mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
LSD and G-space mixing (#1719)
* gspace mixing with lsd * prettify * GMIX_P is needed when GAPW and G-space mixing * check that GMIX_P is active for mixing the gapw densities * g-space mixing with spin polarized uses spin up and spin down densities rather than spin up density and spin up minus spin down density * pretty * changed tolerance * reference changed
This commit is contained in:
marcella
GitHub
parent
e840aa2a81
commit
e6ceced390
8 changed files with 236 additions and 120 deletions
|
|
@ -56,7 +56,7 @@ MODULE qs_density_mixing_types
|
|||
|
||||
TYPE mixing_storage_type
|
||||
INTEGER :: ref_count
|
||||
INTEGER :: ig_max, ncall, nbuffer, n_simple_mix, &
|
||||
INTEGER :: ig_max, ncall, ncall_p(2), nbuffer, n_simple_mix, &
|
||||
nskip_mixing, p_metric_method
|
||||
INTEGER, POINTER, DIMENSION(:) :: ig_global_index
|
||||
LOGICAL :: gmix_p
|
||||
|
|
@ -70,8 +70,8 @@ MODULE qs_density_mixing_types
|
|||
REAL(KIND=dp), DIMENSION(:), POINTER :: kerker_factor
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: special_metric
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: weight
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: norm_res_buffer, pulay_matrix
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: fmat, gmat, smat
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: norm_res_buffer
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: fmat, gmat, pulay_matrix, smat
|
||||
!
|
||||
INTEGER :: nat_local, max_shell
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: acharge
|
||||
|
|
@ -121,6 +121,7 @@ CONTAINS
|
|||
mixing_store%nbuffer = 0
|
||||
mixing_store%n_simple_mix = 0
|
||||
mixing_store%ncall = 0
|
||||
mixing_store%ncall_p = 0
|
||||
mixing_store%alpha = 1.0_dp
|
||||
mixing_store%pulay_beta = 1.0_dp
|
||||
mixing_store%beta = 1.0_dp
|
||||
|
|
|
|||
|
|
@ -300,7 +300,8 @@ CONTAINS
|
|||
ng, nspin
|
||||
LOGICAL :: gapw
|
||||
REAL(dp) :: alpha_kerker, alpha_pulay, beta, f_mix, &
|
||||
inv_err, norm, norm_c_inv, vol
|
||||
inv_err, norm, norm_c_inv, res_norm, &
|
||||
vol
|
||||
REAL(dp), ALLOCATABLE, DIMENSION(:) :: alpha_c, ev
|
||||
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: a, b, c, c_inv, cpc_h_mix, cpc_s_mix
|
||||
TYPE(dft_control_type), POINTER :: dft_control
|
||||
|
|
@ -328,52 +329,86 @@ CONTAINS
|
|||
natom = SIZE(rho_atom)
|
||||
END IF
|
||||
|
||||
ib = MODULO(mixing_store%ncall, nbuffer) + 1
|
||||
mixing_store%ncall = mixing_store%ncall + 1
|
||||
nb = MIN(mixing_store%ncall, nbuffer)
|
||||
ibb = MODULO(mixing_store%ncall, nbuffer) + 1
|
||||
|
||||
nb1 = nb + 1
|
||||
ALLOCATE (a(nb1, nb1))
|
||||
a = 0.0_dp
|
||||
ALLOCATE (b(nb1, nb1))
|
||||
b = 0.0_dp
|
||||
ALLOCATE (c(nb, nb))
|
||||
c = 0.0_dp
|
||||
ALLOCATE (c_inv(nb, nb))
|
||||
c_inv = 0.0_dp
|
||||
ALLOCATE (alpha_c(nb))
|
||||
alpha_c = 0.0_dp
|
||||
norm_c_inv = 0.0_dp
|
||||
ALLOCATE (ev(nb1))
|
||||
ev = 0.0_dp
|
||||
ALLOCATE (cc_mix(ng))
|
||||
|
||||
IF (nspin == 2) THEN
|
||||
DO ig = 1, ng
|
||||
rho_g(2)%pw%cc(ig) = rho_g(1)%pw%cc(ig) - rho_g(2)%pw%cc(ig)
|
||||
mixing_store%rhoin(2)%cc(ig) = mixing_store%rhoin(1)%cc(ig) - mixing_store%rhoin(2)%cc(ig)
|
||||
END DO
|
||||
IF (gapw .AND. mixing_store%gmix_p) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
rho_atom(iatom)%cpc_h(2)%r_coef = rho_atom(iatom)%cpc_h(1)%r_coef - rho_atom(iatom)%cpc_h(2)%r_coef
|
||||
rho_atom(iatom)%cpc_s(2)%r_coef = rho_atom(iatom)%cpc_s(1)%r_coef - rho_atom(iatom)%cpc_s(2)%r_coef
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef = mixing_store%cpc_h_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef = mixing_store%cpc_s_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef
|
||||
END IF
|
||||
END DO
|
||||
END IF
|
||||
ENDIF
|
||||
|
||||
DO ispin = 1, nspin
|
||||
ib = MODULO(mixing_store%ncall_p(ispin), nbuffer) + 1
|
||||
|
||||
mixing_store%ncall_p(ispin) = mixing_store%ncall_p(ispin) + 1
|
||||
nb = MIN(mixing_store%ncall_p(ispin), nbuffer)
|
||||
ibb = MODULO(mixing_store%ncall_p(ispin), nbuffer) + 1
|
||||
|
||||
mixing_store%res_buffer(ib, ispin)%cc(:) = CMPLX(0._dp, 0._dp, KIND=dp)
|
||||
norm = 0.0_dp
|
||||
IF (nb == 1) mixing_store%rhoin_buffer(1, ispin)%cc = mixing_store%rhoin(ispin)%cc
|
||||
res_norm = 0.0_dp
|
||||
DO ig = 1, ng
|
||||
f_mix = mixing_store%kerker_factor(ig)
|
||||
mixing_store%res_buffer(ib, ispin)%cc(ig) = f_mix*(rho_g(ispin)%pw%cc(ig) - &
|
||||
mixing_store%rhoin_buffer(ib, ispin)%cc(ig))
|
||||
res_norm = res_norm + &
|
||||
REAL(mixing_store%res_buffer(ib, ispin)%cc(ig), dp)*REAL(mixing_store%res_buffer(ib, ispin)%cc(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(ib, ispin)%cc(ig))*AIMAG(mixing_store%res_buffer(ib, ispin)%cc(ig))
|
||||
END DO
|
||||
|
||||
CALL mp_sum(res_norm, para_env%group)
|
||||
res_norm = SQRT(res_norm)
|
||||
|
||||
IF (res_norm < 1.E-14_dp) THEN
|
||||
mixing_store%ncall_p(ispin) = mixing_store%ncall_p(ispin) - 1
|
||||
ELSE
|
||||
nb1 = nb + 1
|
||||
ALLOCATE (a(nb1, nb1))
|
||||
a = 0.0_dp
|
||||
ALLOCATE (b(nb1, nb1))
|
||||
b = 0.0_dp
|
||||
ALLOCATE (c(nb, nb))
|
||||
c = 0.0_dp
|
||||
ALLOCATE (c_inv(nb, nb))
|
||||
c_inv = 0.0_dp
|
||||
ALLOCATE (alpha_c(nb))
|
||||
alpha_c = 0.0_dp
|
||||
norm_c_inv = 0.0_dp
|
||||
ALLOCATE (ev(nb1))
|
||||
ev = 0.0_dp
|
||||
|
||||
ENDIF
|
||||
|
||||
DO jb = 1, nb
|
||||
mixing_store%pulay_matrix(jb, ib) = 0.0_dp
|
||||
mixing_store%pulay_matrix(jb, ib, ispin) = 0.0_dp
|
||||
DO ig = 1, ng
|
||||
f_mix = mixing_store%special_metric(ig)
|
||||
mixing_store%pulay_matrix(jb, ib) = mixing_store%pulay_matrix(jb, ib) + &
|
||||
f_mix*(REAL(mixing_store%res_buffer(jb, ispin)%cc(ig), dp) &
|
||||
*REAL(mixing_store%res_buffer(ib, ispin)%cc(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(jb, ispin)%cc(ig))* &
|
||||
AIMAG(mixing_store%res_buffer(ib, ispin)%cc(ig)))
|
||||
mixing_store%pulay_matrix(jb, ib, ispin) = mixing_store%pulay_matrix(jb, ib, ispin) + &
|
||||
f_mix*(REAL(mixing_store%res_buffer(jb, ispin)%cc(ig), dp) &
|
||||
*REAL(mixing_store%res_buffer(ib, ispin)%cc(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(jb, ispin)%cc(ig))* &
|
||||
AIMAG(mixing_store%res_buffer(ib, ispin)%cc(ig)))
|
||||
END DO
|
||||
CALL mp_sum(mixing_store%pulay_matrix(jb, ib), para_env%group)
|
||||
mixing_store%pulay_matrix(jb, ib) = mixing_store%pulay_matrix(jb, ib)*vol*vol
|
||||
mixing_store%pulay_matrix(ib, jb) = mixing_store%pulay_matrix(jb, ib)
|
||||
CALL mp_sum(mixing_store%pulay_matrix(jb, ib, ispin), para_env%group)
|
||||
mixing_store%pulay_matrix(jb, ib, ispin) = mixing_store%pulay_matrix(jb, ib, ispin)*vol*vol
|
||||
mixing_store%pulay_matrix(ib, jb, ispin) = mixing_store%pulay_matrix(jb, ib, ispin)
|
||||
END DO
|
||||
IF (nb == 1) THEN
|
||||
|
||||
IF (nb == 1 .OR. res_norm < 1.E-14_dp) THEN
|
||||
DO ig = 1, ng
|
||||
f_mix = alpha_kerker*mixing_store%kerker_factor(ig)
|
||||
cc_mix(ig) = rho_g(ispin)%pw%cc(ig) - &
|
||||
|
|
@ -406,13 +441,14 @@ CONTAINS
|
|||
END IF
|
||||
END IF
|
||||
ELSE
|
||||
b(1:nb, 1:nb) = mixing_store%pulay_matrix(1:nb, 1:nb)
|
||||
|
||||
b(1:nb, 1:nb) = mixing_store%pulay_matrix(1:nb, 1:nb, ispin)
|
||||
c(1:nb, 1:nb) = b(1:nb, 1:nb)
|
||||
b(nb1, 1:nb) = -1.0_dp
|
||||
b(1:nb, nb1) = -1.0_dp
|
||||
b(nb1, nb1) = 0.0_dp
|
||||
|
||||
CALL invert_matrix(c, c_inv, inv_err)
|
||||
CALL invert_matrix(c, c_inv, inv_err, improve=.TRUE.)
|
||||
alpha_c = 0.0_dp
|
||||
DO i = 1, nb
|
||||
DO jb = 1, nb
|
||||
|
|
@ -479,13 +515,37 @@ CONTAINS
|
|||
END DO
|
||||
END IF
|
||||
END IF ! nb==1
|
||||
|
||||
IF (res_norm > 1.E-14_dp) THEN
|
||||
DEALLOCATE (a)
|
||||
DEALLOCATE (b)
|
||||
DEALLOCATE (ev)
|
||||
DEALLOCATE (c, c_inv, alpha_c)
|
||||
ENDIF
|
||||
|
||||
END DO ! ispin
|
||||
|
||||
DEALLOCATE (a)
|
||||
DEALLOCATE (b)
|
||||
DEALLOCATE (ev)
|
||||
DEALLOCATE (cc_mix)
|
||||
DEALLOCATE (c, c_inv, alpha_c)
|
||||
|
||||
IF (nspin == 2) THEN
|
||||
DO ig = 1, ng
|
||||
rho_g(2)%pw%cc(ig) = rho_g(1)%pw%cc(ig) - rho_g(2)%pw%cc(ig)
|
||||
mixing_store%rhoin(2)%cc(ig) = mixing_store%rhoin(1)%cc(ig) - mixing_store%rhoin(2)%cc(ig)
|
||||
END DO
|
||||
IF (gapw .AND. mixing_store%gmix_p) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
rho_atom(iatom)%cpc_h(2)%r_coef = rho_atom(iatom)%cpc_h(1)%r_coef - rho_atom(iatom)%cpc_h(2)%r_coef
|
||||
rho_atom(iatom)%cpc_s(2)%r_coef = rho_atom(iatom)%cpc_s(1)%r_coef - rho_atom(iatom)%cpc_s(2)%r_coef
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef = mixing_store%cpc_h_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef = mixing_store%cpc_s_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef
|
||||
END IF
|
||||
END DO
|
||||
END IF
|
||||
|
||||
ENDIF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -520,7 +580,7 @@ CONTAINS
|
|||
LOGICAL :: gapw, only_kerker
|
||||
REAL(dp) :: alpha, dcpc_h_res, dcpc_s_res, &
|
||||
delta_norm, f_mix, inv_err, res_norm, &
|
||||
valh, vals, w0
|
||||
rho_norm, valh, vals, w0
|
||||
REAL(dp), ALLOCATABLE, DIMENSION(:) :: c, g
|
||||
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: a, b
|
||||
TYPE(dft_control_type), POINTER :: dft_control
|
||||
|
|
@ -563,6 +623,25 @@ CONTAINS
|
|||
natom = 0
|
||||
END IF
|
||||
|
||||
IF (nspin == 2) THEN
|
||||
DO ig = 1, ng
|
||||
rho_g(2)%pw%cc(ig) = rho_g(1)%pw%cc(ig) - rho_g(2)%pw%cc(ig)
|
||||
mixing_store%rhoin(2)%cc(ig) = mixing_store%rhoin(1)%cc(ig) - mixing_store%rhoin(2)%cc(ig)
|
||||
END DO
|
||||
IF (gapw .AND. mixing_store%gmix_p) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
rho_atom(iatom)%cpc_h(2)%r_coef = rho_atom(iatom)%cpc_h(1)%r_coef - rho_atom(iatom)%cpc_h(2)%r_coef
|
||||
rho_atom(iatom)%cpc_s(2)%r_coef = rho_atom(iatom)%cpc_s(1)%r_coef - rho_atom(iatom)%cpc_s(2)%r_coef
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef = mixing_store%cpc_h_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef = mixing_store%cpc_s_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef
|
||||
END IF
|
||||
END DO
|
||||
END IF
|
||||
ENDIF
|
||||
|
||||
DO ispin = 1, nspin
|
||||
res_rho = CMPLX(0.0_dp, 0.0_dp, KIND=dp)
|
||||
DO ig = 1, ng
|
||||
|
|
@ -613,6 +692,7 @@ CONTAINS
|
|||
|
||||
delta_norm = 0.0_dp
|
||||
res_norm = 0.0_dp
|
||||
rho_norm = 0.0_dp
|
||||
DO ig = 1, ng
|
||||
mixing_store%res_buffer(ib, ispin)%cc(ig) = res_rho(ig) - mixing_store%last_res(ispin)%cc(ig)
|
||||
mixing_store%last_res(ispin)%cc(ig) = res_rho(ig)
|
||||
|
|
@ -624,6 +704,9 @@ CONTAINS
|
|||
REAL(mixing_store%res_buffer(ib, ispin)%cc(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(ib, ispin)%cc(ig))* &
|
||||
AIMAG(mixing_store%res_buffer(ib, ispin)%cc(ig))
|
||||
rho_norm = rho_norm + &
|
||||
REAL(rho_g(ispin)%pw%cc(ig), dp)*REAL(rho_g(ispin)%pw%cc(ig), dp) + &
|
||||
AIMAG(rho_g(ispin)%pw%cc(ig))*AIMAG(rho_g(ispin)%pw%cc(ig))
|
||||
END DO
|
||||
DO ig = 1, ng
|
||||
mixing_store%drho_buffer(ib, ispin)%cc(ig) = &
|
||||
|
|
@ -634,80 +717,87 @@ CONTAINS
|
|||
delta_norm = SQRT(delta_norm)
|
||||
CALL mp_sum(res_norm, para_env%group)
|
||||
res_norm = SQRT(res_norm)
|
||||
mixing_store%res_buffer(ib, ispin)%cc(:) = mixing_store%res_buffer(ib, ispin)%cc(:)/delta_norm
|
||||
mixing_store%drho_buffer(ib, ispin)%cc(:) = mixing_store%drho_buffer(ib, ispin)%cc(:)/delta_norm
|
||||
CALL mp_sum(rho_norm, para_env%group)
|
||||
rho_norm = SQRT(rho_norm)
|
||||
|
||||
IF (mixing_store%gmix_p .AND. gapw) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
n1 = SIZE(mixing_store%cpc_s_in(iatom, ispin)%r_coef, 1)
|
||||
n2 = SIZE(mixing_store%cpc_s_in(iatom, ispin)%r_coef, 2)
|
||||
DO i = 1, n2
|
||||
DO j = 1, n1
|
||||
mixing_store%dcpc_h_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
(mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_h_old(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
dcpc_h_res = ((rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)) - &
|
||||
mixing_store%cpc_h_lastres(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
mixing_store%cpc_h_lastres(iatom, ispin)%r_coef(j, i) = rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)
|
||||
IF (res_norm > 1.E-14_dp) THEN
|
||||
mixing_store%res_buffer(ib, ispin)%cc(:) = mixing_store%res_buffer(ib, ispin)%cc(:)/delta_norm
|
||||
mixing_store%drho_buffer(ib, ispin)%cc(:) = mixing_store%drho_buffer(ib, ispin)%cc(:)/delta_norm
|
||||
|
||||
mixing_store%dcpc_s_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
(mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_s_old(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
dcpc_s_res = ((rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)) - &
|
||||
mixing_store%cpc_s_lastres(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
mixing_store%cpc_s_lastres(iatom, ispin)%r_coef(j, i) = rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)
|
||||
IF (mixing_store%gmix_p .AND. gapw) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
n1 = SIZE(mixing_store%cpc_s_in(iatom, ispin)%r_coef, 1)
|
||||
n2 = SIZE(mixing_store%cpc_s_in(iatom, ispin)%r_coef, 2)
|
||||
DO i = 1, n2
|
||||
DO j = 1, n1
|
||||
mixing_store%dcpc_h_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
(mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_h_old(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
dcpc_h_res = ((rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)) - &
|
||||
mixing_store%cpc_h_lastres(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
mixing_store%cpc_h_lastres(iatom, ispin)%r_coef(j, i) = rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)
|
||||
|
||||
mixing_store%dcpc_h_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
alpha*dcpc_h_res + &
|
||||
mixing_store%dcpc_h_in(ib, iatom, ispin)%r_coef(j, i)
|
||||
mixing_store%dcpc_s_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
alpha*dcpc_s_res + &
|
||||
mixing_store%dcpc_s_in(ib, iatom, ispin)%r_coef(j, i)
|
||||
mixing_store%dcpc_s_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
(mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_s_old(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
dcpc_s_res = ((rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)) - &
|
||||
mixing_store%cpc_s_lastres(iatom, ispin)%r_coef(j, i))/delta_norm
|
||||
mixing_store%cpc_s_lastres(iatom, ispin)%r_coef(j, i) = rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) - &
|
||||
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)
|
||||
|
||||
mixing_store%dcpc_h_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
alpha*dcpc_h_res + &
|
||||
mixing_store%dcpc_h_in(ib, iatom, ispin)%r_coef(j, i)
|
||||
mixing_store%dcpc_s_in(ib, iatom, ispin)%r_coef(j, i) = &
|
||||
alpha*dcpc_s_res + &
|
||||
mixing_store%dcpc_s_in(ib, iatom, ispin)%r_coef(j, i)
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
END DO
|
||||
END IF
|
||||
|
||||
a(:, :) = 0.0_dp
|
||||
DO ig = 1, ng
|
||||
f_mix = alpha*mixing_store%kerker_factor(ig)
|
||||
mixing_store%drho_buffer(ib, ispin)%cc(ig) = &
|
||||
f_mix*mixing_store%res_buffer(ib, ispin)%cc(ig) + &
|
||||
mixing_store%drho_buffer(ib, ispin)%cc(ig)
|
||||
END DO
|
||||
DO jb = 1, nb
|
||||
DO kb = jb, nb
|
||||
DO ig = 1, mixing_store%ig_max !ng
|
||||
a(kb, jb) = a(kb, jb) + mixing_store%p_metric(ig)*( &
|
||||
REAL(mixing_store%res_buffer(jb, ispin)%cc(ig), dp)* &
|
||||
REAL(mixing_store%res_buffer(kb, ispin)%cc(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(jb, ispin)%cc(ig))* &
|
||||
AIMAG(mixing_store%res_buffer(kb, ispin)%cc(ig)))
|
||||
END IF
|
||||
END DO
|
||||
a(jb, kb) = a(kb, jb)
|
||||
END DO
|
||||
END DO
|
||||
CALL mp_sum(a, para_env%group)
|
||||
END IF
|
||||
|
||||
C = 0.0_dp
|
||||
DO jb = 1, nb
|
||||
a(jb, jb) = w0 + a(jb, jb)
|
||||
DO ig = 1, mixing_store%ig_max !ng
|
||||
c(jb) = c(jb) + mixing_store%p_metric(ig)*( &
|
||||
REAL(mixing_store%res_buffer(jb, ispin)%cc(ig), dp)*REAL(res_rho(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(jb, ispin)%cc(ig))*AIMAG(res_rho(ig)))
|
||||
a(:, :) = 0.0_dp
|
||||
DO ig = 1, ng
|
||||
f_mix = alpha*mixing_store%kerker_factor(ig)
|
||||
mixing_store%drho_buffer(ib, ispin)%cc(ig) = &
|
||||
f_mix*mixing_store%res_buffer(ib, ispin)%cc(ig) + &
|
||||
mixing_store%drho_buffer(ib, ispin)%cc(ig)
|
||||
END DO
|
||||
END DO
|
||||
CALL mp_sum(c, para_env%group)
|
||||
CALL invert_matrix(a, b, inv_err)
|
||||
DO jb = 1, nb
|
||||
DO kb = jb, nb
|
||||
DO ig = 1, mixing_store%ig_max !ng
|
||||
a(kb, jb) = a(kb, jb) + mixing_store%p_metric(ig)*( &
|
||||
REAL(mixing_store%res_buffer(jb, ispin)%cc(ig), dp)* &
|
||||
REAL(mixing_store%res_buffer(kb, ispin)%cc(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(jb, ispin)%cc(ig))* &
|
||||
AIMAG(mixing_store%res_buffer(kb, ispin)%cc(ig)))
|
||||
END DO
|
||||
a(jb, kb) = a(kb, jb)
|
||||
END DO
|
||||
END DO
|
||||
CALL mp_sum(a, para_env%group)
|
||||
|
||||
CALL dgemv('T', nb, nb, 1.0_dp, B, nb, C, 1, 0.0_dp, G, 1)
|
||||
C = 0.0_dp
|
||||
DO jb = 1, nb
|
||||
a(jb, jb) = w0 + a(jb, jb)
|
||||
DO ig = 1, mixing_store%ig_max !ng
|
||||
c(jb) = c(jb) + mixing_store%p_metric(ig)*( &
|
||||
REAL(mixing_store%res_buffer(jb, ispin)%cc(ig), dp)*REAL(res_rho(ig), dp) + &
|
||||
AIMAG(mixing_store%res_buffer(jb, ispin)%cc(ig))*AIMAG(res_rho(ig)))
|
||||
END DO
|
||||
END DO
|
||||
CALL mp_sum(c, para_env%group)
|
||||
CALL invert_matrix(a, b, inv_err)
|
||||
|
||||
CALL dgemv('T', nb, nb, 1.0_dp, B, nb, C, 1, 0.0_dp, G, 1)
|
||||
ELSE
|
||||
G = 0.0_dp
|
||||
ENDIF
|
||||
|
||||
DO ig = 1, ng
|
||||
cc_mix = CMPLX(0.0_dp, 0.0_dp, kind=dp)
|
||||
|
|
@ -715,8 +805,9 @@ CONTAINS
|
|||
cc_mix = cc_mix - G(jb)*mixing_store%drho_buffer(jb, ispin)%cc(ig)
|
||||
END DO
|
||||
f_mix = alpha*mixing_store%kerker_factor(ig)
|
||||
rho_g(ispin)%pw%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) + &
|
||||
f_mix*res_rho(ig) + cc_mix
|
||||
|
||||
IF (res_norm > 1.E-14_dp) rho_g(ispin)%pw%cc(ig) = mixing_store%rhoin(ispin)%cc(ig) + &
|
||||
f_mix*res_rho(ig) + cc_mix
|
||||
mixing_store%rhoin_old(ispin)%cc(ig) = mixing_store%rhoin(ispin)%cc(ig)
|
||||
mixing_store%rhoin(ispin)%cc(ig) = rho_g(ispin)%pw%cc(ig)
|
||||
END DO
|
||||
|
|
@ -735,12 +826,14 @@ CONTAINS
|
|||
valh = valh - G(jb)*mixing_store%dcpc_h_in(jb, iatom, ispin)%r_coef(j, i)
|
||||
vals = vals - G(jb)*mixing_store%dcpc_s_in(jb, iatom, ispin)%r_coef(j, i)
|
||||
END DO
|
||||
rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) = &
|
||||
alpha*rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) + &
|
||||
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)*(1._dp - alpha) + valh
|
||||
rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) = &
|
||||
alpha*rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) + &
|
||||
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)*(1._dp - alpha) + vals
|
||||
IF (res_norm > 1.E-14_dp) THEN
|
||||
rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) = &
|
||||
alpha*rho_atom(iatom)%cpc_h(ispin)%r_coef(j, i) + &
|
||||
mixing_store%cpc_h_in(iatom, ispin)%r_coef(j, i)*(1._dp - alpha) + valh
|
||||
rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) = &
|
||||
alpha*rho_atom(iatom)%cpc_s(ispin)%r_coef(j, i) + &
|
||||
mixing_store%cpc_s_in(iatom, ispin)%r_coef(j, i)*(1._dp - alpha) + vals
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
|
||||
|
|
@ -757,6 +850,25 @@ CONTAINS
|
|||
END IF
|
||||
|
||||
END DO ! ispin
|
||||
IF (nspin == 2) THEN
|
||||
DO ig = 1, ng
|
||||
rho_g(2)%pw%cc(ig) = rho_g(1)%pw%cc(ig) - rho_g(2)%pw%cc(ig)
|
||||
mixing_store%rhoin(2)%cc(ig) = mixing_store%rhoin(1)%cc(ig) - mixing_store%rhoin(2)%cc(ig)
|
||||
END DO
|
||||
IF (gapw .AND. mixing_store%gmix_p) THEN
|
||||
DO iatom = 1, natom
|
||||
IF (mixing_store%paw(iatom)) THEN
|
||||
rho_atom(iatom)%cpc_h(2)%r_coef = rho_atom(iatom)%cpc_h(1)%r_coef - rho_atom(iatom)%cpc_h(2)%r_coef
|
||||
rho_atom(iatom)%cpc_s(2)%r_coef = rho_atom(iatom)%cpc_s(1)%r_coef - rho_atom(iatom)%cpc_s(2)%r_coef
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef = mixing_store%cpc_h_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_h_in(iatom, 2)%r_coef
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef = mixing_store%cpc_s_in(iatom, 1)%r_coef - &
|
||||
mixing_store%cpc_s_in(iatom, 2)%r_coef
|
||||
END IF
|
||||
END DO
|
||||
END IF
|
||||
|
||||
ENDIF
|
||||
|
||||
DEALLOCATE (res_rho)
|
||||
|
||||
|
|
|
|||
|
|
@ -215,7 +215,7 @@ CONTAINS
|
|||
END IF
|
||||
IF (mixing_method == pulay_mixing_nr) THEN
|
||||
IF (ASSOCIATED(mixing_store%pulay_matrix)) DEALLOCATE (mixing_store%pulay_matrix)
|
||||
ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer))
|
||||
ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer, nspins))
|
||||
mixing_store%pulay_matrix = 0.0_dp
|
||||
ELSEIF (mixing_method == broyden_mixing_nr) THEN
|
||||
IF (ASSOCIATED(mixing_store%abroy)) DEALLOCATE (mixing_store%abroy)
|
||||
|
|
@ -280,7 +280,7 @@ CONTAINS
|
|||
! *** allocate pulay
|
||||
IF (mixing_method == pulay_mixing_nr) THEN
|
||||
IF (.NOT. ASSOCIATED(mixing_store%pulay_matrix)) THEN
|
||||
ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer))
|
||||
ALLOCATE (mixing_store%pulay_matrix(nbuffer, nbuffer, nspins))
|
||||
END IF
|
||||
|
||||
IF (.NOT. ASSOCIATED(mixing_store%rhoin_buffer)) THEN
|
||||
|
|
|
|||
|
|
@ -16,8 +16,8 @@ CH3SH_xastpfh_list.inp 1 5e-7 -
|
|||
# density mixing
|
||||
c8_pmix_gapw_all.inp 1 4e-04 -302.63376760933824
|
||||
c8_pmix_gapw_all_xashh.inp 1 1e-04 -297.77088288250752
|
||||
c8_broy_gapw_all.inp 1 1e-13 -303.76231051467545
|
||||
c8_broy_gapw_all_xashh.inp 1 2e-11 -296.95066303779714
|
||||
c8_broy_gapw_all.inp 1 1e-13 -303.71942702489218
|
||||
c8_broy_gapw_all_xashh.inp 1 2e-11 -294.57321406651721
|
||||
# different scf_env
|
||||
CO_xastpfh_gsot.inp 1 8e-14 -79.09997113686542
|
||||
# XAS TP choice of core occ from input
|
||||
|
|
|
|||
|
|
@ -38,6 +38,7 @@
|
|||
ALPHA 0.1
|
||||
BETA 1.0
|
||||
NBUFFER 8
|
||||
GMIX_P
|
||||
&END
|
||||
ADDED_MOS 20 20
|
||||
&END SCF
|
||||
|
|
|
|||
|
|
@ -38,6 +38,7 @@
|
|||
ALPHA 0.2
|
||||
BETA 1.0
|
||||
NBUFFER 8
|
||||
GMIX_P
|
||||
&END
|
||||
ADDED_MOS 20 20
|
||||
&END SCF
|
||||
|
|
@ -59,6 +60,7 @@
|
|||
ALPHA 0.1
|
||||
BETA 1.5
|
||||
NBUFFER 8
|
||||
GMIX_P
|
||||
&END MIXING
|
||||
&END
|
||||
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ si8_pmix.inp 1 7e-14 -
|
|||
si8_kerker.inp 1 1e-13 -31.15224294859119
|
||||
si8_pulay.inp 1 2e-13 -31.16058546019718
|
||||
si8_broy.inp 1 7e-14 -31.14863007620936
|
||||
si8_pulay_md.inp 1 3e-14 -31.16148751713639
|
||||
si8_pulay_md.inp 1 3e-12 -31.16216174849309
|
||||
si8_pulay_skip.inp 1 5e-14 -31.16145405092692
|
||||
# cholesky methods
|
||||
si8_pulay_reduce.inp 1 2e-13 -31.16058546019707
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
si8_lsd_broy_wc_rst.inp 23 2e-09 2111.2137083255
|
||||
si8_lsd_broy_wc_list.inp 23 4e-10 992.1693045962
|
||||
si8_lsd_broy_wc_list_rst.inp 23 4e-10 991.9475824044
|
||||
si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499
|
||||
si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.050162
|
||||
#
|
||||
c8_kerker.inp 1 1e-13 -44.11857062837854
|
||||
c8_pmix.inp 1 2e-13 -43.56688833744322
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue