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Merge olympe:~/quantum_package

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Anthony Scemama 2018-10-30 18:13:46 +01:00
commit b40e50a4a5
2 changed files with 4 additions and 4 deletions
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4
src/Hartree_Fock/Roothaan_Hall_SCF.irp.f
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@ -103,12 +103,12 @@ END_DOC
do while (Delta_Energy_SCF > 0.d0) do while (Delta_Energy_SCF > 0.d0)
mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save mo_coef(1:ao_num,1:mo_tot_num) = mo_coef_save
TOUCH mo_coef TOUCH mo_coef
level_shift = level_shift + 0.1d0 level_shift = level_shift + 1.0d0
mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num) mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_Fock_matrix_MO(1:ao_num,1:mo_tot_num)
TOUCH mo_coef level_shift TOUCH mo_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous Delta_Energy_SCF = HF_energy - energy_SCF_previous
energy_SCF = HF_energy energy_SCF = HF_energy
if (level_shift-level_shift_save > 1.d0) exit if (level_shift-level_shift_save > 20.d0) exit
dim_DIIS=0 dim_DIIS=0
enddo enddo
level_shift = level_shift_save level_shift = level_shift_save

4
src/Iterations/print_summary.irp.f
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@ -7,7 +7,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
double precision, intent(in) :: e_(N_states), pt2_(N_states), variance_(N_states), norm_(N_states), error_(N_states) double precision, intent(in) :: e_(N_states), pt2_(N_states), variance_(N_states), norm_(N_states), error_(N_states)
integer :: i, k integer :: i, k
integer :: N_states_p integer :: N_states_p
character*(8) :: pt2_string character*(9) :: pt2_string
character*(512) :: fmt character*(512) :: fmt
@ -36,7 +36,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1) write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0 write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
endif endif
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p) write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
write(*,'(A)') '#' write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p) write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)