Merge some changes

config/gfortran_avx.cfg

@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -ffree-line-length-none -I . -mavx -g 
+FC           : gfortran -ffree-line-length-none -I . -mavx -g
 LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32

configure

@@ -102,7 +102,7 @@ curl = Info(
     default_path=join(QP_ROOT_BIN, "curl"))
 
 zlib = Info(
-    url='http://www.zlib.net/fossils/zlib-1.2.10.tar.gz',
+    url='http://www.zlib.net/fossils/zlib-1.2.11.tar.gz',
     description=' zlib',
     default_path=join(QP_ROOT_LIB, "libz.a"))
 

ocaml/create_git_sha1.sh

@@ -2,7 +2,7 @@
 
 SHA1=$(git log -1  | head -1 | cut -d ' ' -f 2)
 DATE=$(git log -1  | grep Date | cut -d ':' -f 2-)
-MESSAGE=$(git log -1  | tail -1)
+MESSAGE=$(git log -1  | tail -1 | sed 's/"/\\"/g')
 cat << EOF > Git.ml
 open Core.Std
 let sha1 = "$SHA1" |> String.strip

plugins/Full_CI/full_ci.irp.f

@@ -3,6 +3,11 @@ program full_ci
   integer                        :: i,k
 
   
+  print *,  '===================================================================='
+  print *,  'This program is slow. Consider using the Full_CI_ZMQ module instead.'
+  print *,  '===================================================================='
+  call sleep(2)
+
   double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
   integer                        :: N_st, degree
   N_st = N_states

plugins/Full_CI_ZMQ/selection.irp.f

@@ -50,7 +50,7 @@ subroutine assert(cond, msg)
     print *, "assert failed: "//msg
     stop
   end if
-end 
+end subroutine
 
 
 subroutine get_mask_phase(det, phasemask)
@@ -72,7 +72,7 @@ subroutine get_mask_phase(det, phasemask)
       end do
     end do
   end do
-end 
+end subroutine
 
 
 subroutine select_connected(i_generator,E0,pt2,b,subset)
@@ -98,9 +98,9 @@ subroutine select_connected(i_generator,E0,pt2,b,subset)
       particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
 
     enddo
-    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
+    call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
   enddo
-end 
+end subroutine
 
 
 double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
@@ -271,7 +271,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
   end do
 end 
 
-subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
+subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
   use bitmasks
   use selection_types
   implicit none
@@ -373,7 +373,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   integer :: nb_count
   do s1=1,2
     do i1=N_holes(s1),1,-1   ! Generate low excitations first
-      
       h1 = hole_list(i1,s1)
       call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
       
@@ -491,7 +490,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
       enddo
     enddo
   enddo
-end 
+end subroutine
 
 
 

plugins/MRPT_Utils/new_way_second_order_coef.irp.f

@@ -210,6 +210,10 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
 
                  ! < det_tmp     | H | det_tmp_bis >  = F_{aorb,borb}
                  hab = (fock_operator_local(aorb,borb,kspin) ) * phase  
+            if(hab /= hab)then ! check NaN
+             print*, '1'
+             stop
+            endif
                  ! < jdet | H | det_tmp_bis > = phase * (ir|cv)
                  call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
                  if(ispin == jspin)then
@@ -251,8 +255,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
                  call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
 !                ! < det_tmp | H | det_tmp_bis >  = F_{aorb,borb}
                  hab = fock_operator_local(aorb,borb,kspin) * phase  
-!            if(isnan(hab))then
-            if(hab /= hab)then
+            if(hab /= hab)then ! check NaN
              print*, '2'
              stop
             endif

scripts/compilation/qp_create_ninja.py

@@ -476,7 +476,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
     # ~#~#~#~#~#~ #
 
     l_creation = [join(path_module.abs, i)
-                  for i in ["irpf90.make", "irpf90_entities", "tags",
+                  for i in ["irpf90_entities", "tags",
                             "IRPF90_temp/build.ninja"]]
     str_creation = " ".join(l_creation)
 

scripts/module/module_handler.py

@@ -298,7 +298,7 @@ if __name__ == '__main__':
                 # Don't update if we are not in the main repository
                 from is_master_repository import is_master_repository
                 if not is_master_repository:
-                    sys.exit()
+                    sys.exit(0)
 
                 path = os.path.join(module_abs, ".gitignore")
 

src/Davidson/diagonalization.irp.f

@@ -354,7 +354,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
   write(iunit,'(A)') trim(write_buffer)
   write_buffer = ' Iter'
   do i=1,N_st
-    write_buffer = trim(write_buffer)//'            Energy          Residual'
+    write_buffer = trim(write_buffer)//'            Energy           Residual'
   enddo
   write(iunit,'(A)') trim(write_buffer)
   write_buffer = '===== '