scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/atomic/set_psi_in.f90

41 lines
1.1 KiB
Fortran
Raw Normal View History

Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
SUBROUTINE set_psi_in(ik,l,j,e,psi_out)
!
! This subroutine calculates the all electron wavefunction psi at the
! input energy e
!
explicit declaration of variables in ld1inc in all routines. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4147 c92efa57-630b-4861-b058-cf58834340f0
2007-08-18 05:54:59 +08:00
use kinds, only : dp
use radial_grids, only : ndmx
USE ld1inc, only : grid, rel, zed, vpot
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
IMPLICIT NONE
INTEGER :: l, ik ! input: angular momentum and index of the cut-off radius
REAL(DP) :: e, j ! input: energy and total angular momentum
a radial_grid_type is introduced in Modules and used in atomic-related part many changes but results are identical before and after. sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
2007-08-12 08:08:53 +08:00
REAL(DP) :: psi_out(ndmx) ! output: the function psi.
REAL(DP) :: psi_dir(ndmx,2) ! auxiliary function.
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
REAL(DP) :: ze2, jnor
Clean-up of dir_outward and changes needed for previous commit. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4290 c92efa57-630b-4861-b058-cf58834340f0
2007-09-26 21:21:16 +08:00
integer :: n, nstop
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
IF (rel == 1) THEN
Clean-up of dir_outward and changes needed for previous commit. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4290 c92efa57-630b-4861-b058-cf58834340f0
2007-09-26 21:21:16 +08:00
CALL lschps(3,zed,grid,grid%mesh,grid%mesh,1,l,e,psi_out,vpot,nstop)
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
ELSEIF (rel == 2) THEN
a radial_grid_type is introduced in Modules and used in atomic-related part many changes but results are identical before and after. sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
2007-08-12 08:08:53 +08:00
CALL dir_outward(ndmx,grid%mesh,l,j,e,grid%dx,psi_dir,grid%r,grid%rab,vpot)
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
psi_out(:)=psi_dir(:,1)
ELSE
ze2=-zed*2.0_dp
a radial_grid_type is introduced in Modules and used in atomic-related part many changes but results are identical before and after. sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
2007-08-12 08:08:53 +08:00
CALL intref(l,e,grid%mesh,grid,vpot,ze2,psi_out)
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
ENDIF
!
some changes in atomic code. - compute_phius: if (verbosity=="high") some additional info is written. - find_qi: improved solution search close to asintotes. It should be able to find the lowest solutions even for large logarithmic derivatives. - ld1_readin: 'US requires at least two energies per channel' is now a rather visible WARNING rather than an error in order to allow to play with single projectors (according to Bloechl it may be useful to locate the position where to put the second projector). - set_psi_in: normalization of scattering states changed in order to avoid very large wfc when a node happens to be close to the matching radius. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4621 c92efa57-630b-4861-b058-cf58834340f0
2008-01-14 05:55:08 +08:00
! fix arbitrarily the norm at the cut-off radius equal to (about) 0.5**2
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
!
some changes in atomic code. - compute_phius: if (verbosity=="high") some additional info is written. - find_qi: improved solution search close to asintotes. It should be able to find the lowest solutions even for large logarithmic derivatives. - ld1_readin: 'US requires at least two energies per channel' is now a rather visible WARNING rather than an error in order to allow to play with single projectors (according to Bloechl it may be useful to locate the position where to put the second projector). - set_psi_in: normalization of scattering states changed in order to avoid very large wfc when a node happens to be close to the matching radius. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4621 c92efa57-630b-4861-b058-cf58834340f0
2008-01-14 05:55:08 +08:00
jnor=0.0_dp
do n=1,ik
jnor = jnor + grid%dx*grid%r(n)*psi_out(n)**2
end do
jnor = sqrt(jnor)
a radial_grid_type is introduced in Modules and used in atomic-related part many changes but results are identical before and after. sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
2007-08-12 08:08:53 +08:00
DO n=1,grid%mesh
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
psi_out(n)=psi_out(n)*0.5_dp/jnor
ENDDO
RETURN
END SUBROUTINE set_psi_in