mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-27 07:32:15 +02:00
104 lines
2.1 KiB
Fortran
104 lines
2.1 KiB
Fortran
BEGIN_PROVIDER [ integer , n_state_cis ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of states asked for the CIS vector
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_cis_dressed_n_state_cis(has)
|
|
if (has) then
|
|
call ezfio_get_cis_dressed_n_state_cis(n_state_cis)
|
|
else
|
|
n_state_cis = 5
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer , n_core_cis]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of states asked for the CIS vector
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_cis_dressed_n_core_cis(has)
|
|
if (has) then
|
|
call ezfio_get_cis_dressed_n_core_cis(n_core_cis)
|
|
else
|
|
n_core_cis = 0
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer , n_act_cis]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of states asked for the CIS vector
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_cis_dressed_n_act_cis(has)
|
|
if (has) then
|
|
call ezfio_get_cis_dressed_n_act_cis(n_act_cis)
|
|
else
|
|
n_act_cis = mo_tot_num
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ logical , mp2_dressing]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of states asked for the CIS vector
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_cis_dressed_mp2_dressing(has)
|
|
if (has) then
|
|
call ezfio_get_cis_dressed_mp2_dressing(mp2_dressing)
|
|
else
|
|
mp2_dressing = .False.
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ logical , standard_doubles]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of states asked for the CIS vector
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_cis_dressed_standard_doubles(has)
|
|
if (has) then
|
|
call ezfio_get_cis_dressed_standard_doubles(standard_doubles)
|
|
else
|
|
standard_doubles = .True.
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ logical , en_2_2]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of states asked for the CIS vector
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_cis_dressed_en_2_2(has)
|
|
if (has) then
|
|
call ezfio_get_cis_dressed_en_2_2(en_2_2)
|
|
else
|
|
en_2_2 = .False.
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|