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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf

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This commit is contained in:
Anthony Scemama 2021-02-26 18:44:58 +01:00
commit 399d932721
8 changed files with 63 additions and 344 deletions
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230
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -1,233 +1,3 @@
subroutine obtain_associated_alphaI(idxI, Icfg, alphasIcfg, NalphaIcfg, factor_alphaI)
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
real*8 ,intent(out) :: factor_alphaI(*)
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 :: ndiffSOMO
integer :: ndiffDOMO
integer :: ndiffAll
integer :: i
integer :: j
integer :: k
integer :: hole
integer :: p
integer :: q
integer :: countalphas
logical :: pqAlreadyGenQ
logical :: pqExistsQ
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 = n_core_orb+1,n_core_orb + n_act_orb
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 = n_core_orb+1,n_core_orb + n_act_orb
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 = n_core_orb+1,n_core_orb + n_act_orb
!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))
!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
! TODO cfg_seniority_index
do i = 1,nholes
p = listholes(i)
do j = 1,nvmos
q = listvmos(j)
if(p == 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
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
pqAlreadyGenQ = .FALSE.
! First check if it can be generated before
do k = 1, idxI-1
diffSOMO = IEOR(Jsomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
diffDOMO = IEOR(Jdomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
ndiffSOMO = POPCNT(diffSOMO)
ndiffDOMO = POPCNT(diffDOMO)
if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
pqAlreadyGenQ = .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
if(pqAlreadyGenQ) cycle
pqExistsQ = .FALSE.
! now check if this exists in the selected list
do k = idxI, 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
NalphaIcfg += 1
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg
!call debug_spindet(Idomo,1)
!call debug_spindet(Jdomo,1)
alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif
end do
end do
end subroutine
function getNSOMO(Icfg) result(NSOMO)
implicit none
integer(bit_kind),intent(in) :: Icfg(N_int,2)

108
src/csf/sigma_vector.irp.f
View File

@ -1,9 +1,9 @@
BEGIN_PROVIDER [ integer, NSOMOMax]
&BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
&BEGIN_PROVIDER [ integer, NBFMax]
&BEGIN_PROVIDER [ integer, n_CSF]
&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
BEGIN_PROVIDER [ integer, NSOMOMax]
&BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
&BEGIN_PROVIDER [ integer, NBFMax]
&BEGIN_PROVIDER [ integer, n_CSF]
&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
implicit none
BEGIN_DOC
! Documentation for NSOMOMax
@ -22,7 +22,7 @@
integer NSOMO
integer dimcsfpercfg
integer detDimperBF
real*8 :: coeff
real*8 :: coeff
integer MS
integer ncfgpersomo
detDimperBF = 0
@ -31,21 +31,20 @@
n_CSF = cfg_seniority_index(0)-1
ncfgprev = cfg_seniority_index(0)
do i = 0-iand(MS,1)+2, NSOMOMax,2
if(cfg_seniority_index(i) .EQ. -1)then
ncfgpersomo = N_configuration + 1
else
ncfgpersomo = cfg_seniority_index(i)
endif
ncfg = ncfgpersomo - ncfgprev
!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
n_CSF += ncfg * dimcsfpercfg
!if(cfg_seniority_index(i+2) == -1) EXIT
!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
ncfgprev = cfg_seniority_index(i)
if(cfg_seniority_index(i) .EQ. -1)then
ncfgpersomo = N_configuration + 1
else
ncfgpersomo = cfg_seniority_index(i)
endif
ncfg = ncfgpersomo - ncfgprev
!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
n_CSF += ncfg * dimcsfpercfg
!if(cfg_seniority_index(i+2) == -1) EXIT
!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
ncfgprev = cfg_seniority_index(i)
enddo
END_PROVIDER
END_PROVIDER
subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
use bitmasks
@ -62,41 +61,44 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
integer(bit_kind),intent(in) :: Ialpha(N_int)
integer(bit_kind),intent(in) :: Ibeta(N_int)
real*8,intent(out) :: phaseout
integer(bit_kind) :: mask(N_int), deta(N_int), detb(N_int)
integer(bit_kind) :: mask, mask2(N_int), deta(N_int), detb(N_int)
integer :: nbetas
integer :: count, k
if (N_int >1 ) then
stop 'TODO: get_phase_qp_to_cfg '
endif
nbetas = 0
mask = 0_bit_kind
count = 0
deta = Ialpha
detb = Ibeta
! remove the domos
mask = IAND(deta,detb)
deta = IEOR(deta,mask)
detb = IEOR(detb,mask)
mask = 0
phaseout = 1.0
k = 1
do while((deta(k)).GT.0_8)
mask(k) = ISHFT(1_8,count)
if(POPCNT(IAND(deta(k),mask(k))).EQ.1)then
if(IAND(nbetas,1).EQ.0) then
phaseout *= 1.0d0
else
phaseout *= -1.0d0
endif
deta(k) = IEOR(deta(k),mask(k))
else
if(POPCNT(IAND(detb(k),mask(k))).EQ.1) then
nbetas += 1
detb(k) = IEOR(detb(k),mask(k))
endif
endif
count += 1
! Remove the DOMOs
mask2 = IAND(Ialpha,Ibeta)
deta = IEOR(Ialpha,mask2)
detb = IEOR(Ibeta ,mask2)
! Find how many alpha electrons there are in all the N_ints
integer :: Na(N_int)
do k=1,N_int
Na(k) = popcnt(deta(k))
enddo
integer :: shift, ipos, nperm
phaseout = 1.d0
do k=1,N_int
do while(detb(k) /= 0_bit_kind)
! Find the lowest beta electron and clear it
ipos = trailz(detb(k))
detb(k) = ibclr(detb(k),ipos)
! Create a mask will all MOs higher than the beta electron
mask = not(shiftl(1_bit_kind,ipos+1) - 1_bit_kind)
! Apply the mask to the alpha string to count how many electrons to cross
nperm = popcnt( iand(mask, deta(k)) )
! Count how many alpha electrons are above the beta electron in the other integers
nperm = nperm + sum(Na(k+1:N_int))
if (iand(nperm,1) == 1) then
phaseout = -phaseout
endif
enddo
enddo
end subroutine get_phase_qp_to_cfg

4
src/davidson/davidson_parallel.irp.f
View File

@ -270,10 +270,12 @@ subroutine davidson_push_results_async_recv(zmq_socket_push,sending)
! Activate is zmq_socket_push is a REQ
IRP_IF ZMQ_PUSH
IRP_ELSE
character*(2) :: ok
character*(256) :: ok
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
if ((rc /= 2).and.(ok(1:2)/='ok')) then
print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
print *, rc
print *, ok
stop -1
endif
IRP_ENDIF

4
src/davidson/davidson_parallel_csf.irp.f
View File

@ -193,7 +193,7 @@ subroutine davidson_csf_push_results(zmq_socket_push, v_t, imin, imax, task_id)
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'
! Activate is zmq_socket_push is a REQ
@ -240,7 +240,7 @@ subroutine davidson_csf_push_results_async_send(zmq_socket_push, v_t, imin, imax
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'

4
src/davidson/davidson_parallel_nos2.irp.f
View File

@ -193,7 +193,7 @@ subroutine davidson_nos2_push_results(zmq_socket_push, v_t, imin, imax, task_id)
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_nos2_push_results failed to push imax'
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
if(rc8 /= 8_8*sz) stop 'davidson_nos2_push_results failed to push vt'
! Activate is zmq_socket_push is a REQ
@ -240,7 +240,7 @@ subroutine davidson_nos2_push_results_async_send(zmq_socket_push, v_t, imin, ima
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
if(rc /= 4) stop 'davidson_nos2_push_results failed to push imax'
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, 0)
if(rc8 /= 8_8*sz) stop 'davidson_nos2_push_results failed to push vt'

16
src/davidson/diagonalization_h_dressed.irp.f
View File

@ -508,22 +508,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
enddo
enddo
! Adjust the phase
do j=1,N_st_diag
! Find first non-zero
k=1
do while ((k<sze).and.(U(k,j) == 0.d0))
k = k+1
enddo
! Check sign
if (U(k,j) * u_in(k,j) < 0.d0) then
do i=1,sze
W(i,j) = -W(i,j)
enddo
endif
enddo
enddo

18
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -507,6 +507,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
W_csf(i,k) = u_in(i,k)
enddo
enddo
call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
@ -515,24 +516,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
U_csf(i,k) = u_in(i,k)
enddo
enddo
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
call convertWFfromCSFtoDET(N_st_diag,W_csf,W)
! Adjust the phase
do j=1,N_st_diag
! Find first non-zero
k=1
do while ((k<sze).and.(U(k,j) == 0.d0))
k = k+1
enddo
! Check sign
if (U(k,j) * u_in(k,j) < 0.d0) then
do i=1,sze
W(i,j) = -W(i,j)
enddo
endif
enddo
enddo

23
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -673,29 +673,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
enddo
enddo
! Adjust the phase
do j=1,N_st_diag
! Find first non-zero
k=1
do while ((k<sze).and.(U(k,j) == 0.d0))
k = k+1
enddo
! Check sign
if (U(k,j) * u_in(k,j) < 0.d0) then
do i=1,sze
W(i,j) = -W(i,j)
S(i,j) = -S(i,j)
enddo
endif
enddo
do j=1,N_st_diag
do i=1,sze
S_d(i,j) = dble(S(i,j))
enddo
enddo
enddo