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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00

Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

This commit is contained in:
Anthony Scemama 2020-12-10 10:43:41 +01:00
commit e25c8abb0f
5 changed files with 9 additions and 7 deletions

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@ -54,7 +54,7 @@ FCFLAGS : -msse4.2 -O2 -ip -ftz
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -C -fpe0 -implicitnone
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags

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@ -22,10 +22,11 @@ subroutine write_time(iunit)
write(6,*)
call print_memory_usage()
call cpu_time(ct)
ct = ct - output_cpu_time_0
call wall_time(wt)
wt = wt - output_wall_time_0
write(6,'(A,F14.6,A,F14.6,A)') &
'.. >>>>> [ WALL TIME: ', wt-output_wall_time_0, &
' s ] [ CPU TIME: ', ct-output_cpu_time_0, ' s ] <<<<< ..'
'.. >>>>> [ WALL TIME: ', wt, ' s ] [ CPU TIME: ', ct, ' s ] <<<<< ..'
write(6,*)
end

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@ -11,11 +11,10 @@ function run() {
qp edit --check
qp reset --mos
qp set scf_utils n_it_scf_max 50
qp set ao_one_e_ints lin_dep_cutoff 1.e-50
qp run scf
# qp set_frozen_core
energy="$(ezfio get hartree_fock energy)"
eq $2 $energy $thresh
eq $energy $2 $thresh
}

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@ -15,7 +15,8 @@ subroutine huckel_guess
A = 0.d0
do j=1,ao_num
do i=1,ao_num
A(i,j) = c * ao_overlap(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
A(i,j) = c * ao_overlap(i,j) * &
(ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j) )
enddo
A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j)
enddo

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@ -1550,6 +1550,7 @@ subroutine nullify_small_elements(m,n,A,LDA,thresh)
amax = max(dabs(A(i,j)), amax)
enddo
enddo
if (amax == 0.d0) return
amax = 1.d0/amax
! Remove tiny elements