added rotate mos

etc/local.rc

@@ -16,6 +16,6 @@
 # export OMP_NUM_THREADS=16
 
 # Name of the network interface to be chosen
-# export QP_NIC=ib0
+  export QP_NIC=lo
 
 

src/bitmask/bitmasks.irp.f

@@ -466,35 +466,17 @@ END_PROVIDER
 
 
  BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
-&BEGIN_PROVIDER [ integer, n_core_inact_act_orb ]
  implicit none
  BEGIN_DOC
  ! Reunion of the core, inactive and active bitmasks
  END_DOC
  integer :: i,j
 
- n_core_inact_act_orb = 0
  do i = 1, N_int
-  reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
+  reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
-  reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
+  reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
-  n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
  enddo
  END_PROVIDER
- BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)]
-&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num)]
-  implicit none
- integer :: occ_inact(N_int*bit_kind_size)
- integer :: itest,i
- occ_inact = 0
- call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
- list_inact_reverse = 0
- do i = 1, n_core_inact_act_orb
-  list_core_inact_act(i) = occ_inact(i)
-  list_core_inact_act_reverse(occ_inact(i)) = i
- enddo
-END_PROVIDER
-
-
 
 
  BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
@@ -563,8 +545,8 @@ END_PROVIDER
  END_DOC
  integer :: i,j
  do i = 1, N_int
-  reunion_of_cas_inact_bitmask(i,1) = ior(cas_bitmask(i,1,1),inact_bitmask(i,1))
+  reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
-  reunion_of_cas_inact_bitmask(i,2) = ior(cas_bitmask(i,2,1),inact_bitmask(i,2))
+  reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
  enddo
  END_PROVIDER
 

src/bitmask/core_inact_act_virt.irp.f

@@ -194,3 +194,53 @@ END_PROVIDER
 
 END_PROVIDER 
 
+BEGIN_PROVIDER [integer, n_inact_act ]
+ implicit none
+ n_inact_act = (n_inact_orb+n_act_orb)
+
+END_PROVIDER 
+
+BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act)]
+ integer :: i,itmp
+ itmp = 0
+ do i = 1, n_inact_orb
+  itmp += 1
+  list_inact_act(itmp) = list_inact(i) 
+ enddo
+ do i = 1, n_act_orb
+  itmp += 1
+  list_inact_act(itmp) = list_act(i) 
+ enddo
+END_PROVIDER 
+
+BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
+ implicit none
+ n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
+
+END_PROVIDER 
+
+ BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)]
+&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)]
+ integer :: i,itmp
+ itmp = 0
+ do i = 1, n_core_orb
+  itmp += 1
+  list_core_inact_act(itmp) = list_core(i) 
+ enddo
+ do i = 1, n_inact_orb
+  itmp += 1
+  list_core_inact_act(itmp) = list_inact(i) 
+ enddo
+ do i = 1, n_act_orb
+  itmp += 1
+  list_core_inact_act(itmp) = list_act(i) 
+ enddo
+
+ integer :: occ_inact(N_int*bit_kind_size)
+ occ_inact = 0
+ call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
+ list_inact_reverse = 0
+ do i = 1, n_core_inact_act_orb
+  list_core_inact_act_reverse(occ_inact(i)) = i
+ enddo
+END_PROVIDER 

src/tools/print_ci_vectors.irp.f

@@ -27,7 +27,7 @@ subroutine routine
  do i = 1, N_det
   print *, 'Determinant ', i
   call debug_det(psi_det(1,1,i),N_int)
-  print '(4E20.12,X)', dabs(psi_coef(i,k), k=1,N_states)
+  print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states)
   print *, ''
   print *, ''
  enddo

src/tools/rotate_mos.irp.f

@@ -0,0 +1,18 @@
+program rotate_mos
+ implicit none
+ integer :: iorb,jorb
+ read(5,*)iorb,jorb
+ double precision, allocatable :: mo_coef_tmp(:,:)
+ allocate(mo_coef_tmp(ao_num,mo_num))
+ mo_coef_tmp = mo_coef
+ integer :: i,j
+ double precision :: dsqrt2_inv
+ dsqrt2_inv = 1.d0/dsqrt(2.d0)
+ do i = 1, ao_num
+  mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
+  mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
+ enddo
+ touch mo_coef 
+ call save_mos
+
+end