LCOV - code coverage report
Current view: top level - init - convn_dim.f (source / functions) Hit Total Coverage
Test: combined.info Lines: 9 11 81.8 %
Date: 2019-09-08 04:53:50 Functions: 1 1 100.0 %

          Line data    Source code
       1             :       MODULE m_convndim
       2             :       use m_juDFT
       3             :       CONTAINS
       4          38 :       SUBROUTINE convn_dim(
       5             :      >                     gmaxr,
       6             :      <                     ncvd)
       7             : c     ***********************************************************
       8             : c     determines the optimum values for the convergence parameter
       9             : c     for each atom type using the criterion discussed in
      10             : c     m. weinert, j. math. phys. 22, 2433 (1981).  each sphere
      11             : c     and l component may have different values.  (psqpw changed
      12             : c     to allow this option).
      13             : c          m. weinert july 1982
      14             : c     ***********************************************************
      15             :       IMPLICIT NONE
      16             : 
      17             :       REAL gmaxr
      18             :       INTEGER ncvd
      19             : 
      20             :       REAL z0,z(17)
      21             :       INTEGER i,n1
      22             : 
      23             : c     .. data statements ..
      24             :       DATA z/6.9e0,8.1e0,9.3e0,10.5e0,11.6e0,12.7e0,13.9e0,15.0e0,
      25             :      +     16.1e0,17.2e0,18.3e0,19.4e0,20.5e0,21.6e0,22.7e0,23.7e0,
      26             :      +     24.8e0/,z0/5.7e0/
      27             : c     ..
      28             : 
      29          38 :       IF (gmaxr.LT.z0) THEN
      30           0 :          WRITE (6,'('' gmax.r too small:'',f10.5)') gmaxr
      31           0 :           CALL juDFT_error("convn",calledby="convn_dim")
      32             :       END IF
      33             : 
      34          38 :       IF (gmaxr.GT.z(17)) THEN
      35          18 :          n1 = 0.9e0* (gmaxr-z(17))
      36          18 :          ncvd = 18 + n1
      37             :       ELSE
      38         700 :          DO i = 1,17
      39         360 :             IF (gmaxr.LE.z(i)) THEN
      40          20 :                ncvd = i
      41             :             END IF
      42             :          END DO
      43             :       END IF
      44             : 
      45          38 :       END SUBROUTINE convn_dim
      46             :       END MODULE m_convndim

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