mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Cleaning
This commit is contained in:
parent
d6b970e8a7
commit
57709397d1
@ -12,6 +12,7 @@
|
|||||||
integer :: n1,n2,n3,n4
|
integer :: n1,n2,n3,n4
|
||||||
integer :: f1,f2,f3,f4,f1234
|
integer :: f1,f2,f3,f4,f1234
|
||||||
|
|
||||||
|
PROVIDE has_libint
|
||||||
! =================== !
|
! =================== !
|
||||||
! Loop over the shell !
|
! Loop over the shell !
|
||||||
! =================== !
|
! =================== !
|
||||||
@ -85,7 +86,6 @@
|
|||||||
!Verify with the manu's one
|
!Verify with the manu's one
|
||||||
ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
|
ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
|
||||||
|
|
||||||
if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) ) THEN
|
|
||||||
|
|
||||||
print*, bf1,bf2,bf3,bf4
|
print*, bf1,bf2,bf3,bf4
|
||||||
print*,"r", ref
|
print*,"r", ref
|
||||||
@ -94,6 +94,7 @@
|
|||||||
print*,"l/r", libint/ref
|
print*,"l/r", libint/ref
|
||||||
print*,"n", norm
|
print*,"n", norm
|
||||||
|
|
||||||
|
if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) ) THEN
|
||||||
call exit(1)
|
call exit(1)
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
@ -4,3 +4,5 @@ work
|
|||||||
save
|
save
|
||||||
empty logical
|
empty logical
|
||||||
|
|
||||||
|
libint
|
||||||
|
empty logical
|
||||||
|
@ -1,10 +1,19 @@
|
|||||||
use libint_module
|
use libint_module
|
||||||
BEGIN_PROVIDER [ logical, libint_initialized ]
|
BEGIN_PROVIDER [ logical, has_libint ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! if true, libint is initialized
|
! If true, use libint
|
||||||
END_DOC
|
END_DOC
|
||||||
|
character :: y
|
||||||
|
call getenv('QP_LIBINT', y)
|
||||||
|
if (y=='1') then
|
||||||
|
has_libint = .True.
|
||||||
call init_libint(trim(ezfio_filename)//char((0)))
|
call init_libint(trim(ezfio_filename)//char((0)))
|
||||||
|
else
|
||||||
|
PROVIDE ezfio_filename
|
||||||
|
has_libint = .False.
|
||||||
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, shell_num ]
|
BEGIN_PROVIDER [ integer, shell_num ]
|
||||||
@ -12,8 +21,11 @@ BEGIN_PROVIDER [ integer, shell_num ]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Number of shells
|
! Number of shells
|
||||||
END_DOC
|
END_DOC
|
||||||
PROVIDE libint_initialized
|
if (has_libint) then
|
||||||
shell_num = get_nb_shell()
|
shell_num = get_nb_shell()
|
||||||
|
else
|
||||||
|
stop 'shell_num not implemented without libint'
|
||||||
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -23,8 +35,11 @@ BEGIN_PROVIDER [ integer, shell_idx, (2,shell_num) ]
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Contains the 1st and last AO index in each shell
|
! Contains the 1st and last AO index in each shell
|
||||||
END_DOC
|
END_DOC
|
||||||
PROVIDE libint_initialized
|
if (has_libint) then
|
||||||
call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
|
call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
|
||||||
|
else
|
||||||
|
stop 'shell_idx not implemented without libint'
|
||||||
|
endif
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user