mirror of
https://gitlab.com/scemama/eplf
synced 2024-12-23 04:43:52 +01:00
Test
This commit is contained in:
parent
8c0527d081
commit
218e33666a
@ -101,6 +101,9 @@ def write_ezfioFile(res,filename):
|
|||||||
|
|
||||||
MoTag = res.mo_types[-1]
|
MoTag = res.mo_types[-1]
|
||||||
try:
|
try:
|
||||||
|
newocc = [0. for i in range(mo_tot_num)]
|
||||||
|
while len(res.occ_num[MoTag]) < mo_tot_num:
|
||||||
|
res.occ_num[MoTag].append(newmo)
|
||||||
ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
|
ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
|
||||||
except:
|
except:
|
||||||
pass
|
pass
|
||||||
|
@ -10,6 +10,7 @@ BEGIN_PROVIDER [ real, eplf_gamma ]
|
|||||||
!N = 0.1
|
!N = 0.1
|
||||||
!eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps
|
!eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps
|
||||||
eplf_gamma = density_value_p * eps
|
eplf_gamma = density_value_p * eps
|
||||||
|
!eplf_gamma = 1.e10
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
|
BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
|
||||||
|
@ -10,9 +10,9 @@ subroutine run
|
|||||||
point(1) = 0.
|
point(1) = 0.
|
||||||
point(2) = 0.
|
point(2) = 0.
|
||||||
integer :: i
|
integer :: i
|
||||||
do i=- 60,40
|
do i=0,40
|
||||||
point(3) = real(i)/10.
|
point(3) = real(i)/10.
|
||||||
TOUCH point
|
TOUCH point
|
||||||
print *, point(3), eplf_value_p, eplf_gamma
|
print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn
|
||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
|
Loading…
Reference in New Issue
Block a user