Merge eos:quantum_package

plugins/QMC/save_for_qmcpack.irp.f

@@ -21,6 +21,6 @@ program qmcpack
   enddo
   call save_mos
   call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
-  call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
+  call system('$QP_ROOT/src/QMC/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
 
 end

plugins/QMC/truncate_wf_spin.irp.f

@@ -1,4 +1,10 @@
-program e_curve
+program truncate
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call run
+end
+
+subroutine run
   use bitmasks
   implicit none
   integer :: i,j,k, kk, nab, m, l
@@ -6,9 +12,6 @@ program e_curve
   integer, allocatable :: iorder(:)
   double precision , allocatable :: norm_sort(:)
   double precision :: e_0(N_states)
-  if (.not.read_wf) then
-    stop 'Please set read_wf to true'
-  endif
 
   PROVIDE mo_bielec_integrals_in_map H_apply_buffer_allocated
 
@@ -21,8 +24,6 @@ program e_curve
   allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det))
   allocate(u_0(N_det,N_states),v_0(N_det,N_states))
 
-  read(*,*) ci_threshold
-
   norm_sort(0) = 0.d0
   iorder(0) = 0
   do i=1,n_det_alpha_unique
@@ -100,7 +101,7 @@ program e_curve
     print *,  'Energy', E
     exit
   enddo
-  call wf_of_psi_bilinear_matrix()
+  call wf_of_psi_bilinear_matrix(.True.)
   call save_wavefunction
 
   deallocate (iorder, norm_sort)

src/Determinants/slater_rules.irp.f

@@ -1503,14 +1503,16 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,
     !DIR$ LOOP COUNT (1000)
     do i=1,sze
       d = 0
+      degree_alpha = 0
+      degree_beta  = 0
       !DIR$ LOOP COUNT MIN(4)
       do m=1,Nint
         d = d + popcnt(xor( key1(m,1,i), key2(m,1)))                 &
               + popcnt(xor( key1(m,2,i), key2(m,2)))
         key_tmp(m,1) = xor(key1(m,1,i),key2(m,1))
         key_tmp(m,2) = xor(key1(m,2,i),key2(m,2))
-        degree_alpha = popcnt(key_tmp(m,1)) 
-        degree_beta  = popcnt(key_tmp(m,2)) 
+        degree_alpha += popcnt(key_tmp(m,1)) 
+        degree_beta  += popcnt(key_tmp(m,2)) 
       enddo
       if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin
         degree(l) = ishft(d,-1)
@@ -1661,12 +1663,13 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre
     do i=1,sze
       d = 0
       exchange_1 = 0
+      exchange_2 = 0
       !DIR$ LOOP COUNT MIN(4)
       do m=1,Nint
         d = d + popcnt(xor( key1(m,1,i), key2(m,1)))                 &
               + popcnt(xor( key1(m,2,i), key2(m,2)))
-        exchange_1 = popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))  
-        exchange_2 = popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))   
+        exchange_1 += popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2))))  
+        exchange_2 += popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2))))   
       enddo
       if (d > 4)cycle
       if (d ==4)then  
@@ -2225,7 +2228,7 @@ subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
       degree = sum(popcnt(xorvec(1:4)))
 
     case default
-      do l=1,N_int
+      do l=1,Nint
         xorvec(l) = xor( key1(l), key2(l))
       enddo
       degree = sum(popcnt(xorvec(1:Nint)))

src/Determinants/spindeterminants.irp.f

@@ -1217,7 +1217,6 @@ subroutine wf_of_psi_bilinear_matrix(truncate)
   integer                        :: idx
   integer, external              :: get_index_in_psi_det_sorted_bit
   double precision               :: norm(N_states)
-  PROVIDE psi_bilinear_matrix
 
   do k=1,N_det
    i = psi_bilinear_matrix_rows(k)