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Bug fix for initial guess with ECP potentials (#4343)

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Juerg Hutter 2025-07-24 18:09:30 +02:00 • committed by GitHub
parent 665dafcec4
commit fa01f37413
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4 changed files with 20 additions and 7 deletions
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2
src/atom_kind_orbitals.F
View file

@ -1282,7 +1282,7 @@ CONTAINS
elec_conf=ppeconf)
ecp_atompot%zion = zeff
ecp_atompot%econf(0:3) = ppeconf(0:3)
CALL get_potential(sgp_potential, lmax=ecp_atompot%lmax)
CALL get_potential(sgp_potential, sl_lmax=ecp_atompot%lmax)
! local
CALL get_potential(sgp_potential, nloc=ecp_atompot%nloc, nrloc=ecp_atompot%nrloc, &
aloc=ecp_atompot%aloc, bloc=ecp_atompot%bloc)

17
src/atom_operators.F
View file

@ -600,7 +600,16 @@ CONTAINS
! add ecp_pseudo using numerical representation of basis
IF (potential%ppot_type == ecp_pseudo) THEN
! scale 1/r potential
integrals%core = -potential%ecp_pot%zion*integrals%core
IF (ANY(potential%ecp_pot%nrloc(1:potential%ecp_pot%nloc) == 1)) THEN
alpha = 0.0_dp
DO k = 1, potential%ecp_pot%nloc
n = potential%ecp_pot%nrloc(k)
IF (n == 1) alpha = alpha + potential%ecp_pot%aloc(k)
END DO
integrals%core = (alpha - potential%ecp_pot%zion)*integrals%core
ELSE
integrals%core = -potential%ecp_pot%zion*integrals%core
END IF
! local potential
m = basis%grid%nr
rad => basis%grid%rad
@ -609,7 +618,11 @@ CONTAINS
DO k = 1, potential%ecp_pot%nloc
n = potential%ecp_pot%nrloc(k)
alpha = potential%ecp_pot%bloc(k)
cpot(:) = cpot + potential%ecp_pot%aloc(k)*rad**(n - 2)*EXP(-alpha*rad**2)
IF (n == 1) THEN
cpot(:) = cpot + potential%ecp_pot%aloc(k)/rad*(EXP(-alpha*rad**2) - 1.0_dp)
ELSE
cpot(:) = cpot + potential%ecp_pot%aloc(k)*rad**(n - 2)*EXP(-alpha*rad**2)
END IF
END DO
CALL numpot_matrix(integrals%core, cpot, basis, 0)
! non local pseudopotential

4
tests/QS/regtest-ecp-2/TEST_FILES.toml
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@ -1,3 +1,3 @@
"ICl_lanl2dz_gpw.inp" = []
"Rn_stuttgart_gapw.inp" = [{matcher="M031", tol=1.0E-08, ref=3.56470376649E+03}]
"SbH3_def2_gapw.inp" = [{matcher="M011", tol=1.0E-11, ref=-241.595963788403253}]
"Rn_stuttgart_gapw.inp" = [{matcher="M031", tol=1.0E-08, ref=3.58412821663E+03}]
"SbH3_def2_gapw.inp" = [{matcher="M011", tol=1.0E-11, ref=-241.60143626280274}]

4
tests/QS/regtest-ecp/TEST_FILES.toml
View file

@ -1,5 +1,5 @@
"ICl_lanl2dz_gpw.inp" = [{matcher="M011", tol=1.0E-11, ref=-23.515911094537550}]
"Rn_stuttgart_gapw.inp" = [{matcher="M011", tol=1.0E-11, ref=-25.632304810373267}]
"ICl_lanl2dz_gpw.inp" = [{matcher="M011", tol=1.0E-11, ref=-26.20823873393772}]
"Rn_stuttgart_gapw.inp" = [{matcher="M011", tol=1.0E-11, ref=-29.587239373669085}]
"SbH3_def2_gapw.inp" = [{matcher="M011", tol=1.0E-11, ref=-241.414769303399083}]
"HCl_ccECP.inp" = [{matcher="M011", tol=1.0E-12, ref=-15.457709431781252}]
"HCl_force.inp" = []