mirror of https://gitlab.com/scemama/eplf
50 lines
961 B
Fortran
50 lines
961 B
Fortran
BEGIN_PROVIDER [ integer, elec_alpha_num ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of alpha electrons
|
|
END_DOC
|
|
elec_alpha_num = -1
|
|
call get_electrons_elec_alpha_num(elec_alpha_num)
|
|
if (elec_alpha_num <= 0) then
|
|
call abrt(irp_here,'Number of alpha electrons should be > 0')
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, elec_beta_num ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of beta electrons
|
|
END_DOC
|
|
elec_beta_num = 0
|
|
call get_electrons_elec_beta_num(elec_beta_num)
|
|
if (elec_beta_num < 0) then
|
|
call abrt(irp_here,'Number of beta electrons should be >= 0')
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, elec_num ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of electrons
|
|
END_DOC
|
|
|
|
elec_num = elec_alpha_num + elec_beta_num
|
|
ASSERT ( elec_num > 0 )
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, elec_num_2, (2) ]
|
|
|
|
BEGIN_DOC
|
|
! Number of alpha and beta electrons in an array
|
|
END_DOC
|
|
|
|
elec_num_2(1) = elec_alpha_num
|
|
elec_num_2(2) = elec_beta_num
|
|
|
|
END_PROVIDER
|
|
|