Create sqs2qe.sh

rpadhikari · Jan 24, 2018 · 0068558 · 0068558
1 parent e050983
commit 0068558
Showing 1 changed file with 59 additions and 0 deletions.
diff --git a/sqs2qe.sh b/sqs2qe.sh
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+#!/bin/bash
+head -6 bestsqs.out > pos.dat
+grep In bestsqs.out >> pos.dat
+grep Ga bestsqs.out >> pos.dat
+grep N bestsqs.out >> pos.dat
+cat >sqs.f90 <<EOF
+program inverse
+  implicit none
+  integer(4) i, j, n, m, info, lda, lwork
+  parameter(n=3, m=32)
+  real(8) a(n,n), c1(n,n), r(m, n), c(m, n), alat(n, n), work(n)
+  real(8) a0
+  integer(4) ipiv(n)
+  character(2) atom(m)
+  open(1,file='pos.dat', status='old',action='read')
+  open(2,file='POSCAR', action='write')
+  open(3,file='pwscf.in', action='write')
+  read(1,*)((alat(i,j),j=1,n),i=1,n)
+  read(1,*)((a(i,j),j=1,n),i=1,n)
+  do i = 1, m
+    read(1,*) (r(i,j),j=1,n), atom(i)
+!    write(*,*) (r(i,j),j=1,n), atom(i)
+  end do
+  close(1)
+  a0=0.529177 ! Bohr radius
+  write(2,*) 'System'
+  write(2,*) alat(1,1)
+  write(3,*) 'celldm(1)=',alat(1,1)/a0
+  c1=matmul(a,alat)
+  write(3,*) 'CELL_PARAMETERS {alat}'
+  do i =1,n
+    write(2,101) (c1(i,j)/alat(1,1),j=1,n)
+    write(3,101) (c1(i,j)/alat(1,1), j=1,n)
+  end do
+  write(2,*) 'In Ga  N'
+  write(2,*) '14 2 16'
+  write(2,*) 'Direct'
+  write(3,*) 'ATOMIC_POSITIONS {crystal}'
+  lda=n
+  lwork=n
+  call DGETRF(n, n, a, lda, ipiv, info)
+  call DGETRI(n, a, lda, ipiv, work, lwork, info)
+  c = matmul(r, a)
+  do i = 1, m
+    write(2,101)(c(i,j), j = 1,n)
+    write(3,103) atom(i),(c(i,j), j = 1,n)
+ !   write(*,101)(c(i,j), j = 1,n)
+  end do
+  write(2,*) '   '
+  close(2)
+  close(3)
+101 format(3f15.8)
+103 format(a4'  ', 3f12.8)
+end program inverse
+EOF
+# compilation and run
+gfortran sqs.f90 -llapack -lblas -o sqs.x
+./sqs.x
+#rm sqs.f90 sqs.x