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ELF for nspin=1 was wrong in v.6.8 

The extension of ELF to spin-polarized cases had broken ELF in v.6.8.
Not sure it is correct now (just less wrong) due to absence of tests
This commit is contained in:
Paolo Giannozzi 2021-12-09 14:28:37 +01:00
parent d56b3b09bb
commit 849c830cb0
2 changed files with 26 additions and 18 deletions
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1
Doc/release-notes
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@ -30,6 +30,7 @@ Fixed in 7.0 version:
tag (thanks to Miguel Marques for reporting this)
* atomic: the exchange of two lines in import_upf.f90 had broken PAW tests
since v.6.5 (thanks to Chiara Biz for reporting, to AdC for fixing)
* Calculation of ELF for spin-unpolarized cases was grossly wrong in v.6.8
Incompatible changes in 7.0 version:
* Changes to Makefiles and to file "make.inc" (they must be regenerated)

43
PP/src/elf.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2005 PWSCF group
!
! Copyright (C) 2001-2021 Quantum ESPRESSO Foundation
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -33,7 +33,7 @@ SUBROUTINE do_elf (elf)
USE io_files, ONLY: restart_dir
USE klist, ONLY: nks, xk, ngk, igk_k
USE lsda_mod, ONLY: nspin
USE scf, ONLY: rho
USE scf, ONLY: rho, rhoz_or_updw
USE symme, ONLY: sym_rho, sym_rho_init
USE wvfct, ONLY: nbnd, wg
USE control_flags, ONLY: gamma_only
@ -135,17 +135,16 @@ SUBROUTINE do_elf (elf)
! aux --> charge density in Fourier space
! aux2 --> iG * rho(G)
!
ALLOCATE ( tbos(dfftp%nnr,2), aux2(dfftp%nnr) )
ALLOCATE ( tbos(dfftp%nnr,nspin), aux2(dfftp%nnr) )
!
! set rho%of_r(:,1) = spin up, rho%of_r(:,2) = spin down charge
!
IF (nspin == 1) THEN
rho%of_r (:, 2) = 0.d0
ENDIF
rho%of_r (:, 2) = (rho%of_r (:, 1) - rho%of_r (:, 2))*0.5d0
rho%of_r (:, 1) = rho%of_r (:, 1) - rho%of_r (:, 2)
DO k = 1, 2
IF (nspin == 2) CALL rhoz_or_updw( rho, 'r_and_g', '->updw' )
!
! FIXME: the following gradient calculation could be performed
! in a more straightforward way using "fft_gradient_r2r"
!
DO k = 1, nspin
tbos(:,k) = 0.d0
aux(:) = cmplx( rho%of_r(:, k), 0.d0 ,kind=DP)
CALL fwfft ('Rho', aux, dfftp)
@ -173,13 +172,21 @@ SUBROUTINE do_elf (elf)
fac = 5.d0 / (3.d0 * (6.d0 * pi**2) ** (2.d0 / 3.d0) )
elf(:) = 0.d0
DO i = 1, dfftp%nnr
IF ( (rho%of_r (i,1) > 1.d-30).and.(rho%of_r (i,2) > 1.d-30) ) THEN
d = fac / ( rho%of_r(i,1)**(5d0/3d0) + rho%of_r(i,2)**(5d0/3d0) ) &
*(kkin(i) - 0.25d0*tbos(i,1)/rho%of_r(i,1) - &
0.25d0*tbos(i,2)/rho%of_r(i,2) + 1.d-5)
elf (i) = 1.0d0 / (1.0d0 + d**2)
IF ( nspin == 2 ) THEN
IF ( (rho%of_r (i,1) > 1.d-30).and.(rho%of_r (i,2) > 1.d-30) ) THEN
d = fac / ( rho%of_r(i,1)**(5d0/3d0) + rho%of_r(i,2)**(5d0/3d0) ) &
*(kkin(i) - 0.25d0*tbos(i,1)/rho%of_r(i,1) - &
0.25d0*tbos(i,2)/rho%of_r(i,2) + 1.d-5)
elf (i) = 1.0d0 / (1.0d0 + d**2)
ENDIF
ELSE
IF ( rho%of_r (i,1) > 1.d-30 ) THEN
d = fac / ( rho%of_r(i,1)**(5d0/3d0) ) &
*(kkin(i) - 0.25d0*tbos(i,1)/rho%of_r(i,1) + 1.d-5)
elf (i) = 1.0d0 / (1.0d0 + d**2)
END IF
ENDIF
ENDDO
END DO
DEALLOCATE (aux, aux2, tbos, kkin)
RETURN
@ -270,7 +277,7 @@ SUBROUTINE do_sl2rho (sl2rho)
v, 3, work, 24, iwork, ifail, info )
!
IF ( info > 0) THEN
CALL errore('do_sl2rho','failed to diagonlize',info)
CALL errore('do_sl2rho','failed to diagonalize',info)
ELSEIF (info < 0) THEN
call errore('do_sl2rho','illegal arguments in DSYEVX',-info)
ENDIF