blob: 2deaca03219d2b7e2113bb5d65bd71f5729f0191 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
|
! { dg-do compile }
! { dg-options "-O3" }
MODULE qs_efield_berry
TYPE cp_error_type
END TYPE
INTEGER, PARAMETER :: dp=8
TYPE qs_energy_type
REAL(KIND=dp), POINTER :: efield
END TYPE
TYPE qs_environment_type
END TYPE
INTERFACE
SUBROUTINE foo(qs_env,energy,error)
IMPORT
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(cp_error_type) :: error
TYPE(qs_energy_type), POINTER :: energy
END SUBROUTINE
END INTERFACE
CONTAINS
SUBROUTINE qs_efield_mo_derivatives()
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(cp_error_type) :: error
COMPLEX(dp) :: zi(3), zphase(3)
REAL(dp) :: ci(3)
TYPE(qs_energy_type), POINTER :: energy
CALL foo(qs_env, energy, error)
zi = zi * zphase
ci = AIMAG(LOG(zi))
DO idir=1,3
ener_field=ener_field+ci(idir)*fieldfac(idir)
END DO
energy%efield=ener_field
END SUBROUTINE qs_efield_mo_derivatives
END MODULE qs_efield_berry
|
