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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00

Fixed small bugs

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

View File

@ -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

View File

@ -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