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

src/csf/configuration_CI_sigma_helpers.irp.f

@@ -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)

src/csf/sigma_vector.irp.f

@@ -1,9 +1,9 @@
-  BEGIN_PROVIDER [ integer, NSOMOMax]
+ BEGIN_PROVIDER [ integer, NSOMOMax]
- &BEGIN_PROVIDER [ integer, NCSFMax]
+&BEGIN_PROVIDER [ integer, NCSFMax]
- &BEGIN_PROVIDER [ integer*8, NMO]
+&BEGIN_PROVIDER [ integer*8, NMO]
- &BEGIN_PROVIDER [ integer, NBFMax]
+&BEGIN_PROVIDER [ integer, NBFMax]
- &BEGIN_PROVIDER [ integer, n_CSF]
+&BEGIN_PROVIDER [ integer, n_CSF]
- &BEGIN_PROVIDER [ integer, maxDetDimPerBF]
+&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
+    if(cfg_seniority_index(i) .EQ. -1)then
-        ncfgpersomo = N_configuration + 1
+      ncfgpersomo = N_configuration + 1
-     else
+    else
-        ncfgpersomo = cfg_seniority_index(i)
+      ncfgpersomo = cfg_seniority_index(i)
-     endif
+    endif
-  ncfg = ncfgpersomo - ncfgprev
+    ncfg = ncfgpersomo - ncfgprev
-  !detDimperBF = max(1,nint((binom(i,(i+1)/2))))
+    !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))))
+    dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
-  n_CSF += ncfg * dimcsfpercfg
+    n_CSF += ncfg * dimcsfpercfg
-  !if(cfg_seniority_index(i+2) == -1) EXIT
+    !if(cfg_seniority_index(i+2) == -1) EXIT
-  !if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
+    !if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
-  ncfgprev = cfg_seniority_index(i)
+    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
+  ! Remove the DOMOs
-  mask = 0_bit_kind
+  mask2 = IAND(Ialpha,Ibeta)
-  count = 0
+  deta = IEOR(Ialpha,mask2)
-  deta = Ialpha
+  detb = IEOR(Ibeta ,mask2)
-  detb = Ibeta
+
-  ! remove the domos
+  ! Find how many alpha electrons there are in all the N_ints
-  mask = IAND(deta,detb)
+  integer :: Na(N_int)
-  deta = IEOR(deta,mask)
+  do k=1,N_int
-  detb = IEOR(detb,mask)
+    Na(k) = popcnt(deta(k))
-  mask = 0
+  enddo
-  phaseout = 1.0
+
-  k = 1
+  integer :: shift, ipos, nperm
-  do while((deta(k)).GT.0_8)
+  phaseout = 1.d0
-     mask(k) = ISHFT(1_8,count)
+  do k=1,N_int
-     if(POPCNT(IAND(deta(k),mask(k))).EQ.1)then
+
-        if(IAND(nbetas,1).EQ.0) then
+    do while(detb(k) /= 0_bit_kind)
-           phaseout *= 1.0d0
+      ! Find the lowest beta electron and clear it
-        else
+      ipos = trailz(detb(k))
-           phaseout *= -1.0d0
+      detb(k) = ibclr(detb(k),ipos)
-        endif
+
-        deta(k) = IEOR(deta(k),mask(k))
+      ! Create a mask will all MOs higher than the beta electron
-     else
+      mask = not(shiftl(1_bit_kind,ipos+1) - 1_bit_kind)
-        if(POPCNT(IAND(detb(k),mask(k))).EQ.1) then
+
-           nbetas += 1
+      ! Apply the mask to the alpha string to count how many electrons to cross
-           detb(k) = IEOR(detb(k),mask(k))
+      nperm = popcnt( iand(mask, deta(k)) )
-        endif
+
-     endif
+      ! Count how many alpha electrons are above the beta electron in the other integers
-     count += 1
+      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
 

src/davidson/davidson_parallel.irp.f

@@ -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

src/davidson/davidson_parallel_csf.irp.f

@@ -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'
 
 

src/davidson/davidson_parallel_nos2.irp.f

@@ -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'
 
 

src/davidson/diagonalization_h_dressed.irp.f

@@ -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
 
 

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -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
 

src/davidson/diagonalization_hs2_dressed.irp.f

@@ -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