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|
!
! Copyright (C) 2002 FPMD group
! 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! BEGIN manual
!==----------------------------------------------==!
MODULE wave_base
!==----------------------------------------------==!
! (describe briefly what this module does...)
! ----------------------------------------------
! END manual
USE kinds
IMPLICIT NONE
SAVE
PRIVATE
REAL(DP) :: frice = 0.0_DP ! friction parameter for electronic
! damped dynamics
REAL(DP) :: grease = 0.0_DP ! friction parameter for electronic
! damped dynamics
PUBLIC :: dotp, hpsi, rande_base, gram_kp_base, gram_gamma_base
PUBLIC :: converg_base, rande_base_s, scalw
PUBLIC :: wave_steepest
PUBLIC :: wave_verlet
PUBLIC :: wave_speed2
PUBLIC :: frice, grease
INTERFACE dotp
MODULE PROCEDURE dotp_gamma, dotp_kp, dotp_gamma_n, dotp_kp_n
END INTERFACE
INTERFACE hpsi
MODULE PROCEDURE hpsi_gamma, hpsi_kp
END INTERFACE
INTERFACE converg_base
MODULE PROCEDURE converg_base_gamma, converg_base_kp
END INTERFACE
!==----------------------------------------------==!
CONTAINS
!==----------------------------------------------==!
SUBROUTINE gram_kp_base(wf, gid)
USE mp, ONLY: mp_sum
COMPLEX(DP) :: wf(:,:)
INTEGER, INTENT(IN) :: gid
COMPLEX(DP), PARAMETER :: one = ( 1.0_DP,0.0_DP)
COMPLEX(DP), PARAMETER :: onem = (-1.0_DP,0.0_DP)
COMPLEX(DP), PARAMETER :: zero = ( 0.0_DP,0.0_DP)
REAL(DP), PARAMETER :: small = 1.e-16_DP
COMPLEX(DP), ALLOCATABLE :: s(:)
REAL(DP) :: anorm
INTEGER :: ib, ngw, nb
ngw = SIZE(wf, 1)
nb = SIZE(wf, 2)
ALLOCATE( s(nb) )
DO ib = 1, nb
IF(ib > 1)THEN
s = zero
CALL ZGEMV &
('C', ngw, ib-1, one, wf(1,1), ngw, wf(1,ib), 1, zero, s(1), 1)
CALL mp_sum(s,gid)
CALL ZGEMV &
('N', ngw, ib-1, onem, wf(1,1), ngw, s(1), 1, one, wf(1,ib), 1)
END IF
anorm = SUM( DBLE( wf(:,ib) * CONJG(wf(:,ib)) ) )
CALL mp_sum(anorm, gid)
anorm = 1.0_DP / MAX( SQRT(anorm), small )
CALL zdscal(ngw, anorm, wf(1,ib), 1)
END DO
DEALLOCATE( s )
RETURN
END SUBROUTINE gram_kp_base
!==----------------------------------------------==!
!==----------------------------------------------==!
! BEGIN manual
SUBROUTINE gram_gamma_base(wf, gzero, gid)
! Gram-Schmidt orthogonalization procedure
! input: cp(2,ngik,n) = ( <g(1 )|psi(1)>..<g(1 )|psi(k)>..<g(1 )|psi(n)> )
! ( <g(2 )|psi(1)>..<g(2 )|psi(k)>..<g(2 )|psi(n)> )
! ( ...............................................)
! ( <g(ng)|psi(1)>..<g(ng)|psi(k)>..<g(ng)|psi(n)> )
! output: the same orthogonalized
! ----------------------------------------------
! line 7&8 : s(k) = -<psi(k)|g(1)><g(1)|psi(i)> k=1,..,i-1 (orthonormal)
! i (non-orthogonal)
! line 9 : s(k) = 2*sum_g{<psi(k)|g><g|psi(i)>} + s(k)
! line 10 : <g|psi(i)> = <g|psi(i)> - sum_k {s(k) <g|psi(k)>}
! lines 12-15: normalize |psi(i)>
! note: line 2 com. out due to im(<g(1)|psi(k)>)=0 for all k (gam. p. is ass.)
! s(k) is added in 9 to av. doub. count. of <psi(k)|g(1)><g(1)|psi(i)>
! |psi(i)> after line 10 is orthogonal to |psi(k)> k=1,...,i-1
! ----------------------------------------------
! END manual
USE mp, ONLY: mp_sum
COMPLEX(DP), INTENT(INOUT) :: wf(:,:)
INTEGER, INTENT(IN) :: gid
LOGICAL, INTENT(IN) :: gzero
REAL(DP), PARAMETER :: one = 1.0_DP
REAL(DP), PARAMETER :: two = 2.0_DP
REAL(DP), PARAMETER :: onem = -1.0_DP
REAL(DP), PARAMETER :: zero = 0.0_DP
REAL(DP), PARAMETER :: small = 1.e-16_DP
REAL(DP) :: dnrm2
REAL(DP), ALLOCATABLE :: s(:)
REAL(DP) :: anorm, wftmp
INTEGER :: ib, nwfr, ngw, nb
ngw = SIZE(wf, 1)
nb = SIZE(wf, 2)
nwfr = SIZE(wf, 1) * 2
ALLOCATE( s(nb) )
DO ib = 1, nb
IF(ib.GT.1)THEN
s = zero
! ... only the processor that own G=0
IF(gzero) THEN
wftmp = -DBLE(wf(1,ib))
CALL daxpy(ib-1, wftmp, wf(1,1), nwfr, s(1), 1)
END IF
CALL DGEMV('T', nwfr, ib-1, two, wf(1,1), nwfr, wf(1,ib), 1, one, s(1), 1)
CALL mp_sum(s, gid)
!WRITE( stdout, fmt = '(I3, 16F8.2)' ) mpime, s(1:nb)
CALL DGEMV('N', nwfr, ib-1, onem, wf(1,1), nwfr, s(1), 1, one, wf(1,ib), 1)
END IF
IF(gzero) THEN
anorm = dnrm2( 2*(ngw-1), wf(2,ib), 1)
anorm = 2.0_DP * anorm**2 + DBLE( wf(1,ib) * CONJG(wf(1,ib)) )
ELSE
anorm = dnrm2( 2*ngw, wf(1,ib), 1)
anorm = 2.0_DP * anorm**2
END IF
CALL mp_sum(anorm, gid)
anorm = 1.0_DP / MAX( small, SQRT(anorm) )
CALL dscal( 2*ngw, anorm, wf(1,ib), 1)
END DO
DEALLOCATE( s )
RETURN
END SUBROUTINE gram_gamma_base
!==----------------------------------------------==!
!==----------------------------------------------==!
FUNCTION hpsi_kp( c, dc )
! (describe briefly what this routine does...)
! ----------------------------------------------
IMPLICIT NONE
COMPLEX(DP) :: zdotc
COMPLEX(DP) :: c(:,:)
COMPLEX(DP) :: dc(:)
COMPLEX(DP), DIMENSION( SIZE( c, 2 ) ) :: hpsi_kp
INTEGER :: jb, ngw, nx
! ... end of declarations
! ----------------------------------------------
IF( SIZE( c, 1 ) /= SIZE( dc ) ) &
CALL errore(' hpsi_kp ', ' wrong sizes ', 1 )
ngw = SIZE( c, 1 )
nx = SIZE( c, 2 )
DO jb = 1, nx
hpsi_kp( jb ) = - zdotc( ngw, c(1,jb), 1, dc(1), 1)
END DO
RETURN
END FUNCTION hpsi_kp
!==----------------------------------------------==!
!==----------------------------------------------==!
FUNCTION hpsi_gamma( gzero, c, ngw, dc, n, noff )
IMPLICIT NONE
COMPLEX(DP) :: c(:,:)
COMPLEX(DP) :: dc(:)
LOGICAL, INTENT(IN) :: gzero
INTEGER, INTENT(IN) :: n, noff, ngw
REAL(DP), DIMENSION( n ) :: hpsi_gamma
COMPLEX(DP) :: zdotc
INTEGER :: j
IF(gzero) THEN
DO j = 1, n
hpsi_gamma(j) = &
- DBLE( (2.0_DP * zdotc(ngw-1, c(2,j+noff-1), 1, dc(2), 1) + c(1,j+noff-1)*dc(1)) )
END DO
ELSE
DO j = 1, n
hpsi_gamma(j) = - DBLE( (2.0_DP * zdotc(ngw, c(1,j+noff-1), 1, dc(1), 1)) )
END DO
END IF
RETURN
END FUNCTION hpsi_gamma
!==----------------------------------------------==!
!==----------------------------------------------==!
! BEGIN manual
SUBROUTINE converg_base_gamma(gzero, cgrad, gemax, cnorm, comm)
! this routine checks for convergence, by computing the norm of the
! gradients of wavefunctions
! version for the Gamma point
! ----------------------------------------------
! END manual
USE mp, ONLY: mp_sum, mp_max
IMPLICIT NONE
! ... declare subroutine arguments
COMPLEX(DP) :: cgrad(:,:,:)
LOGICAL, INTENT(IN) :: gzero
INTEGER, INTENT(IN) :: comm
REAL(DP), INTENT(OUT) :: gemax, cnorm
! ... declare other variables
INTEGER :: imx, IZAMAX, i, nb, ngw
REAL(DP) :: gemax_l
! ... end of declarations
! ----------------------------------------------
ngw = SIZE( cgrad, 1)
nb = SIZE( cgrad, 2)
gemax_l = 0.0_DP
cnorm = 0.0_DP
DO i = 1, nb
imx = IZAMAX( ngw, cgrad(1, i, 1), 1 )
IF ( gemax_l < ABS( cgrad(imx, i, 1) ) ) THEN
gemax_l = ABS ( cgrad(imx, i, 1) )
END IF
cnorm = cnorm + dotp(gzero, cgrad(:,i,1), cgrad(:,i,1), comm)
END DO
CALL mp_max(gemax_l, comm)
CALL mp_sum(nb, comm)
CALL mp_sum(ngw, comm)
gemax = gemax_l
cnorm = SQRT( cnorm / (nb * ngw) )
RETURN
END SUBROUTINE converg_base_gamma
! ----------------------------------------------
! ----------------------------------------------
! BEGIN manual
SUBROUTINE converg_base_kp(weight, cgrad, gemax, cnorm, comm)
! this routine checks for convergence, by computing the norm of the
! gradients of wavefunctions
! version for generic k-points
! ----------------------------------------------
! END manual
USE mp, ONLY: mp_sum, mp_max
IMPLICIT NONE
! ... declare subroutine arguments
COMPLEX(DP) :: cgrad(:,:,:)
REAL(DP), INTENT(IN) :: weight(:)
REAL(DP), INTENT(OUT) :: gemax, cnorm
INTEGER, INTENT(IN) :: comm
! ... declare other variables
INTEGER :: nb, ngw, nk, iabs, IZAMAX, i, ik
REAL(DP) :: gemax_l, cnormk
COMPLEX(DP) :: zdotc
! ... end of declarations
! ----------------------------------------------
ngw = SIZE( cgrad, 1)
nb = SIZE( cgrad, 2)
nk = SIZE( cgrad, 3)
gemax_l = 0.0_DP
cnorm = 0.0_DP
DO ik = 1, nk
cnormk = 0.0_DP
DO i = 1, nb
iabs = IZAMAX( ngw, cgrad(1,i,ik), 1)
IF( gemax_l < ABS( cgrad(iabs,i,ik) ) ) THEN
gemax_l = ABS( cgrad(iabs,i,ik) )
END IF
cnormk = cnormk + DBLE( zdotc(ngw, cgrad(1,i,ik), 1, cgrad(1,i,ik), 1))
END DO
cnormk = cnormk * weight(ik)
cnorm = cnorm + cnormk
END DO
CALL mp_max(gemax_l, comm)
CALL mp_sum(cnorm, comm)
CALL mp_sum(nb, comm)
CALL mp_sum(ngw, comm)
gemax = gemax_l
cnorm = SQRT( cnorm / ( nb * ngw ) )
RETURN
END SUBROUTINE converg_base_kp
!==----------------------------------------------==!
!==----------------------------------------------==!
REAL(DP) FUNCTION wdot_gamma(gzero, ng, a, b)
LOGICAL, INTENT(IN) :: gzero
COMPLEX(DP) :: a(:), b(:)
INTEGER, OPTIONAL, INTENT(IN) :: ng
REAL(DP) :: ddot
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
IF ( PRESENT (ng) ) n = MIN( n, ng )
IF ( n < 1 ) &
CALL errore( ' wdot_gamma ', ' wrong dimension ', 1 )
IF (gzero) THEN
wdot_gamma = ddot( 2*(n-1), a(2), 1, b(2), 1)
wdot_gamma = 2.0_DP * wdot_gamma + DBLE( a(1) ) * DBLE( b(1) )
ELSE
wdot_gamma = 2.0_DP * ddot( 2*n, a(1), 1, b(1), 1)
END IF
RETURN
END FUNCTION wdot_gamma
!==----------------------------------------------==!
!==----------------------------------------------==!
REAL(DP) FUNCTION dotp_gamma(gzero, ng, a, b, comm)
! ... Compute the dot product between distributed complex vectors "a" and "b"
! ... representing HALF-SPACE complex wave functions, with the G-point symmetry
! ... a( -G ) = CONJG( a( G ) ). Only half of the values plus G=0 are really
! ... stored in the array.
!
! ... dotp = < a | b >
!
USE mp, ONLY: mp_sum
REAL(DP) :: ddot
REAL(DP) :: dot_tmp
INTEGER, INTENT(IN) :: ng
LOGICAL, INTENT(IN) :: gzero
INTEGER, INTENT(IN) :: comm
COMPLEX(DP) :: a(:), b(:)
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
n = MIN( n, ng )
IF ( n < 1 ) &
CALL errore( ' dotp_gamma ', ' wrong dimension ', 1 )
! ... gzero is true on the processor where the first element of the
! ... input arrays is the coefficient of the G=0 plane wave
!
IF (gzero) THEN
dot_tmp = ddot( 2*(n-1), a(2), 1, b(2), 1)
dot_tmp = 2.0_DP * dot_tmp + DBLE( a(1) ) * DBLE( b(1) )
ELSE
dot_tmp = ddot( 2*n, a(1), 1, b(1), 1)
dot_tmp = 2.0_DP*dot_tmp
END IF
CALL mp_sum( dot_tmp, comm )
dotp_gamma = dot_tmp
RETURN
END FUNCTION dotp_gamma
!==----------------------------------------------==!
!==----------------------------------------------==!
REAL(DP) FUNCTION dotp_gamma_n(gzero, a, b, comm)
! ... Compute the dot product between distributed complex vectors "a" and "b"
! ... representing HALF-SPACE complex wave functions, with the G-point symmetry
! ... a( -G ) = CONJG( a( G ) ). Only half of the values plus G=0 are really
! ... stored in the array.
USE mp, ONLY: mp_sum
LOGICAL, INTENT(IN) :: gzero
INTEGER, INTENT(IN) :: comm
COMPLEX(DP) :: a(:), b(:)
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
IF ( n < 1 ) &
CALL errore( ' dotp_gamma_n ', ' wrong dimension ', 1 )
dotp_gamma_n = dotp_gamma(gzero, n, a, b, comm)
RETURN
END FUNCTION
!==----------------------------------------------==!
!==----------------------------------------------==!
COMPLEX(DP) FUNCTION dotp_kp(ng, a, b, comm)
! ... Compute the dot product between distributed complex vectors "a" and "b"
! ... representing FULL-SPACE complex wave functions
USE mp, ONLY: mp_sum
COMPLEX(DP) :: zdotc
INTEGER, INTENT(IN) :: ng
COMPLEX(DP) :: a(:),b(:)
INTEGER, INTENT(IN) :: comm
COMPLEX(DP) :: dot_tmp
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
n = MIN( n, ng )
IF ( n < 1 ) &
CALL errore( ' dotp_kp ', ' wrong dimension ', 1 )
dot_tmp = zdotc(ng, a(1), 1, b(1), 1)
CALL mp_sum(dot_tmp, comm)
dotp_kp = dot_tmp
RETURN
END FUNCTION dotp_kp
!==----------------------------------------------==!
!==----------------------------------------------==!
COMPLEX(DP) FUNCTION dotp_kp_n(a, b, comm)
! ... Compute the dot product between distributed complex vectors "a" and "b"
! ... representing FULL-SPACE complex wave functions
USE mp, ONLY: mp_sum
COMPLEX(DP) zdotc
COMPLEX(DP), INTENT(IN) :: a(:),b(:)
INTEGER, INTENT(IN) :: comm
COMPLEX(DP) :: dot_tmp
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
IF ( n < 1 ) &
CALL errore( ' dotp_kp_n ', ' wrong dimension ', 1 )
dot_tmp = zdotc( n, a(1), 1, b(1), 1)
CALL mp_sum( dot_tmp, comm )
dotp_kp_n = dot_tmp
RETURN
END FUNCTION dotp_kp_n
!==----------------------------------------------==!
!==----------------------------------------------==!
COMPLEX(DP) FUNCTION wdot_kp(ng, a, b)
! ... Compute the dot product between complex vectors "a" and "b"
! ... representing FULL-SPACE complex wave functions
! ... Note this is a _SCALAR_ subroutine
COMPLEX(DP) :: a(:), b(:)
INTEGER, INTENT(IN), OPTIONAL :: ng
COMPLEX(DP) :: zdotc
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
IF ( PRESENT (ng) ) n = MIN( n, ng )
IF ( n < 1 ) &
CALL errore( ' dotp_kp_n ', ' wrong dimension ', 1 )
wdot_kp = zdotc(n, a(1), 1, b(1), 1)
RETURN
END FUNCTION wdot_kp
!==----------------------------------------------==!
!==----------------------------------------------==!
SUBROUTINE rande_base(wf,ampre)
! randomize wave functions coefficients
! ----------------------------------------------
USE random_numbers, ONLY : randy
IMPLICIT NONE
! ... declare subroutine arguments
COMPLEX(DP) :: wf(:,:)
REAL(DP), INTENT(IN) :: ampre
! ... declare other variables
INTEGER i, j
REAL(DP) rranf1, rranf2
! ... end of declarations
! ----------------------------------------------
DO i = 1, SIZE(wf, 2)
DO j = 1, SIZE( wf, 1)
rranf1 = 0.5_DP - randy()
rranf2 = 0.5_DP - randy()
wf(j,i) = wf(j,i) + ampre * CMPLX(rranf1, rranf2, KIND=DP)
END DO
END DO
RETURN
END SUBROUTINE rande_base
!==----------------------------------------------==!
SUBROUTINE rande_base_s(wf,ampre)
! randomize wave functions coefficients
! ----------------------------------------------
USE random_numbers, ONLY : randy
IMPLICIT NONE
! ... declare subroutine arguments
COMPLEX(DP) :: wf(:)
REAL(DP), INTENT(IN) :: ampre
! ... declare other variables
INTEGER j
REAL(DP) rranf1, rranf2
! ... end of declarations
! ----------------------------------------------
DO j = 1, SIZE( wf )
rranf1 = 0.5_DP - randy()
rranf2 = 0.5_DP - randy()
wf(j) = wf(j) + ampre * CMPLX(rranf1, rranf2, KIND=DP)
END DO
RETURN
END SUBROUTINE rande_base_s
!==----------------------------------------------==!
!==----------------------------------------------==!
REAL(DP) FUNCTION scalw(gzero, RR1, RR2, metric, comm)
USE mp, ONLY: mp_sum
IMPLICIT NONE
COMPLEX(DP), INTENT(IN) :: rr1(:), rr2(:), metric(:)
LOGICAL, INTENT(IN) :: gzero
INTEGER, INTENT(IN) :: comm
INTEGER :: ig, gstart, ngw
REAL(DP) :: rsc
ngw = MIN( SIZE(rr1), SIZE(rr2), SIZE(metric) )
rsc = 0.0_DP
gstart = 1
IF (gzero) gstart = 2
DO ig = gstart, ngw
rsc = rsc + rr1( ig ) * CONJG( rr2( ig ) ) * metric( ig )
END DO
CALL mp_sum(rsc, comm)
scalw = rsc
RETURN
END FUNCTION scalw
!==----------------------------------------------==!
!==----------------------------------------------==!
SUBROUTINE wave_steepest( CP, C0, dt2m, grad, ngw, idx )
IMPLICIT NONE
COMPLEX(DP), INTENT(OUT) :: CP(:)
COMPLEX(DP), INTENT(IN) :: C0(:)
COMPLEX(DP), INTENT(IN) :: grad(:)
REAL(DP), INTENT(IN) :: dt2m(:)
INTEGER, OPTIONAL, INTENT(IN) :: ngw, idx
!
IF( PRESENT( ngw ) .AND. PRESENT( idx ) ) THEN
CP( : ) = C0( : ) + dt2m(:) * grad( (idx-1)*ngw+1 : idx*ngw )
ELSE
CP( : ) = C0( : ) + dt2m(:) * grad(:)
END IF
!
RETURN
END SUBROUTINE wave_steepest
!==----------------------------------------------==!
!==----------------------------------------------==!
SUBROUTINE wave_verlet( cm, c0, ver1, ver2, ver3, grad, ngw, idx )
IMPLICIT NONE
COMPLEX(DP), INTENT(INOUT) :: cm(:)
COMPLEX(DP), INTENT(IN) :: c0(:)
COMPLEX(DP), INTENT(IN) :: grad(:)
REAL(DP), INTENT(IN) :: ver1, ver2, ver3(:)
INTEGER, OPTIONAL, INTENT(IN) :: ngw, idx
!
IF( PRESENT( ngw ) .AND. PRESENT( idx ) ) THEN
cm( : ) = ver1 * c0( : ) + ver2 * cm( : ) + ver3( : ) * grad( (idx-1)*ngw+1:idx*ngw)
ELSE
cm( : ) = ver1 * c0( : ) + ver2 * cm( : ) + ver3( : ) * grad( : )
END IF
!
RETURN
END SUBROUTINE wave_verlet
!==----------------------------------------------==!
!==----------------------------------------------==!
FUNCTION wave_speed2( cp, cm, wmss, fact )
IMPLICIT NONE
COMPLEX(DP), INTENT(IN) :: cp(:)
COMPLEX(DP), INTENT(IN) :: cm(:)
REAL(DP) :: wmss(:), fact
REAL(DP) :: wave_speed2
REAL(DP) :: ekinc
COMPLEX(DP) :: speed
INTEGER :: j
speed = ( cp(1) - cm(1) )
ekinc = fact * wmss(1) * CONJG( speed ) * speed
DO j = 2, SIZE( cp )
speed = ( cp(j) - cm(j) )
ekinc = ekinc + wmss(j) * CONJG( speed ) * speed
END DO
wave_speed2 = ekinc
RETURN
END FUNCTION wave_speed2
!==----------------------------------------------==!
END MODULE wave_base
!==----------------------------------------------==!
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