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Commit 2535a3cd authored by Nicolas Tancogne-Dejean's avatar Nicolas Tancogne-Dejean
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Update reference values.

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src/electrons/v_ks.F90
+ 3
− 3
View file @ 2535a3cd
......@@ -388,7 +388,7 @@ contains
call xc_sic_init(ks%sic, namespace)
! Perdew-Zunger correction requires OEP
if (ks%sic%level == SIC_PZ) ks%xc_family = ior(ks%xc_family, XC_FAMILY_OEP)
if (ks%sic%level == SIC_PZ_OEP) ks%xc_family = ior(ks%xc_family, XC_FAMILY_OEP)
end if
if (bitand(ks%xc_family, XC_FAMILY_OEP) /= 0) then
......@@ -1042,10 +1042,10 @@ contains
else
if (states_are_real(st)) then
call dxc_oep_calc(ks%oep, namespace, ks%xc, (ks%sic%level == SIC_PZ), ks%gr%der, hm, st, space, &
call dxc_oep_calc(ks%oep, namespace, ks%xc, (ks%sic%level == SIC_PZ_OEP), ks%gr%der, hm, st, space, &
hm%ions%latt%rcell_volume, ks%calc%energy%exchange, ks%calc%energy%correlation, vxc = ks%calc%vxc)
else
call zxc_oep_calc(ks%oep, namespace, ks%xc, (ks%sic%level == SIC_PZ), ks%gr%der, hm, st, space, &
call zxc_oep_calc(ks%oep, namespace, ks%xc, (ks%sic%level == SIC_PZ_OEP), ks%gr%der, hm, st, space, &
hm%ions%latt%rcell_volume, ks%calc%energy%exchange, ks%calc%energy%correlation, vxc = ks%calc%vxc)
end if
if (bitand(ks%xc_family, XC_FAMILY_OEP) /= 0) then
......
src/electrons/xc_oep_sic_inc.F90
+ 0
− 2
View file @ 2535a3cd
......@@ -93,8 +93,6 @@ subroutine X(oep_sic) (xcs, der, psolver, namespace, space, rcell_volume, st, kp
ec = ec + ec_
ex = ex + ex_
print *, 'PZ ', ec_, ex_
SAFE_DEALLOCATE_A(rho)
SAFE_DEALLOCATE_A(Vxc)
SAFE_DEALLOCATE_A(psi)
......
src/electrons/xc_sic.F90
+ 2
− 2
View file @ 2535a3cd
......@@ -49,7 +49,7 @@ module xc_sic_oct_m
!> the SIC levels
integer, parameter, public :: &
SIC_NONE = 1, & !< no self-interaction correction
SIC_PZ = 2, & !< Perdew-Zunger SIC (OEP way)
SIC_PZ_OEP = 2, & !< Perdew-Zunger SIC (OEP way)
SIC_AMALDI = 3, & !< Amaldi correction term
SIC_ADSIC = 4 !< Averaged density SIC
......@@ -129,7 +129,7 @@ contains
integer :: ip, ispin, ist, ik
FLOAT, allocatable :: vxc_sic(:,:), vh_sic(:), rho(:, :), qsp(:)
FLOAT :: ex_sic, ec_sic, sfactor
FLOAT :: ex_sic, ec_sic
PUSH_SUB(xc_sic_calc_adsic)
......
testsuite/finite_systems_3d/39-adsic.test
+ 45
− 24
View file @ 2535a3cd
......@@ -8,36 +8,57 @@ Enabled : Yes
Input: 39-adsic.01-unpolarized.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -3.91145909
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.00000000
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.87896059
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 2.03968796
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -2.10437619
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.03968796
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.05749877
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 2.73008742
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -6.58404820
match ; Eigenvalue [1] ; GREPFIELD(static/info, '1 ', 3) ; -0.939480
match ; Eigenvalue [2] ; GREPFIELD(static/info, '2 ', 3) ; -0.096089
Precision: 9.64e-05
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -3.91145909
Precision: 1.00e-04
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.0
Precision: 1.51e-04
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.87896059
Precision: 5.52e-05
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 2.03968796
Precision: 5.32e-05
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -2.10437619
Precision: 5.52e-05
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.03968796
Precision: 1.94e-06
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.05749877
Precision: 6.73e-04
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 2.73008742
Precision: 7.68e-04
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -6.5840482
Precision: 7.48e-05
match ; Eigenvalue [1] ; GREPFIELD(static/info, '1 ', 3) ; -0.93948
Precision: 9.28e-01
match ; Eigenvalue [2] ; GREPFIELD(static/info, '2 ', 3) ; -0.096089
#This test should have the same values as the one above
#The reference values should be copied
Input: 39-adsic.02-polarized.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -3.91145909
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.00000000
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.87896059
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 2.03968796
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -2.10437619
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.03968796
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.05749877
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 2.73008742
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -6.58404820
match ; Eigenvalue [1 - up] ; GREPFIELD(static/info, '1 up ', 3) ; -0.939480
match ; Eigenvalue [2 - dn] ; GREPFIELD(static/info, '2 dn ', 3) ; -0.096089
Precision: 9.62e-05
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -3.91145909
Precision: 1.00e-04
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.0
Precision: 1.51e-04
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.87896059
Precision: 5.49e-05
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 2.03968796
Precision: 5.29e-05
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -2.10437619
Precision: 5.49e-05
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.03968796
Precision: 1.94e-06
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.05749877
Precision: 6.72e-04
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 2.73008742
Precision: 7.67e-04
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -6.5840482
Precision: 7.48e-05
match ; Eigenvalue [1 - up] ; GREPFIELD(static/info, '1 up ', 3) ; -0.93948
Precision: 1.43e-05
match ; Eigenvalue [2 - dn] ; GREPFIELD(static/info, '2 dn ', 3) ; -0.096089
testsuite/photo_electron/09-flux_3d.test
+ 7
− 6
View file @ 2535a3cd
......@@ -21,9 +21,10 @@ Input : 09-flux_3d.02-Na_td_sph.inp
if(available cuda); then
match ; Error match ; GREPCOUNT(err, 'Calculation will not be continued.') ; 1
else
match ; PES [val 1] ; LINEFIELD(td.general/PES_flux.power.sum, 143, 2) ; 1.966368393e-07
match ; PES [val 2] ; LINEFIELD(td.general/PES_flux.power.sum, 145, 2) ; 3.959597313e-07
match ; PES [val 3] ; LINEFIELD(td.general/PES_flux.power.sum, 148, 2) ; 1.561889764e-07
Precision: 1e-10
match ; PES [val 1] ; LINEFIELD(td.general/PES_flux.power.sum, 143, 2) ; 7.797769065e-08
match ; PES [val 2] ; LINEFIELD(td.general/PES_flux.power.sum, 145, 2) ; 2.977463812e-07
match ; PES [val 3] ; LINEFIELD(td.general/PES_flux.power.sum, 148, 2) ; 2.571690396e-07
endif
......@@ -38,7 +39,7 @@ Input : 09-flux_3d.04-Na_td_cub.inp
if(available cuda); then
match ; Error match ; GREPCOUNT(err, 'Calculation will not be continued.') ; 1
else
match ; PES [val 1] ; LINEFIELD(td.general/PES_flux.distribution.out, 9435, 4) ; 0.7235990632E-004
match ; PES [val 2] ; LINEFIELD(td.general/PES_flux.distribution.out, 9437, 4) ; 0.3931059481E-004
match ; PES [val 3] ; LINEFIELD(td.general/PES_flux.distribution.out, 9439, 4) ; 0.7235990632E-004
match ; PES [val 1] ; LINEFIELD(td.general/PES_flux.distribution.out, 9435, 4) ; 4.45551145e-05
match ; PES [val 2] ; LINEFIELD(td.general/PES_flux.distribution.out, 9437, 4) ; 1.7042073395000002e-05
match ; PES [val 3] ; LINEFIELD(td.general/PES_flux.distribution.out, 9439, 4) ; 4.45551145e-05
endif
testsuite/photo_electron/12-spm_3d.test
+ 3
− 3
View file @ 2535a3cd
......@@ -20,8 +20,8 @@ Input : 12-spm_3d.02-Na_td.inp
if(available cuda); then
match ; Error match ; GREPCOUNT(err, 'Calculation will not be continued.') ; 1
else
match ; PES [val 1] ; LINEFIELD(td.general/PES_spm.power.sum, 40, 2) ; 0.6331292402E-007
match ; PES [val 2] ; LINEFIELD(td.general/PES_spm.power.sum, 41, 2) ; 0.8936768177E-007
match ; PES [val 3] ; LINEFIELD(td.general/PES_spm.power.sum, 42, 2) ; 0.6310381259E-007
match ; PES [val 1] ; LINEFIELD(td.general/PES_spm.power.sum, 40, 2) ; 3.773967697e-08
match ; PES [val 2] ; LINEFIELD(td.general/PES_spm.power.sum, 41, 2) ; 7.673408139e-08
match ; PES [val 3] ; LINEFIELD(td.general/PES_spm.power.sum, 42, 2) ; 7.863180637e-08
endif
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