Merge pull request #173 from QuantumPackage/dev

Dev

AUTHORS

@@ -4,12 +4,14 @@
 - Thomas Applencourt
 - Anouar Benali
 - Michel Caffarel
+- Vijay Gopal Chilkuri
+- Yann Damour
 - Grégoire David
 - Anthony Ferté
 - Yann Garniron
 - Kevin Gasperich
-- Vijay Gopal Chilkuri
 - Emmanuel Giner
+- Fabris Kossoski
 - Pierre-François Loos
 - Jean-Paul Malrieu
 - Julien Paquier

RELEASE_NOTES.org

@@ -30,6 +30,7 @@
   - Fixed bug in DIIS
   - Fixed bug in molden (Au -> Angs)
   - Fixed bug with non-contiguous MOs in active space and deleter MOs
+  - Complete network-free installation
 
 *** User interface
 

configure

@@ -242,9 +242,9 @@ EOF
             source "${QP_ROOT}"/quantum_package.rc
             cd "${QP_ROOT}"/external/
             tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
-            echo "" | faketty ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
-            echo n  | faketty ./ocaml-bundle/configure.sh "${QP_ROOT}"
-            echo "" | faketty ./ocaml-bundle/compile.sh "${QP_ROOT}"
+            echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
+            ./ocaml-bundle/configure.sh "${QP_ROOT}"
+            echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}"
 EOF
 
     elif [[ ${PACKAGE} = bse ]] ; then

etc/cflags.rc

@@ -0,0 +1 @@
+export CFLAGS="$CFLAGS --std=gnu99"

etc/paths.rc

@@ -34,9 +34,9 @@ export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROO
 
 export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
 
-
 export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
 
+export PKG_CONFIG_PATH=$(qp_prepend_export "PKG_CONFIG_PATH" "${QP_ROOT}"/lib/pkgconfig)
 export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
 export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)
 

external/qp2-dependencies

@@ -1 +1 @@
-Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1
+Subproject commit ae9397c3b4e689a487fdd4b1425af5f519d3ea82

src/ao_one_e_ints/pseudopot.f90

@@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
       qk = dble(q)
       two_qkmp1 = 2.d0*(qk+mk)+1.d0
       do k=0,q-1
-        ! possible FPE here. To be checked
+        if (s_q_k < 1.d-32) then
+          s_q_k = 0.d0
+          exit
+        endif
         s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
-!        if (s_q_k < 1.d-32) then
-!          s_q_k = 0.d0
-!          exit
-!        endif
         sum=sum+s_q_k
         two_qkmp1 = two_qkmp1-2.d0
         qk = qk-1.d0
       enddo
       inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1))
-!      do k=0,q
-!        sum=sum+s_q_k
-!        s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
-!      enddo
 
       int=int+sum
 
@@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
       else
 
         !Compute the s_q+1_0
-!        s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
         s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
 
         if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)

src/cipsi/NEED

@@ -1,7 +1,6 @@
 perturbation
 zmq
 mpi
-davidson_undressed
 iterations
 two_body_rdm
 csf

src/dav_general_mat/dav_general.irp.f

@@ -237,7 +237,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv
           call ortho_qr(U,size(U,1),sze,shift2)
 
 !            call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
-            call hpsi                   (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
+            call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
       else
          ! Already computed in update below
          continue

src/davidson_dressed/diagonalize_ci.irp.f

@@ -60,9 +60,11 @@ END_PROVIDER
         CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
       enddo
     enddo
+    logical :: converged
+    converged = .False.
     call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
         size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
-        N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
+        N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
 
   else if (diag_algorithm == "Lapack") then
 
@@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
 !  eigenstates of the CI matrix
   END_DOC
   integer :: i,j
-  PROVIDE delta_ij
+!  PROVIDE delta_ij
+  PROVIDE dressing_column_h 
   do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = CI_eigenvectors_dressed(i,j)

src/dressing/dressing_vector.irp.f

@@ -3,6 +3,7 @@
  implicit none
  BEGIN_DOC
  ! \Delta_{state-specific}. \Psi
+ ! Diagonal element is divided by 2 because Delta = D + D^t
  END_DOC
 
  integer :: i,ii,k,j, l

src/fci/NEED

@@ -1,3 +1,4 @@
 cipsi
+davidson_undressed
 selectors_full
 generators_full