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Fixed previous commit

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This commit is contained in:
Anthony Scemama 2019-07-02 23:30:36 +02:00
parent 1db247b27e
commit 05df77ddb8
3 changed files with 29 additions and 30 deletions
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16
src/bitmask/core_inact_act_virt.irp.f
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@ -228,6 +228,8 @@ END_PROVIDER
list_core_reverse(i) = n
endif
enddo
print *, 'Core MOs:'
print *, list_core(1:n_core_orb)
END_PROVIDER
@ -249,6 +251,8 @@ END_PROVIDER
list_inact_reverse(i) = n
endif
enddo
print *, 'Inactive MOs:'
print *, list_inact(1:n_inact_orb)
END_PROVIDER
@ -270,6 +274,8 @@ END_PROVIDER
list_virt_reverse(i) = n
endif
enddo
print *, 'Virtual MOs:'
print *, list_virt(1:n_virt_orb)
END_PROVIDER
@ -291,6 +297,8 @@ END_PROVIDER
list_del_reverse(i) = n
endif
enddo
print *, 'Deleted MOs:'
print *, list_del(1:n_del_orb)
END_PROVIDER
@ -312,6 +320,8 @@ END_PROVIDER
list_act_reverse(i) = n
endif
enddo
print *, 'Active MOs:'
print *, list_act(1:n_act_orb)
END_PROVIDER
@ -330,6 +340,8 @@ END_PROVIDER
do i = 1, n_core_inact_orb
list_core_inact_reverse(list_core_inact(i)) = i
enddo
print *, 'Core and Inactive MOs:'
print *, list_core_inact(1:n_core_inact_orb)
END_PROVIDER
@ -346,6 +358,8 @@ END_PROVIDER
do i = 1, n_core_inact_act_orb
list_core_inact_act_reverse(list_core_inact_act(i)) = i
enddo
print *, 'Core, Inactive and Active MOs:'
print *, list_core_inact_act(1:n_core_inact_act_orb)
END_PROVIDER
@ -362,5 +376,7 @@ END_PROVIDER
do i = 1, n_inact_act_orb
list_inact_act_reverse(list_inact_act(i)) = i
enddo
print *, 'Inactive and Active MOs:'
print *, list_inact_act(1:n_inact_act_orb)
END_PROVIDER

8
src/casscf/bielec.irp.f
View File

@ -10,9 +10,9 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
bielec_PQxx = 0.d0
do i=1,n_core_inact_orb
ii=list_core(i)
ii=list_core_inact(i)
do j=i,n_core_inact_orb
jj=list_core(j)
jj=list_core_inact(j)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
end do
@ -56,9 +56,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
bielec_PxxQ = 0.d0
do i=1,n_core_inact_orb
ii=list_core(i)
ii=list_core_inact(i)
do j=i,n_core_inact_orb
jj=list_core(j)
jj=list_core_inact(j)
call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
do p=1,mo_num
do q=1,mo_num

35
src/selectors_full/selectors.irp.f
View File

@ -38,35 +38,18 @@ END_PROVIDER
END_DOC
integer :: i,k
! if (threshold_selectors == 1.d0) then
!
! do i=1,N_det_selectors
! do k=1,N_int
! psi_selectors(k,1,i) = psi_det(k,1,i)
! psi_selectors(k,2,i) = psi_det(k,2,i)
! enddo
! enddo
! do k=1,N_states
! do i=1,N_det_selectors
! psi_selectors_coef(i,k) = psi_coef(i,k)
! enddo
! enddo
!
! else
do i=1,N_det_selectors
do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
enddo
enddo
do k=1,N_states
do i=1,N_det_selectors
do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
enddo
enddo
do k=1,N_states
do i=1,N_det_selectors
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
enddo
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
enddo
enddo
! endif
END_PROVIDER