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quantum-espresso/PP/do_shift_ew.f90

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07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
!
There can be conflicts between the erf and erfc in QE and those provided by external libraries (e.g. recent ESSL). In order to prevent such problems, erf has been renamed qe_erf and erfc qe_erfc git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5644 c92efa57-630b-4861-b058-cf58834340f0
2009-07-08 18:29:32 +08:00
! Copyright (C) 2001-2009 Quantum ESPRESSO group
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
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! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
SUBROUTINE do_shift_ew (alat, nat, ntyp, ityp, zv, delta_zv, at, bg, tau, &
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
omega, g, gg, ngm, gcutm, gstart, gamma_only, shift_ion)
!-----------------------------------------------------------------------
!
! Calculates Ewald energy with both G- and R-space terms.
! Determines optimal alpha. Should hopefully work for any structure.
!
!
More patches from Axel: - correct an unquoted string (iosys) in PW/input.f90:483 (this was the cause of tonight compilation failere) - correct a few incorrect format strings - make more use of the constants module and thus provide more consistent units. NOTE, this has some numerical changes in the outputs, as in some places rather low precision and inconsistent numbers were used for unit conversion. - convert all(?) single precision constants to double using the attached little perl program. exceptions: efermi.f90 (as it is supposed to be rewritten anyways), plotbands.f90 (it uses single precision everywhere, which may result in saving a significant amount of memory, so i converted the two double precision constants to single). Unused routine 'set_fft_grid' removed git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
2006-12-14 16:53:47 +08:00
USE kinds, ONLY : DP
USE constants, ONLY : tpi, e2
- reduce substituted by mp_sum git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4794 c92efa57-630b-4861-b058-cf58834340f0
2008-04-13 00:21:19 +08:00
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
IMPLICIT NONE
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
!
! first the dummy variables
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
INTEGER :: nat, ntyp, ityp (nat), ngm, gstart
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
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! input: number of atoms in the unit cell
! input: number of different types of atoms
! input: the type of each atom
! input: number of plane waves for G sum
! input: first non-zero G vector
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
LOGICAL :: gamma_only
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 22:09:42 +08:00
real(DP) :: tau (3, nat), g (3, ngm), gg (ngm), zv (ntyp), &
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
at (3, 3), bg (3, 3), omega, alat, gcutm, delta_zv(ntyp), &
shift_ion(nat)
! input: the positions of the atoms in the cell
! input: the coordinates of G vectors
! input: the square moduli of G vectors
! input: the charge of each type of atoms
! input: the direct lattice vectors
! input: the reciprocal lattice vectors
! input: the volume of the unit cell
! input: lattice parameter
! input: cut-off of g vectors
dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 22:09:42 +08:00
real(DP) :: ewald
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
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! output: the ewald energy
!
! here the local variables
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
INTEGER, PARAMETER :: mxr = 50
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
! the maximum number of R vectors included in r
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
INTEGER :: ng, nr, na, nb, nt, nrm, ipol
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
! counter over reciprocal G vectors
! counter over direct vectors
! counter on atoms
! counter on atoms
! counter on atomic types
! number of R vectors included in r sum
! counter on polarization
dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 22:09:42 +08:00
real(DP) :: charge, tpiba2, ewaldg, ewaldr, dtau (3), alpha, &
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
r (3, mxr), r2 (mxr), rmax, rr, upperbound, fact, arg
! total ionic charge in the cell
! length in reciprocal space
! ewald energy computed in reciprocal space
! ewald energy computed in real space
! the difference tau_s - tau_s'
! alpha term in ewald sum
! input of the rgen routine ( not used here )
! the square modulus of R_j-tau_s-tau_s'
! the maximum radius to consider real space sum
! buffer variable
! used to optimize alpha
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
COMPLEX(DP), ALLOCATABLE :: rhon(:)
real(DP), EXTERNAL :: qe_erfc
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ALLOCATE (rhon(ngm))
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
shift_ion(:) = 0.d0
tpiba2 = (tpi / alat) **2
charge = 0.d0
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
DO na = 1, nat
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
charge = charge+zv (ityp (na) )
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ENDDO
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
alpha = 2.9d0
100 alpha = alpha - 0.1d0
!
! choose alpha in order to have convergence in the sum over G
! upperbound is a safe upper bound for the error in the sum over G
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
IF (alpha<=0.d0) CALL errore ('do_shift_ew', 'optimal alpha not found', 1)
There can be conflicts between the erf and erfc in QE and those provided by external libraries (e.g. recent ESSL). In order to prevent such problems, erf has been renamed qe_erf and erfc qe_erfc git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5644 c92efa57-630b-4861-b058-cf58834340f0
2009-07-08 18:29:32 +08:00
upperbound = 2.d0 * charge**2 * sqrt (2.d0 * alpha / tpi) * qe_erfc ( &
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
sqrt (tpiba2 * gcutm / 4.d0 / alpha) )
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
IF (upperbound>1.0d-7) GOTO 100
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
!
! G-space sum here.
! Determine if this processor contains G=0 and set the constant term
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
IF (gstart==2) THEN
DO na =1,nat
More patches from Axel: - correct an unquoted string (iosys) in PW/input.f90:483 (this was the cause of tonight compilation failere) - correct a few incorrect format strings - make more use of the constants module and thus provide more consistent units. NOTE, this has some numerical changes in the outputs, as in some places rather low precision and inconsistent numbers were used for unit conversion. - convert all(?) single precision constants to double using the attached little perl program. exceptions: efermi.f90 (as it is supposed to be rewritten anyways), plotbands.f90 (it uses single precision everywhere, which may result in saving a significant amount of memory, so i converted the two double precision constants to single). Unused routine 'set_fft_grid' removed git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
2006-12-14 16:53:47 +08:00
shift_ion(na) = - charge * delta_zv(ityp(na)) /alpha/ 4.0d0
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ENDDO
ENDIF
IF (gamma_only) THEN
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
fact = 2.d0
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ELSE
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
fact = 1.d0
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ENDIF
DO ng = gstart, ngm
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
rhon(ng) = (0.d0, 0.d0)
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
DO na =1, nat
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
arg = (g (1, ng) * tau (1, na) + &
g (2, ng) * tau (2, na) + &
g (3, ng) * tau (3, na) ) * tpi
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
rhon(ng) = rhon(ng) + zv (ityp(na)) * cmplx(cos (arg), -sin (arg),kind=DP)
ENDDO
ENDDO
DO na=1,nat
DO ng=gstart, ngm
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
arg = (g (1, ng) * tau (1, na) + g (2, ng) * tau (2, na) &
+ g (3, ng) * tau (3, na) ) * tpi
shift_ion(na) = shift_ion(na) + fact * delta_zv(ityp(na)) * &
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
conjg(rhon(ng)) * cmplx(cos (arg), -sin (arg),kind=DP) * &
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
exp ( -gg(ng)*tpiba2/alpha/4.d0) / gg(ng)/tpiba2
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ENDDO
ENDDO
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
shift_ion(:) = 2.d0 * tpi / omega * shift_ion(:)
!
! Here add the other constant term
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
IF (gstart==2) THEN
DO na = 1, nat
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
shift_ion(na) = shift_ion(na) - &
zv (ityp (na) ) * delta_zv(ityp(na)) * &
sqrt (8.d0/tpi*alpha)
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ENDDO
ENDIF
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
!
! R-space sum here (only for the processor that contains G=0)
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
IF (gstart==2) THEN
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
rmax = 4.d0 / sqrt (alpha) / alat
!
! with this choice terms up to ZiZj*erfc(4) are counted (erfc(4)=2x10^-8
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
DO na = 1, nat
DO nb = 1, nat
DO ipol = 1, 3
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
dtau (ipol) = tau (ipol, na) - tau (ipol, nb)
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ENDDO
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
!
! generates nearest-neighbors shells
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
CALL rgen (dtau, rmax, mxr, at, bg, r, r2, nrm)
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
!
! and sum to the real space part
!
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
DO nr = 1, nrm
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
rr = sqrt (r2 (nr) ) * alat
shift_ion(na) = shift_ion(na) + &
delta_zv(ityp(na)) * zv (ityp (nb) ) * &
There can be conflicts between the erf and erfc in QE and those provided by external libraries (e.g. recent ESSL). In order to prevent such problems, erf has been renamed qe_erf and erfc qe_erfc git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5644 c92efa57-630b-4861-b058-cf58834340f0
2009-07-08 18:29:32 +08:00
qe_erfc ( sqrt (alpha) * rr) / rr
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
ENDDO
ENDDO
ENDDO
ENDIF
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00
shift_ion(:) = e2 * shift_ion(:)
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
CALL mp_sum ( shift_ion, intra_pool_comm )
- reduce substituted by mp_sum git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4794 c92efa57-630b-4861-b058-cf58834340f0
2008-04-13 00:21:19 +08:00
Added k-resolved dos (GuidoF) + source "normalization" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6840 c92efa57-630b-4861-b058-cf58834340f0
2010-06-14 21:45:31 +08:00
DEALLOCATE (rhon)
RETURN
END SUBROUTINE do_shift_ew
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +08:00