Acceleration of filter_connected and Davidson

src/AOs/tests/Makefile

@@ -0,0 +1,33 @@
+OPENMP  =1
+PROFILE =0
+DEBUG  = 0
+
+IRPF90+= -I tests
+
+REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
+
+.PHONY: clean executables serial_tests parallel_tests
+
+all: clean executables serial_tests parallel_tests
+
+parallel_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running parallel tests ----" ; echo
+	@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+serial_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running serial tests ----" ; echo
+	@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+executables: $(wildcard *.irp.f) veryclean
+	$(MAKE) -C ..
+
+%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
+	$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
+
+clean:
+	$(MAKE) -C .. clean
+
+veryclean:
+	$(MAKE) -C .. veryclean
+
+

src/BiInts/README.rst

@@ -107,7 +107,8 @@ Documentation
   AO integrals
 
 `bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17>`_
-None
+  Undocumented
+
 `clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128>`_
   Frees the memory of the AO map
 

src/CISD/cisd.irp.f

@@ -1,11 +1,16 @@
 program cisd
   implicit none
-  integer :: i
+  integer :: i,k
   double precision, allocatable  :: eigvalues(:),eigvectors(:,:)
+  PROVIDE ref_bitmask_energy
   call H_apply_cisd
-  allocate(eigvalues(n_det),eigvectors(n_det,n_det))
+  allocate(eigvalues(n_states),eigvectors(n_det,n_states))
   print *,  'N_det = ', N_det
-  psi_coef = psi_coef - 1.d-4
+  print *,  'N_states = ', N_states
+  psi_coef = - 1.d-4
+  do k=1,N_states
+    psi_coef(k,k) = 1.d0
+  enddo
   call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
 
   print *,  '---'

src/Dets/H_apply_template.f

@@ -26,7 +26,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
   integer, allocatable           :: ia_ja_pairs(:,:,:)
   double precision               :: diag_H_mat_elem, E_ref
   
-  PROVIDE mo_integrals_map
+  PROVIDE mo_integrals_map ref_bitmask_energy
   PROVIDE mo_bielec_integrals_in_map
   
   $set_i_H_j_threshold
@@ -257,7 +257,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
   integer, allocatable           :: ia_ja_pairs(:,:,:)
   double precision               :: diag_H_mat_elem, E_ref
   
-  PROVIDE mo_integrals_map
+  PROVIDE mo_integrals_map ref_bitmask_energy
   PROVIDE mo_bielec_integrals_in_map
 
   $set_i_H_j_threshold

src/Dets/davidson.irp.f

@@ -12,7 +12,7 @@ BEGIN_PROVIDER [ integer, davidson_sze_max]
   ! Max number of Davidson sizes
   END_DOC
   ASSERT (davidson_sze_max <= davidson_iter_max)
-  davidson_sze_max = 4
+  davidson_sze_max = 8
 END_PROVIDER
 
 subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
@@ -50,15 +50,17 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
   integer                        :: k_pairs, kl
   
   integer                        :: iter2
-  double precision, allocatable  :: W(:,:), H_jj(:), U(:,:,:), R(:,:)
+  double precision, allocatable  :: W(:,:,:), H_jj(:), U(:,:,:), R(:,:)
   double precision, allocatable  :: y(:,:,:,:), h(:,:,:,:), lambda(:)
   double precision               :: diag_h_mat_elem
   double precision               :: residual_norm(N_st)
   
+  PROVIDE ref_bitmask_energy
+
   allocate(                                                          &
       kl_pairs(2,N_st*(N_st+1)/2),                                   &
       H_jj(sze),                                                     &
-      W(sze,N_st),                                                   &
+      W(sze,N_st,davidson_sze_max),                                                   &
       U(sze,N_st,davidson_sze_max),                                  &
       R(sze,N_st),                                                   &
       h(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
@@ -109,6 +111,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
   enddo
   !$OMP END DO
   !$OMP END PARALLEL
+
   call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
   
   ! Davidson iterations
@@ -148,33 +151,24 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
       ! ----------------------
       
       do k=1,N_st
-        call H_u_0(W(1,k),U(1,k,iter),H_jj,sze,dets_in,Nint)
+        call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
       enddo
       
       ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
       ! -------------------------------------------
 
-      !$OMP PARALLEL 
-      !$OMP SINGLE
       do l=1,N_st
-        do iter2=1,iter-1
+        do k=1,N_st
-          do k=1,N_st
+          do iter2=1,iter-1
-            !$OMP TASK FIRSTPRIVATE(k,iter,l,iter2)
+            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
-            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l),sze)
             h(k,iter,l,iter2) = h(k,iter2,l,iter)
-            !$OMP END TASK
           enddo
         enddo
         do k=1,l
-          !$OMP TASK FIRSTPRIVATE(k,iter,l)
+          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
-          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l),sze)
           h(l,iter,k,iter) = h(k,iter,l,iter)
-          !$OMP END TASK
         enddo
       enddo
-      !$OMP END SINGLE NOWAIT
-      !$OMP TASKWAIT
-      !$OMP END PARALLEL
       
       ! Diagonalize h
       ! -------------
@@ -184,13 +178,17 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
       ! Express eigenvectors of h in the determinant basis
       ! --------------------------------------------------
       
-      !TODO dgemm
+  !   call dgemm ( 'N','N', sze, N_st*iter, N_st, &
+  !     1.d0, U(1,1,1), size(U,1), y(1,1,1,1), size(y,1)*size(y,2), &
+  !     0.d0, U(1,1,iter+1), size(U,1) )
       do k=1,N_st
         do i=1,sze
           U(i,k,iter+1) = 0.d0
-          do iter2=1,iter
+          W(i,k,iter+1) = 0.d0
-            do l=1,N_st
+          do l=1,N_st
-              U(i,k,iter+1) += U(i,l,iter2)*y(l,iter2,k,1)
+            do iter2=1,iter
+              U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
+              W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
             enddo
           enddo
         enddo
@@ -199,13 +197,9 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
       ! Compute residual vector
       ! -----------------------
       
-      do k=1,N_st
-        call H_u_0(W(1,k),U(1,k,iter+1),H_jj,sze,dets_in,Nint)
-      enddo
-      
       do k=1,N_st
         do i=1,sze
-          R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k)
+          R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
         enddo
         residual_norm(k) = u_dot_u(R(1,k),sze)
       enddo
@@ -215,7 +209,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
       print *,  residual_norm(1:N_st)
       print *,  ''
       
-      converged = maxval(residual_norm) < 1.d-10
+      converged = maxval(residual_norm) < 1.d-5
       if (converged) then
         exit
       endif
@@ -253,7 +247,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
     enddo
     
     if (.not.converged) then
-      iter = davidson_sze_max
+      iter = davidson_sze_max-1
     endif
     
     ! Re-contract to u_in

src/Dets/slater_rules.irp.f

@@ -964,26 +964,38 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
   integer, allocatable           :: idx(:)
   double precision               :: hij
   integer                        :: i,j,k,l, jj
+  integer                        :: i0, j0
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
-  ASSERT (n>0)
+  ASSERT (n>0) 
+  PROVIDE ref_bitmask_energy
+  integer, parameter :: block_size = 157
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,j,k,idx,jj) SHARED(n,H_jj,u_0,keys_tmp,Nint)&
       !$OMP SHARED(v_0)
-  allocate(idx(0:n))
+  allocate(idx(0:block_size))
-  !$OMP DO SCHEDULE(guided)
+  !$OMP DO SCHEDULE(static)
   do i=1,n
     v_0(i) = H_jj(i) * u_0(i)
-    call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,n,idx)
-    do jj=1,idx(0)
-      j = idx(jj)
-      if (j/=i) then
-        call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
-        v_0(i) = v_0(i) + hij*u_0(j)
-      endif
-    enddo
   enddo
   !$OMP END DO
+  !$OMP DO SCHEDULE(guided)
+  do i0=1,n,block_size
+    do j0=1,n,block_size
+      do i=i0,min(i0+block_size-1,n)
+        call filter_connected(keys_tmp(1,1,j0),keys_tmp(1,1,i),Nint,min(block_size,i-j0+1),idx)
+        do jj=1,idx(0)
+          j = idx(jj)+j0-1
+          if ( (j<i).and.(dabs(u_0(j)) > 1.d-8)) then
+            call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
+            v_0(i) = v_0(i) + hij*u_0(j)
+            v_0(j) = v_0(j) + hij*u_0(i)
+          endif
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO NOWAIT
   deallocate(idx)
   !$OMP END PARALLEL
 end

src/Hartree_Fock/README.rst

@@ -82,7 +82,8 @@ Documentation
   Diagonal Fock matrix in the MO basis
 
 `scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1>`_
-None
+  Undocumented
+
 `do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41>`_
   If True, compute integrals on the fly
 

src/MOs/README.rst

@@ -54,8 +54,10 @@ Documentation
   Aligned variable for dimensioning of arrays
 
 `mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L21>`_
-None
+  Undocumented
+
 `save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
-None
+  Undocumented
+
 
 

src/MonoInts/kin_ao_ints.irp.f

@@ -11,6 +11,7 @@
   double precision :: A_center(3), B_center(3)
   integer :: power_A(3), power_B(3)
   double precision :: d_a_2,d_2
+  PROVIDE all_utils 
   dim1=100
   BEGIN_DOC
   ! second derivatives matrix elements in the ao basis 

src/Utils/map_module.f90

@@ -482,7 +482,7 @@ subroutine cache_map_get_interval(map, key, value, ibegin, iend, idx)
  if (idx > 0) then
    value = map%value(idx)
  else
-   value = 0.
+   value = 0._integral_kind
  endif
 end
 

src/Utils/util.irp.f

@@ -253,12 +253,16 @@ double precision function u_dot_u(u,sze)
   t3 = t2+t2
   t4 = t3+t2
   u_dot_u = 0.d0
-  do i=1,t2
+! do i=1,t2
-    u_dot_u = u_dot_u + u(t1+i)*u(t1+i) + u(t2+i)*u(t2+i) +          &
+!   u_dot_u = u_dot_u + u(t1+i)*u(t1+i) + u(t2+i)*u(t2+i) +          &
-        u(t3+i)*u(t3+i) + u(t4+i)*u(t4+i)
+!       u(t3+i)*u(t3+i) + u(t4+i)*u(t4+i)
-  enddo
+! enddo
-  do i=t4+t2+1,sze
+! do i=t4+t2+1,sze
-    u_dot_u = u_dot_u+u(i)*u(i)
+!   u_dot_u = u_dot_u+u(i)*u(i)
+! enddo
+  
+  do i=1,sze
+    u_dot_u = u_dot_u + u(i)*u(i)
   enddo
   
 end