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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-14 15:43:30 +01:00

Fixed tests

This commit is contained in:
Anthony Scemama 2020-11-11 16:27:22 +01:00
parent 7c100a1a2d
commit 18e0818e9d
4 changed files with 5 additions and 9 deletions

View File

@ -15,7 +15,7 @@ function run() {
qp run scf
# qp set_frozen_core
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
eq $2 $energy $thresh
}

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@ -79,7 +79,7 @@ subroutine run
integer :: i_it, i, j, k
mo_label = 'Near-Canonical'
mo_label = 'Orthonormalized'
call Roothaan_Hall_SCF
call ezfio_set_hartree_fock_energy(SCF_energy)

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@ -3,11 +3,7 @@ subroutine orthonormalize_mos
integer :: m,p,s,i
m = size(mo_coef,1)
p = size(mo_overlap,1)
do i=1,4
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
enddo
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
SOFT_TOUCH mo_coef
end

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@ -62,7 +62,7 @@ END_DOC
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
if (scf_algorithm == 'DIIS') then
if ( (scf_algorithm == 'DIIS').and.(dabs(Delta_energy_SCF) > 1.d-6) ) then
! Store Fock and error matrices at each iteration
do j=1,ao_num
@ -166,7 +166,7 @@ END_DOC
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
size(Fock_matrix_mo,2),mo_label,1,.true.)
call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif