExistsQ))then
! SOMO
NalphaIcfg += 1
alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1)
alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2)
NalphaIcfg_list(idxI) = NalphaIcfg
endif
NalphaIcfg = 0
enddo ! end loop idxI
call wall_time(t1)
print *, 'Preparation : ', t1 - t0
END_PROVIDER
subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg)
implicit none
use bitmasks
BEGIN_DOC
! Documentation for alphasI
! Returns the associated alpha's for
! the input configuration Icfg.
END_DOC
integer,intent(in) :: idxI ! The id of the Ith CFG
integer(bit_kind),intent(in) :: Icfg(N_int,2)
integer,intent(out) :: NalphaIcfg
integer(bit_kind),intent(out) :: alphasIcfg(N_int,2,*)
logical,dimension(:,:),allocatable :: tableUniqueAlphas
integer :: listholes(mo_num)
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
integer :: nholes
integer :: nvmos
integer :: listvmos(mo_num)
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
integer*8 :: Idomo
integer*8 :: Isomo
integer*8 :: Jdomo
integer*8 :: Jsomo
integer*8 :: diffSOMO
integer*8 :: diffDOMO
integer*8 :: xordiffSOMODOMO
integer :: ndiffSOMO
integer :: ndiffDOMO
integer :: nxordiffSOMODOMO
integer :: ndiffAll
integer :: i
integer :: j
integer :: k
integer :: kstart
integer :: kend
integer :: Nsomo_I
integer :: hole
integer :: p
integer :: q
integer :: countalphas
logical :: pqAlreadyGenQ
logical :: pqExistsQ
logical :: ppExistsQ
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
!print*,"Input cfg"
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print*,n_act_orb, "monum=",mo_num," n_core=",n_core_orb
! find out all pq holes possible
nholes = 0
! holes in SOMO
do i = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 1
endif
end do
! holes in DOMO
do i = 1,mo_num
if(POPCNT(IAND(Idomo,IBSET(0_8,i-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = i
holetype(nholes) = 2
endif
end do
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
do i = 1,mo_num
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 1
else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = i
vmotype(nvmos) = 2
end if
end do
!print *,"Nvmo=",nvmos
!print *,listvmos
!print *,vmotype
allocate(tableUniqueAlphas(mo_num,mo_num))
tableUniqueAlphas = .FALSE.
! Now find the allowed (p,q) excitations
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
Nsomo_I = POPCNT(Isomo)
if(Nsomo_I .EQ. 0) then
kstart = 1
else
kstart = cfg_seniority_index(max(0,Nsomo_I-2))
endif
kend = idxI-1
!print *,"Isomo"
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"Nholes=",nholes," Nvmos=",nvmos, " idxi=",idxI
!do i = 1,nholes
! print *,i,"->",listholes(i)
!enddo
!do i = 1,nvmos
! print *,i,"->",listvmos(i)
!enddo
do i = 1,nholes
p = listholes(i)
do j = 1,nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
kend = idxI-1
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4)))
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
kstart = cfg_seniority_index(Nsomo_I)
kend = idxI-1
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
kend = idxI-1
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! Again, we don't have to search from 1
! we just use seniortiy to find the
! first index with NSOMO - 2 to NSOMO + 2
! this is what is done in kstart, kend
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = kstart, kend
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
ndiffSOMO = POPCNT(diffSOMO)
if((ndiffSOMO .NE. 0) .AND. (ndiffSOMO .NE. 2)) cycle
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((ndiffSOMO+ndiffDOMO) .EQ. 0) then
pqAlreadyGenQ = .TRUE.
ppExistsQ = .TRUE.
EXIT
endif
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
pqAlreadyGenQ = .TRUE.
!EXIT
!ppExistsQ = .TRUE.
!print *,i,k,ndiffSOMO,ndiffDOMO
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)),1)
!call debug_spindet(iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)),1)
EXIT
endif
end do
!print *,"(,",p,",",q,")",pqAlreadyGenQ
if(pqAlreadyGenQ) cycle
pqExistsQ = .FALSE.
! now check if this exists in the selected list
!do k = idxI+1, N_configuration
! diffSOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jsomo),psi_configuration(1,1,k))
! diffDOMO = IEOR(OR(reunion_of_act_virt_bitmask(1,1),Jdomo),psi_configuration(1,2,k))
! ndiffSOMO = POPCNT(diffSOMO)
! ndiffDOMO = POPCNT(diffDOMO)
! if((ndiffSOMO + ndiffDOMO) .EQ. 0) then
! pqExistsQ = .TRUE.
! EXIT
! endif
!end do
if(.NOT. pqExistsQ) then
tableUniqueAlphas(p,q) = .TRUE.
!print *,p,q
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
endif
end do
end do
!print *,tableUniqueAlphas(:,:)
! prune list of alphas
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
Jsomo = Icfg(1,1)
Jdomo = Icfg(1,2)
NalphaIcfg = 0
do i = 1, nholes
p = listholes(i)
do j = 1, nvmos
q = listvmos(j)
if(p .EQ. q) cycle
if(tableUniqueAlphas(p,q)) then
if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 1) then
! SOMO -> VMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = Idomo
else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
! SOMO -> SOMO
Jsomo = IBCLR(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBSET(Idomo,q-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
! DOMO -> VMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBSET(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 2) then
! DOMO -> SOMO
Jsomo = IBSET(Isomo,p-1)
Jsomo = IBCLR(Jsomo,q-1)
Jdomo = IBCLR(Idomo,p-1)
Jdomo = IBSET(Jdomo,q-1)
else
print*,"Something went wrong in obtain_associated_alphaI"
endif
! SOMO
NalphaIcfg += 1
!print *,i,j,"|",NalphaIcfg
alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
!print *,"I = ",idxI, " Na=",NalphaIcfg," - ",Jsomo, IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif
end do
end do
! Check if this Icfg has been previously generated as a mono
ppExistsQ = .False.
Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
do k = 1, idxI-1
diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
ppExistsQ = .TRUE.
EXIT
endif
end do
! Diagonal part (pp,qq)
if(nholes > 0 .AND. (.NOT. ppExistsQ))then
! SOMO
NalphaIcfg += 1
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
!call debug_spindet(Idomo,1)
!call debug_spindet(Jdomo,1)
alphasIcfg(1,1,NalphaIcfg) = Icfg(1,1)
alphasIcfg(1,2,NalphaIcfg) = Icfg(1,2)
endif
end subroutine
function getNSOMO(Icfg) result(NSOMO)
implicit none
integer(bit_kind),intent(in) :: Icfg(N_int,2)
@ -8,98 +571,3 @@
NSOMO += POPCNT(Icfg(i,1))
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*8 :: Isomo
integer*8 :: Idomo
integer*8 :: Jsomo
integer*8 :: Jdomo
integer*8 :: mask
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
!print *,"input pq=",p,q,"extype=",extype
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
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)
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))
case (4)
! DOMO -> SOMO
! remove all domos except one at p
!print *,"type -> DOMO -> SOMO"
!Isomo = IEOR(Isomo,Jsomo)
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))
case default
print *,"something is wrong in convertOrbIdsToModelSpaceIds"
end select
endif
!print *,p,q,"model ids=",pmodel,qmodel
end subroutine convertOrbIdsToModelSpaceIds

1399
src/csf/sigma_vector.irp.f
View File

File diff suppressed because it is too large Load Diff

42
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -88,7 +88,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
double precision, intent(out) :: energies(N_st_diag_in)
integer :: iter, N_st_diag
integer :: i,j,k,l,m
integer :: i,j,k,l,m,kk,ii
logical, intent(inout) :: converged
double precision, external :: u_dot_v, u_dot_u
@ -110,6 +110,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
integer :: order(N_st_diag_in)
double precision :: cmax
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
double precision, allocatable :: tmpU(:,:), tmpW(:,:)
double precision, pointer :: W(:,:), W_csf(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
@ -303,11 +304,42 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! Compute |W_k> = \sum_i |i><i|H|u_k>
! -----------------------------------
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
if ((sze > 100000).and.distributed_davidson) then
call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
!call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
allocate(tmpW(N_st_diag,sze_csf))
allocate(tmpU(N_st_diag,sze_csf))
do kk=1,N_st_diag
do ii=1,sze_csf
tmpU(kk,ii) = U_csf(ii,shift+kk)
enddo
enddo
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(kk,ii)
enddo
enddo
deallocate(tmpW)
deallocate(tmpU)
else
call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
!call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
allocate(tmpW(N_st_diag,sze_csf))
allocate(tmpU(N_st_diag,sze_csf))
do kk=1,N_st_diag
do ii=1,sze_csf
tmpU(kk,ii) = U_csf(ii,shift+kk)
enddo
enddo
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(kk,ii)
enddo
enddo
deallocate(tmpW)
deallocate(tmpU)
endif
! else
! ! Already computed in update below
@ -351,7 +383,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
endif
endif
call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
!call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------