diff --git a/src/casscf/casscf.irp.f b/src/casscf/casscf.irp.f index 10a3e34a..8aaa1925 100644 --- a/src/casscf/casscf.irp.f +++ b/src/casscf/casscf.irp.f @@ -3,8 +3,8 @@ program casscf BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC - no_vvvv_integrals = .True. - SOFT_TOUCH no_vvvv_integrals +! no_vvvv_integrals = .True. +! SOFT_TOUCH no_vvvv_integrals call run end @@ -13,6 +13,7 @@ subroutine run double precision :: energy_old, energy logical :: converged integer :: iteration + PROVIDE mo_two_e_integrals_in_map converged = .False. energy = 0.d0 diff --git a/src/casscf/neworbs.irp.f b/src/casscf/neworbs.irp.f index fd94eb6a..f4319485 100644 --- a/src/casscf/neworbs.irp.f +++ b/src/casscf/neworbs.irp.f @@ -25,7 +25,7 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)] end do if (bavard) then - do i=2,nMonoEx+1 + do i=2,nMonoEx write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i) end do end if @@ -77,14 +77,14 @@ END_PROVIDER energy_improvement = SXeigenval(best_vector) + c0=SXeigenvec(1,best_vector) + if (bavard) then write(6,*) ' SXdiag : eigenvalue for best overlap with ' write(6,*) ' previous orbitals = ',SXeigenval(best_vector) write(6,*) ' weight of the 1st element ',c0 endif - c0=SXeigenvec(1,best_vector) - do i=1,nMonoEx+1 SXvector(i)=SXeigenvec(i,best_vector)/c0 end do