mirror of https://gitlab.com/QEF/q-e.git
Cleanup. Minor bugs fixed.
C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@472 c92efa57-630b-4861-b058-cf58834340f0
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sbraccia
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@ -19,12 +19,12 @@ MODULE basic_algebra_routines
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!
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! ... List of public methods :
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!
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! x .dot. y implements the dot product between vectors ( <x|y> )
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! norm( x ) computes the norm of a vector ( SQRT(<x|x>) )
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! A .times. x implements the matrix-vector multiplication ( A|x> )
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! x .times. A implements the vector-matrix multiplication ( <x|A )
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! matrix( x, y ) implements the vector-vector multiplication ( |x><y| )
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! identity( N ) the identity matrix in dimension N
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! x .dot. y implements the dot product between vectors ( <x|y> )
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! norm( x ) computes the norm of a vector ( SQRT(<x|x>) )
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! A .times. x implements the matrix-vector multiplication ( A|x> )
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! x .times. A implements the vector-matrix multiplication ( <x|A )
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! matrix( x, y ) implements the vector-vector multiplication ( |x><y| )
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! identity( N ) the identity matrix in dimension N
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!
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!
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USE parameters, ONLY : DP
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@ -53,15 +53,17 @@ MODULE basic_algebra_routines
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!
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REAL (KIND=DP), INTENT(IN) :: vector1(:), vector2(:)
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REAL (KIND=DP) :: internal_dot_product
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#if ! defined (__NOBLAS)
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#if defined (__NOBLAS)
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!
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!
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internal_dot_product = DOT_PRODUCT( vector1, vector2 )
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#else
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REAL (KIND=DP) :: DDOT
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EXTERNAL DDOT
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!
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!
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internal_dot_product = DDOT( SIZE( vector1 ), vector1, 1, vector2, 1 )
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#else
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internal_dot_product = DOT_PRODUCT( vector1, vector2 )
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#endif
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#endif
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!
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END FUNCTION internal_dot_product
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!
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@ -74,15 +76,17 @@ MODULE basic_algebra_routines
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!
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REAL (KIND=DP), INTENT(IN) :: vector(:)
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REAL (KIND=DP) :: norm
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#if ! defined (__NOBLAS)
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#if defined (__NOBLAS)
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!
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!
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norm = SQRT( vector .dot. vector )
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#else
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REAL (KIND=DP) :: DNRM2
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EXTERNAL DNRM2
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!
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!
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norm = DNRM2( SIZE( vector ), vector, 1 )
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#else
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norm = SQRT( vector .dot. vector )
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#endif
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#endif
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!
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END FUNCTION norm
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!
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@ -104,15 +108,15 @@ MODULE basic_algebra_routines
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!
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dim = SIZE( vector )
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!
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#if ! defined (__NOBLAS)
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CALL DGEMV( 'N', dim, dim, 1.D0, matrix, dim, vector, 1, &
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0.D0, matrix_times_vector, 1 )
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#else
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#if defined (__NOBLAS)
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DO i = 1, dim
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!
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matrix_times_vector(i) = matrix(i,:) .dot. vector(:)
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!
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END DO
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#else
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CALL DGEMV( 'N', dim, dim, 1.D0, matrix, dim, vector, 1, &
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0.D0, matrix_times_vector, 1 )
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#endif
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!
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END FUNCTION matrix_times_vector
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@ -127,16 +131,24 @@ MODULE basic_algebra_routines
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REAL (KIND=DP), INTENT(IN) :: vector(:)
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REAL (KIND=DP), INTENT(IN) :: matrix(:,:)
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REAL (KIND=DP) :: vector_times_matrix(SIZE( vector ))
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INTEGER :: i, dim
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INTEGER :: dim
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#if defined (__NOBLAS)
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INTEGER :: i
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#endif
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!
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!
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dim = SIZE( vector )
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!
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#if defined (__NOBLAS)
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DO i = 1, dim
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!
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vector_times_matrix(i) = vector(:) .dot. matrix(:,i)
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!
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END DO
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#else
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CALL DGEMV( 'T', dim, dim, 1.D0, matrix, dim, vector, 1, &
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0.D0, matrix_times_vector, 1 )
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#endif
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!
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END FUNCTION vector_times_matrix
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!
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@ -158,10 +170,7 @@ MODULE basic_algebra_routines
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dim1 = SIZE( vector1 )
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dim2 = SIZE( vector2 )
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!
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#if ! defined (__NOBLAS)
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CALL DGER( dim1, dim2, 1.D0, &
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vector1, 1, vector2, 1, matrix, MAX( dim1, dim2 ) )
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#else
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#if defined (__NOBLAS)
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DO i = 1, dim1
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!
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DO j = 1, dim2
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@ -170,8 +179,11 @@ MODULE basic_algebra_routines
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!
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END DO
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!
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END DO
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#endif
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END DO
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#else
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CALL DGER( dim1, dim2, 1.D0, &
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vector1, 1, vector2, 1, matrix, MAX( dim1, dim2 ) )
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#endif
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!
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END FUNCTION matrix
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!
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@ -305,7 +305,7 @@ SUBROUTINE c_bands( iter, ik_, dr2 )
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WRITE( stdout, '(" DIIS style diagonalization")')
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IF ( ethr > diis_ethr_cg ) &
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WRITE( stdout, '(6X,"use conjugate-gradient method ", &
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&,"until ethr <",1PE9.2)' ) diis_ethr_cg
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& "until ethr <",1PE9.2)' ) diis_ethr_cg
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ELSE
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!
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CALL errore( 'c_bands', 'isolve not implemented', 1 )
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@ -29,16 +29,16 @@ SUBROUTINE rdiaghg( n, m, h, s, ldh, e, v )
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! dimension of the matrix to be diagonalized
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! number of eigenstates to be calculated
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! leading dimension of h, as declared in the calling pgm unit
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REAL(KIND=DP) :: h (ldh, n)
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REAL(KIND=DP) :: h(ldh,n)
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! matrix to be diagonalized
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REAL(KIND=DP) :: s (ldh, n)
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REAL(KIND=DP) :: s(ldh,n)
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! overlap matrix
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!
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! ... on OUTPUT
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!
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REAL(KIND=DP) :: e (n)
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REAL(KIND=DP) :: e(n)
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! eigenvalues
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REAL(KIND=DP) :: v (ldh, m)
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REAL(KIND=DP) :: v(ldh,m)
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! eigenvectors (column-wise)
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!
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! ... LOCAL variables
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@ -5,6 +5,7 @@
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#include "machine.h"
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!
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!-----------------------------------------------------------------------
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subroutine vloc_psi(lda, n, m, psi, v, hpsi)
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