[Q-e-commits] r8282 - in trunk/espresso: CPV/src PW
giannozz at democritos.it
giannozz at democritos.it
Sun Nov 27 21:38:08 CET 2011
Author: giannozz
Date: 2011-11-27 21:38:08 +0100 (Sun, 27 Nov 2011)
New Revision: 8282
Modified:
trunk/espresso/CPV/src/makov_payne.f90
trunk/espresso/PW/add_efield.f90
trunk/espresso/PW/makov_payne.f90
Log:
Harmonization of conversion constants: debye => au_debye
Modified: trunk/espresso/CPV/src/makov_payne.f90
===================================================================
--- trunk/espresso/CPV/src/makov_payne.f90 2011-11-26 12:48:06 UTC (rev 8281)
+++ trunk/espresso/CPV/src/makov_payne.f90 2011-11-27 20:38:08 UTC (rev 8282)
@@ -17,7 +17,7 @@
USE ions_base, ONLY : nat, zv
USE ions_positions, ONLY : tau0, ityp
USE io_global, ONLY : stdout, ionode, ionode_id
- USE constants, ONLY : pi,AUTOEV
+ USE constants, ONLY : pi, autoev, au_debye
USE cp_main_variables, ONLY : rhor
USE electrons_base, ONLY : nspin
USE cell_base, ONLY : at, bg, omega, alat, ibrav
@@ -36,7 +36,7 @@
REAL(DP), ALLOCATABLE, DIMENSION(:,:,:) :: rhof
REAL(DP), ALLOCATABLE, DIMENSION(:,:) :: r
REAL(DP) :: h(3,3),volumetto,a(3,3)
-REAL(DP) :: usunx,usuny,usunz,R0(3),qq,aa,bb,debye
+REAL(DP) :: usunx,usuny,usunz,R0(3),qq,aa,bb
REAL(DP) :: charge, charge_ion, charge_el
REAL(DP) :: dipole(3), dipole_ion(3), dipole_el(3)
REAL(DP) :: quadrupole, quadrupole_ion, quadrupole_el
@@ -213,8 +213,6 @@
WRITE( stdout, '(/5X,"charge density inside the ", &
& "Wigner-Seitz cell:",3F14.8," el.")' ) charge_el
!
- debye = 2.54176D0
- !
WRITE( stdout, &
'(/5X,"reference position (R0):",5X,3F14.8," bohr")' ) R0(:)
!
@@ -222,11 +220,11 @@
!
WRITE( stdout, '(/5X,"Dipole moments (with respect to x0):")' )
WRITE( stdout, '( 5X,"Elect",3F10.4," au, ", 3F10.4," Debye")' ) &
- (-dipole_el(ip), ip = 1, 3), (-dipole_el(ip)*debye, ip = 1, 3 )
+ (-dipole_el(ip), ip = 1, 3), (-dipole_el(ip)*au_debye, ip = 1, 3 )
WRITE( stdout, '( 5X,"Ionic",3F10.4," au, ", 3F10.4," Debye")' ) &
- ( dipole_ion(ip),ip = 1, 3), ( dipole_ion(ip)*debye,ip = 1, 3 )
+ ( dipole_ion(ip),ip = 1, 3), ( dipole_ion(ip)*au_debye,ip = 1, 3 )
WRITE( stdout, '( 5X,"Total",3F10.4," au, ", 3F10.4," Debye")' ) &
- ( dipole(ip), ip = 1, 3), ( dipole(ip)*debye, ip = 1, 3 )
+ ( dipole(ip), ip = 1, 3), ( dipole(ip)*au_debye, ip = 1, 3 )
!
! ... print the electronic, ionic and total quadrupole moments
!
@@ -253,11 +251,11 @@
WRITE( stdout, '(/,5X,"********* MAKOV-PAYNE CORRECTION *********")' )
!
WRITE( stdout,'(/5X,"Makov-Payne correction ",F14.8," a.u. = ",F6.3, &
- & " eV (1st order, 1/a0)")' ) -corr1, -corr1*AUTOEV
+ & " eV (1st order, 1/a0)")' ) -corr1, -corr1*autoev
WRITE( stdout,'( 5X," ",F14.8," a.u. = ",F6.3, &
- & " eV (2nd order, 1/a0^3)")' ) -corr2, -corr2*AUTOEV
+ & " eV (2nd order, 1/a0^3)")' ) -corr2, -corr2*autoev
WRITE( stdout,'( 5X," ",F14.8," a.u. = ",F6.3, &
- & " eV (total)")' ) -corr1-corr2, (-corr1-corr2)*AUTOEV
+ & " eV (total)")' ) -corr1-corr2, (-corr1-corr2)*autoev
!
WRITE( stdout,'(/5X,"corrected Total energy = ",F14.8," a.u.")' ) &
etot - corr1 - corr2
Modified: trunk/espresso/PW/add_efield.f90
===================================================================
--- trunk/espresso/PW/add_efield.f90 2011-11-26 12:48:06 UTC (rev 8281)
+++ trunk/espresso/PW/add_efield.f90 2011-11-27 20:38:08 UTC (rev 8282)
@@ -45,7 +45,7 @@
!
!
USE kinds, ONLY : DP
- USE constants, ONLY : fpi, eps8, e2
+ USE constants, ONLY : fpi, eps8, e2, au_debye
USE ions_base, ONLY : nat, ityp, zv
USE cell_base, ONLY : alat, at, omega, bg, saw
USE extfield, ONLY : tefield, dipfield, edir, eamp, emaxpos, &
@@ -73,7 +73,7 @@
INTEGER :: index, index0, i, j, k
INTEGER :: ir, na, ipol
REAL(DP) :: length, vamp, value, sawarg, e_dipole, ion_dipole
- REAL(DP) :: tot_dipole, bmod, debye
+ REAL(DP) :: tot_dipole, bmod
LOGICAL :: first=.TRUE.
SAVE first
@@ -98,7 +98,6 @@
!---------------------
bmod=SQRT(bg(1,edir)**2+bg(2,edir)**2+bg(3,edir)**2)
- debye = 2.54176D0
tot_dipole=0._dp
e_dipole =0._dp
@@ -192,14 +191,14 @@
!
IF ( iverbosity > 0 ) THEN
WRITE( stdout, '(8X,"Elec. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &
- e_dipole, (e_dipole*debye)
+ e_dipole, (e_dipole*au_debye)
WRITE( stdout, '(8X,"Ion. dipole ",1F15.4," Ry au,", 1F15.4," Debye")' ) &
- ion_dipole, (ion_dipole*debye)
+ ion_dipole, (ion_dipole*au_debye)
ENDIF
WRITE( stdout, '(8X,"Dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &
(tot_dipole* (omega/fpi)), &
- ((tot_dipole* (omega/fpi))*debye)
+ ((tot_dipole* (omega/fpi))*au_debye)
WRITE( stdout, '(8x,"Dipole field ", f11.4," Ry au")') tot_dipole
WRITE( stdout,*)
Modified: trunk/espresso/PW/makov_payne.f90
===================================================================
--- trunk/espresso/PW/makov_payne.f90 2011-11-26 12:48:06 UTC (rev 8281)
+++ trunk/espresso/PW/makov_payne.f90 2011-11-27 20:38:08 UTC (rev 8282)
@@ -166,7 +166,7 @@
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
- USE constants, ONLY : e2, pi, rytoev
+ USE constants, ONLY : e2, pi, rytoev, au_debye
USE ions_base, ONLY : nat, ityp, tau, zv
USE cell_base, ONLY : at, bg, omega, alat, ibrav
USE io_global, ONLY : ionode
@@ -181,7 +181,7 @@
REAL(DP), INTENT(IN) :: dipole_el(0:3), quadrupole_el
REAL(DP), INTENT(OUT) :: qq
!
- REAL(DP) :: debye, dipole_ion(3), quadrupole_ion, dipole(3), quadrupole
+ REAL(DP) :: dipole_ion(3), quadrupole_ion, dipole(3), quadrupole
REAL(DP) :: zvia, zvtot
REAL(DP) :: corr1, corr2, aa, bb
INTEGER :: ia, ip
@@ -234,8 +234,6 @@
WRITE( stdout, '(/5X,"charge density inside the ", &
& "Wigner-Seitz cell:",3F14.8," el.")' ) dipole_el(0)
!
- debye = 2.54176D0
- !
WRITE( stdout, &
'(/5X,"reference position (x0):",5X,3F14.8," bohr")' ) x0(:)*alat
!
@@ -243,16 +241,16 @@
!
WRITE( stdout, '(/5X,"Dipole moments (with respect to x0):")' )
WRITE( stdout, '( 5X,"Elect",3F9.4," au (Ha),",3F9.4," Debye")' ) &
- (-dipole_el(ip), ip = 1, 3), (-dipole_el(ip)*debye, ip = 1, 3 )
+ (-dipole_el(ip), ip = 1, 3), (-dipole_el(ip)*au_debye, ip = 1, 3 )
WRITE( stdout, '( 5X,"Ionic",3F9.4," au (Ha),", 3F9.4," Debye")' ) &
- ( dipole_ion(ip),ip = 1, 3), ( dipole_ion(ip)*debye,ip = 1, 3 )
+ ( dipole_ion(ip),ip = 1, 3), ( dipole_ion(ip)*au_debye,ip = 1, 3 )
#ifdef __SOLVENT
IF ( do_solvent ) &
WRITE( stdout, '( 5X,"Diele",3F9.4," au (Ha),", 3F9.4," Debye")' ) &
- (-pol_dipole(ip),ip = 1, 3), (-pol_dipole(ip)*debye,ip = 1, 3 )
+ (-pol_dipole(ip),ip = 1, 3), (-pol_dipole(ip)*au_debye,ip = 1, 3 )
#endif
WRITE( stdout, '( 5X,"Total",3F9.4," au (Ha),", 3F9.4," Debye")' ) &
- ( dipole(ip), ip = 1, 3), ( dipole(ip)*debye, ip = 1, 3 )
+ ( dipole(ip), ip = 1, 3), ( dipole(ip)*au_debye, ip = 1, 3 )
!
! ... print the electronic, ionic and total quadrupole moments
!
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