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workaround for beef gga - libxc part (secondary)

This commit is contained in:
fabrizio22 2021-09-09 15:12:58 +02:00
parent d4d96408bd
commit 1ca8f30c9a
1 changed files with 7 additions and 2 deletions
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9
XClib/xc_wrapper_gga.f90
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@ -137,6 +137,9 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
!
CALL gcxc( length, ABS(rho(:,1)), sigma, ex, ec, v1x(:,1), v2x(:,1), v1c(:,1), v2c(:,1) )
!
IF ( igcx==43 .OR. igcc==14 ) CALL gcxc_beef( length, ABS(rho(:,1)), grho2(:,1), ex, ec, &
v1x(:,1), v2x(:,1), v1c(:,1), v2c(:,1) )
!
DO k = 1, length
sgn(1) = SIGN(1._DP, rho(k,1))
ex(k) = ex(k) * sgn(1)
@ -214,7 +217,8 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
( grho(2,:,1) + grho(2,:,2) )**2 + &
( grho(3,:,1) + grho(3,:,2) )**2
!
CALL gcc_spin( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
IF ( igcc/=14 ) CALL gcc_spin( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
IF ( igcc==14 ) CALL gcc_spin_beef( length, rh, zeta, grho2(:,1), ec, v1c, v2c(:,1) )
!
v2c(:,2) = v2c(:,1)
IF ( PRESENT(v2c_ud) ) v2c_ud(:) = v2c(:,1)
@ -262,7 +266,8 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
grho2(:,is) = grho(1,:,is)**2 + grho(2,:,is)**2 + grho(3,:,is)**2
ENDDO
!
CALL gcx_spin( length, rho, grho2, ex, v1x, v2x )
IF ( igcx/=43 ) CALL gcx_spin( length, rho, grho2, ex, v1x, v2x )
IF ( igcx==43 ) CALL gcx_spin_beef( length, rho, grho2, ex, v1x, v2x )
!
ENDIF
!