mirror of https://gitlab.com/QEF/q-e.git
Simple espressions parser re-inroduced in code for atomic positions and
occupations. Added two very simple tests to check it. Not yet implemented for NEB path selection. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5060 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto
parent
f793e4265b
commit
31b7791b9a
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@ -16,7 +16,7 @@ MODULE read_cards_module
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE constants, ONLY : angstrom_au
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USE parser, ONLY : field_count, read_line
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USE parser, ONLY : field_count, read_line, get_field
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USE io_global, ONLY : ionode, ionode_id
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!
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USE input_parameters
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@ -422,6 +422,11 @@ MODULE read_cards_module
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LOGICAL :: tend
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LOGICAL, SAVE :: tread = .FALSE.
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!
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REAL(DP),EXTERNAL :: eval_infix
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INTEGER :: ifield, ierr
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REAL(DP) :: field_value
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CHARACTER(len=256) :: field_str, error_msg
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!
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!
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IF ( tread ) THEN
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CALL errore( 'card_atomic_positions', 'two occurrences', 2 )
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@ -551,37 +556,42 @@ MODULE read_cards_module
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CALL errore( 'read_cards', &
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'ATOMIC_POSITIONS with sic, 8 columns required', 1 )
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!
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IF ( nfield == 4 ) THEN
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!
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READ(input_line,*) lb_pos, ( rd_pos(k,ia), k = 1, 3 )
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!
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ELSE IF ( nfield == 7 ) THEN
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!
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READ(input_line,*) lb_pos, rd_pos(1,ia), &
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rd_pos(2,ia), &
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rd_pos(3,ia), &
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if_pos(1,ia), &
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if_pos(2,ia), &
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if_pos(3,ia)
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!
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ELSE IF ( nfield == 8 ) THEN
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!
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READ(input_line,*) lb_pos, rd_pos(1,ia), &
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rd_pos(2,ia), &
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rd_pos(3,ia), &
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if_pos(1,ia), &
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if_pos(2,ia), &
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if_pos(3,ia), &
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id_loc(ia)
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!
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ELSE
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!
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IF ( nfield /= 4 .and. nfield /= 7 .and. nfield /= 8) &
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CALL errore( 'read_cards', 'wrong number of columns ' // &
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& 'in ATOMIC_POSITIONS', ia )
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!
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END IF
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! read atom symbol (column 1) and coordinate
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CALL get_field(1, lb_pos, input_line)
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lb_pos = TRIM(lb_pos)
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!
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lb_pos = ADJUSTL( lb_pos )
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error_msg = 'Error while parsing atomic position card.'
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! read field 2 (atom X coordinate)
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CALL get_field(2, field_str, input_line)
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rd_pos(1,ia) = eval_infix(ierr, field_str )
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CALL errore('card_atomic_positions', error_msg, ierr)
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! read field 2 (atom Y coordinate)
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CALL get_field(3, field_str, input_line)
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rd_pos(2,ia) = eval_infix(ierr, field_str )
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CALL errore('card_atomic_positions', error_msg, ierr)
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! read field 2 (atom Z coordinate)
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CALL get_field(4, field_str, input_line)
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rd_pos(3,ia) = eval_infix(ierr, field_str )
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CALL errore('card_atomic_positions', error_msg, ierr)
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!
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IF ( nfield >= 7 ) THEN
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! read constrains (fields 5-7, if present)
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CALL get_field(5, field_str, input_line)
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read(field_str, *) if_pos(1,ia)
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CALL get_field(6, field_str, input_line)
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read(field_str, *) if_pos(2,ia)
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CALL get_field(7, field_str, input_line)
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read(field_str, *) if_pos(3,ia)
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ENDIF
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!
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IF ( nfield == 8 ) THEN
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CALL get_field(5, field_str, input_line)
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read(field_str, *) id_loc(ia)
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END IF
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!
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match_label: DO is = 1, ntyp
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!
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@ -961,9 +971,11 @@ MODULE read_cards_module
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=256) :: input_line
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CHARACTER(LEN=256) :: input_line, field_str
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INTEGER :: is, nx10, i, j, nspin0
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INTEGER :: nfield, nbnd_read, nf, ierr
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LOGICAL, SAVE :: tread = .FALSE.
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REAL(DP),EXTERNAL :: eval_infix
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!
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!
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IF ( tread ) THEN
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@ -975,15 +987,20 @@ MODULE read_cards_module
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ALLOCATE ( f_inp ( nbnd, nspin0 ) )
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DO is = 1, nspin0
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!
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nx10 = 10 * INT( nbnd / 10 )
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DO i = 1, nx10, 10
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CALL read_line( input_line )
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READ(input_line,*,err=100) ( f_inp(j,is), j = i, ( i + 9 ) )
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END DO
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IF ( MOD( nbnd, 10 ) > 0 ) THEN
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CALL read_line( input_line )
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READ(input_line,*,err=100) ( f_inp(j,is), j = ( nx10 + 1 ), nbnd)
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END IF
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nbnd_read = 0
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DO WHILE ( nbnd_read < nbnd)
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CALL read_line( input_line )
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CALL field_count( nfield, input_line )
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!
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DO nf = 1,nfield
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nbnd_read = nbnd_read+1
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CALL get_field(nf, field_str, input_line)
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!
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f_inp(nbnd_read,is) = eval_infix(ierr, field_str )
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CALL errore('card_occupations',&
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'Error parsing occupation: '//TRIM(field_str), nbnd_read*ierr)
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ENDDO
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ENDDO
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!
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END DO
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!
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@ -991,8 +1008,6 @@ MODULE read_cards_module
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tread = .TRUE.
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!
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RETURN
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100 call errore('card_occupations', 'Error while reading occupations! &
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&Note: you cannot specify more than 10 cards per line!',1)
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!
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END SUBROUTINE card_occupations
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!
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,20 @@
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&control
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calculation = 'scf'
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tstress=.true.
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/
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&system
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ibrav=2, celldm(1) =10.20,
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nat=2, ntyp=1,
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ecutwfc=12.0
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/
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&electrons
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/
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ATOMIC_SPECIES
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Si 28.086 Si.vbc.UPF
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ATOMIC_POSITIONS
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Si 1-1 0/2 (1+1)*0
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Si 1/4 2*(1/8) 1/(2/(1/2))
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K_POINTS
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2
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0.250000 0.250000 0.250000 1.00
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0.250000 0.250000 0.750000 3.00
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@ -0,0 +1,24 @@
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&control
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calculation='scf',
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/
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&system
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ibrav=1,
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celldm(1)=10.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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ecutwfc=25.0,
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ecutrho=200.0,
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occupations='from_input',
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/
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&electrons
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mixing_beta=0.25,
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/
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ATOMIC_SPECIES
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O 15.99994 O.pz-rrkjus.UPF
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ATOMIC_POSITIONS
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O 0.000000000 0.000000000 0.000000000
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K_POINTS {gamma}
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OCCUPATIONS
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2 4/3 1+1/3 (1+2/2*3)/3 3*0 1-1
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@ -0,0 +1,226 @@
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Program PWSCF v.4.0 starts ...
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Today is 22Jul2008 at 10:58:55
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Parallel version (MPI)
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Number of processors in use: 1
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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Too few procs for parallel algorithm
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we need at least 4 procs per pool
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a serial algorithm will be used
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Planes per process (thick) : nr3 = 16 npp = 16 ncplane = 256
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Proc/ planes cols G planes cols G columns G
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Pool (dense grid) (smooth grid) (wavefct grid)
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1 16 163 1459 16 163 1459 55 283
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file Si.vbc.UPF
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 2
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
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G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
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NL pseudopotentials 0.02 Mb ( 186, 8)
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Each V/rho on FFT grid 0.06 Mb ( 4096)
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Each G-vector array 0.01 Mb ( 1459)
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G-vector shells 0.00 Mb ( 43)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.05 Mb ( 186, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 0.50 Mb ( 4096, 8)
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 0.12 secs
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per-process dynamical memory: 3.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.93E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.15 secs
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total energy = -15.79103983 Ry
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Harris-Foulkes estimate = -15.81239602 Ry
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estimated scf accuracy < 0.06375741 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.97E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.16 secs
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total energy = -15.79409517 Ry
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Harris-Foulkes estimate = -15.79442220 Ry
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estimated scf accuracy < 0.00230261 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.88E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.17 secs
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total energy = -15.79447768 Ry
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Harris-Foulkes estimate = -15.79450039 Ry
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estimated scf accuracy < 0.00006345 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.93E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.19 secs
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total energy = -15.79449472 Ry
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Harris-Foulkes estimate = -15.79449644 Ry
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estimated scf accuracy < 0.00000455 Ry
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iteration # 5 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.69E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 0.20 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
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-4.8701 2.3792 5.5371 5.5371
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k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
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-2.9165 -0.0653 2.6795 4.0355
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! total energy = -15.79449556 Ry
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Harris-Foulkes estimate = -15.79449558 Ry
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estimated scf accuracy < 0.00000005 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.83378726 Ry
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hartree contribution = 1.08428951 Ry
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xc contribution = -4.81281375 Ry
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ewald contribution = -16.89975858 Ry
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convergence has been achieved in 5 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -30.30
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-0.00020597 0.00000000 0.00000000 -30.30 0.00 0.00
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0.00000000 -0.00020597 0.00000000 0.00 -30.30 0.00
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0.00000000 0.00000000 -0.00020597 0.00 0.00 -30.30
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Writing output data file pwscf.save
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PWSCF : 0.27s CPU time, 0.31s wall time
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init_run : 0.07s CPU
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electrons : 0.08s CPU
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stress : 0.01s CPU
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Called by init_run:
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wfcinit : 0.00s CPU
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potinit : 0.00s CPU
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Called by electrons:
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c_bands : 0.05s CPU ( 6 calls, 0.008 s avg)
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sum_band : 0.02s CPU ( 6 calls, 0.003 s avg)
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v_of_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
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mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
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|
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
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cegterg : 0.05s CPU ( 12 calls, 0.004 s avg)
|
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|
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Called by *egterg:
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h_psi : 0.04s CPU ( 35 calls, 0.001 s avg)
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g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
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cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
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|
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
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|
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General routines
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calbec : 0.00s CPU ( 37 calls, 0.000 s avg)
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cft3s : 0.03s CPU ( 354 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 40 calls, 0.000 s avg)
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|
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Parallel routines
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|
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@ -0,0 +1,231 @@
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Program PWSCF v.4.0 starts ...
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Today is 22Jul2008 at 11:39:28
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Parallel version (MPI)
|
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|
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Number of processors in use: 1
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
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|
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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6 6
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2.00000000000000 1.33333333333333 1.33333333333333
|
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1.33333333333333 0.000000000000000E+000 0.000000000000000E+000
|
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|
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gamma-point specific algorithms are used
|
||||
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
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Too few procs for parallel algorithm
|
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we need at least 4 procs per pool
|
||||
a serial algorithm will be used
|
||||
|
||||
|
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Planes per process (thick) : nr3 = 48 npp = 48 ncplane = 2304
|
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Planes per process (smooth): nr3s= 32 npps= 32 ncplanes= 1024
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 48 1597 47833 32 793 16879 193 2103
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
number of atoms/cell = 1
|
||||
number of atomic types = 1
|
||||
number of electrons = 6.00
|
||||
number of Kohn-Sham states= 6
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 15.99994 O ( 1.00)
|
||||
|
||||
48 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
G cutoff = 506.6059 ( 23917 G-vectors) FFT grid: ( 48, 48, 48)
|
||||
G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32)
|
||||
|
||||
Occupations read from input
|
||||
|
||||
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
|
||||
NL pseudopotentials 0.13 Mb ( 1052, 8)
|
||||
Each V/rho on FFT grid 1.69 Mb ( 110592)
|
||||
Each G-vector array 0.18 Mb ( 23917)
|
||||
G-vector shells 0.00 Mb ( 424)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
|
||||
Each subspace H/S matrix 0.00 Mb ( 24, 24)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
|
||||
Arrays for rho mixing 13.50 Mb ( 110592, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 6.00000, renormalised to 6.00000
|
||||
|
||||
negative rho (up, down): 0.101E-04 0.000E+00
|
||||
Starting wfc are 4 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.56 secs
|
||||
|
||||
per-process dynamical memory: 19.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 6.0
|
||||
|
||||
Threshold (ethr) on eigenvalues was too large:
|
||||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.69E-06, avg # of iterations = 10.0
|
||||
|
||||
negative rho (up, down): 0.823E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.19 secs
|
||||
|
||||
total energy = -31.29441645 Ry
|
||||
Harris-Foulkes estimate = -31.29442348 Ry
|
||||
estimated scf accuracy < 0.00028144 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.69E-06, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.115E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.55 secs
|
||||
|
||||
total energy = -31.29443476 Ry
|
||||
Harris-Foulkes estimate = -31.29442165 Ry
|
||||
estimated scf accuracy < 0.00012382 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.06E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.212E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.92 secs
|
||||
|
||||
total energy = -31.29444852 Ry
|
||||
Harris-Foulkes estimate = -31.29444503 Ry
|
||||
estimated scf accuracy < 0.00001258 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.10E-07, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.704E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.24 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-23.0787 -8.4554 -8.4554 -8.4554 -0.4300 4.4874
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -8.4554 -0.4300
|
||||
|
||||
! total energy = -31.29445489 Ry
|
||||
Harris-Foulkes estimate = -31.29444957 Ry
|
||||
estimated scf accuracy < 0.00000012 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.95365500 Ry
|
||||
hartree contribution = 17.14669333 Ry
|
||||
xc contribution = -6.27322222 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.33s CPU time, 3.62s wall time
|
||||
|
||||
init_run : 1.46s CPU
|
||||
electrons : 1.68s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU
|
||||
potinit : 0.14s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.22s CPU ( 5 calls, 0.043 s avg)
|
||||
sum_band : 0.68s CPU ( 5 calls, 0.137 s avg)
|
||||
v_of_rho : 0.21s CPU ( 5 calls, 0.042 s avg)
|
||||
newd : 0.37s CPU ( 5 calls, 0.074 s avg)
|
||||
mix_rho : 0.11s CPU ( 5 calls, 0.022 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 11 calls, 0.001 s avg)
|
||||
regterg : 0.21s CPU ( 5 calls, 0.042 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.18s CPU ( 26 calls, 0.007 s avg)
|
||||
s_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 20 calls, 0.000 s avg)
|
||||
rdiaghg : 0.02s CPU ( 24 calls, 0.001 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 31 calls, 0.000 s avg)
|
||||
cft3s : 0.70s CPU ( 160 calls, 0.004 s avg)
|
||||
interpolate : 0.20s CPU ( 10 calls, 0.020 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
Loading…
Reference in New Issue