Commit a27b4cbc authored by Uliana Alekseeva's avatar Uliana Alekseeva

small beautifications

parent b6689356
......@@ -223,7 +223,7 @@
& ,calledby ="cdnovlp")
ENDIF
acoff(n) = rh(atoms%jri(n),n) * EXP( alpha(n)*atoms%rmt(n)*atoms%rmt(n) )
WRITE (6,FMT=8010) alpha(n),acoff(n)
!WRITE (6,FMT=8010) alpha(n),acoff(n)
DO j = 1,atoms%jri(n) - 1
rh(j,n) = acoff(n) * EXP( -alpha(n)*rat(j,n)**2 )
ENDDO
......
......@@ -12,24 +12,16 @@ CONTAINS
!- Parallel eigensystem solver - driver routine; gb99
! Uses the SCALAPACK for the actual diagonalization
!
! m ........ actual (=leading) dimension of full a & b matrices
! must be probldeem size, as input a, b are one-dimensional
! and shall be redistributed to two-dimensional matrices
! actual (=leading) dimension of eigenvector z(,)
! n ........ number of columns of full (sub)matrix ( about n/np)
! neigd..... second (=column) dimension of eigenvector matrix
! myid ..... id of node (normally irank)
! np ....... number of processors (normally isize)
! SUB_COMM.. communicator for MPI
! a,b .... packed (sub)matrices, here expanded to non-packed
! z,eig .... eigenvectors and values, output
! num ...... number of ev's searched (and found) on this node
! hmat ..... Hamiltonian matrix
! smat ..... overlap matrix
! ne ....... number of ev's searched (and found) on this node
! On input, overall number of ev's searched,
! On output, local number of ev's found
! eig ...... eigenvalues, output
! ev ....... eigenvectors, output
!
!----------------------------------------------------
!
!#include"cpp_arch.h"
#include"cpp_double.h"
USE m_juDFT
USE m_types_mpimat
......@@ -47,15 +39,8 @@ CONTAINS
#endif
!... Local variables
!
INTEGER nc,ic,ir,n_sym,jsym,num_j,icm,n_bound
INTEGER i ,j ,k ,l, info, i_plus, i_dim
INTEGER nprow,npcol,myrowssca, nsq, nprow2, npcol2
INTEGER myrow,mycol,mycolssca, ierr, me,ierr2
INTEGER iamblacs,myrowblacs,mycolblacs,npblacs
INTEGER ictxtblacs,err
INTEGER, ALLOCATABLE :: iwork(:),iusermap(:,:)
INTEGER, ALLOCATABLE :: iblacsnums(:),ihelp(:)
REAL, ALLOCATABLE :: dwork(:)
INTEGER i , ierr, err
INTEGER, ALLOCATABLE :: iwork(:)
REAL, ALLOCATABLE :: rwork(:)
INTEGER :: lrwork
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment