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Fixed small bugs

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This commit is contained in:
Anthony Scemama 2019-06-27 23:06:35 +02:00
parent 9bb66d5b3a
commit 92e44f53ba
2 changed files with 6 additions and 5 deletions
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5
src/casscf/casscf.irp.f
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@ -3,8 +3,8 @@ program casscf
BEGIN_DOC BEGIN_DOC
! TODO : Put the documentation of the program here ! TODO : Put the documentation of the program here
END_DOC END_DOC
no_vvvv_integrals = .True. ! no_vvvv_integrals = .True.
SOFT_TOUCH no_vvvv_integrals ! SOFT_TOUCH no_vvvv_integrals
call run call run
end end
@ -13,6 +13,7 @@ subroutine run
double precision :: energy_old, energy double precision :: energy_old, energy
logical :: converged logical :: converged
integer :: iteration integer :: iteration
PROVIDE mo_two_e_integrals_in_map
converged = .False. converged = .False.
energy = 0.d0 energy = 0.d0

6
src/casscf/neworbs.irp.f
View File

@ -25,7 +25,7 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
end do end do
if (bavard) then if (bavard) then
do i=2,nMonoEx+1 do i=2,nMonoEx
write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i) write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
end do end do
end if end if
@ -77,14 +77,14 @@ END_PROVIDER
energy_improvement = SXeigenval(best_vector) energy_improvement = SXeigenval(best_vector)
c0=SXeigenvec(1,best_vector)
if (bavard) then if (bavard) then
write(6,*) ' SXdiag : eigenvalue for best overlap with ' write(6,*) ' SXdiag : eigenvalue for best overlap with '
write(6,*) ' previous orbitals = ',SXeigenval(best_vector) write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
write(6,*) ' weight of the 1st element ',c0 write(6,*) ' weight of the 1st element ',c0
endif endif
c0=SXeigenvec(1,best_vector)
do i=1,nMonoEx+1 do i=1,nMonoEx+1
SXvector(i)=SXeigenvec(i,best_vector)/c0 SXvector(i)=SXeigenvec(i,best_vector)/c0
end do end do