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Enabling calculations with ECPs (libgrpp library)

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abussy 2023-12-01 18:43:53 +01:00 • committed by Augustin Bussy
parent 03c4f52a6f
commit 2b286a57fc
16 changed files with 1397 additions and 473 deletions
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10
INSTALL.md
View file

@ -424,6 +424,15 @@ functions replacing the dgemm calls with `offload_dgemm` will eventually be offl
The SPLA library has internal criteria to decide if it is worth to do the operation on GPU or not.
Calls to `offload_dgemm` also accept pointers on GPU or a combination of them.
### 2y. libgrpp (optional, enables calculations with ECPs)
- libgrpp is a library for the calculation of integrals with GTOs and ECPs
- The libgrpp library can be found under <https://github.com/aoleynichenko/libgrpp>
- During the installation, the directories `$(LIBGRPP_DIR)/lib` and `$(LIBGRPP_DIR)/include` are
created.
- Add `-D__LIBGRPP` to DFLAGS, `-I$(LIBGRPP_DIR)/include` to FCFLAGS and
`-L$(LIBGRPP_DIR)/lib -llibgrpp` to LIBS
<!---
### 2y. LibMaxwell (External Maxwell Solver)
@ -508,6 +517,7 @@ libraries (see 2.)
- `-D__parallel -D__SCALAPACK` parallel runs
- `-D__LIBINT` use LIBINT (needed for HF exchange)
- `-D__LIBXC` use LIBXC
- `-D__LIBGRPP` use libgrpp (for calculations with ECPs)
- `-D__ELPA` use ELPA in place of SYEVD to solve the eigenvalue problem
- `-D__FFTW3` FFTW version 3 is recommended
- `-D__MKL` link the MKL library for linear algebra and/or FFT

1017
data/ECP_POTENTIALS_pob-TZVP-rev2
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File diff suppressed because it is too large Load diff

1
src/CMakeLists.txt
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@ -293,6 +293,7 @@ list(
kpoint_methods.F
kpoint_transitional.F
kpoint_types.F
libgrpp_integrals.F
libint_2c_3c.F
libint_wrapper.F
library_tests.F

50
src/core_ppl.F
View file

@ -31,6 +31,8 @@ MODULE core_ppl
sgp_potential_type
USE kinds, ONLY: dp,&
int_8
USE libgrpp_integrals, ONLY: libgrpp_local_integral,&
libgrpp_semilocal_integral
USE lri_environment_types, ONLY: lri_kind_type
USE orbital_pointers, ONLY: init_orbital_pointers,&
ncoset
@ -123,7 +125,7 @@ CONTAINS
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
INTEGER, DIMENSION(nexp_max) :: nct_ppl
LOGICAL :: do_dR, dokp, ecp_local, ecp_semi_local, &
found, lpotextended
found, lpotextended, only_gaussians
REAL(KIND=dp) :: alpha, dab, dac, dbc, f0, ppl_radius
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: qab, work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab2_w, ppl_fwork, ppl_work
@ -234,7 +236,7 @@ CONTAINS
!$OMP set_radius_a, rpgfa, force_a, force_b, ppl_fwork, mepos, &
!$OMP slot, f0, katom, ppl_work, cellind, img, ecp_local, ecp_semi_local, &
!$OMP nloc, nrloc, aloc, bloc, n_local, a_local, c_local, &
!$OMP slmax, npot, nrpot, apot, bpot, &
!$OMP slmax, npot, nrpot, apot, bpot, only_gaussians, &
!$OMP ldai, hash, hash1, hash2, iatom8) &
!$OMP REDUCTION (+ : pv_thread, force_thread )
@ -382,6 +384,7 @@ CONTAINS
CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
sgp_potential=sgp_potential)
ecp_semi_local = .FALSE.
only_gaussians = .TRUE.
IF (ASSOCIATED(gth_potential)) THEN
CALL get_potential(potential=gth_potential, &
alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
@ -409,9 +412,11 @@ CONTAINS
CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
nexp_ppl = nloc
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:nloc) = nrloc(1:nloc) - 1
nct_ppl(1:nloc) = nrloc(1:nloc)
alpha_ppl(1:nloc) = bloc(1:nloc)
cval_ppl(1, 1:nloc) = aloc(1:nloc)
only_gaussians = ALL(nct_ppl(1:nloc) == 2)
IF (only_gaussians) nct_ppl(1:nloc) = nct_ppl(1:nloc) - 1
ELSE
CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
nexp_ppl = n_local
@ -509,16 +514,37 @@ CONTAINS
CPABORT("Option not implemented")
END IF
ELSE
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
IF (only_gaussians) THEN
!If the local part of the pseudo-potential only has Gaussian functions
!we can use CP2K native code, that can run without libgrpp installation
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
ELSE
!If the local part of the potential is more complex, we need libgrpp
CALL libgrpp_local_integral(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
END IF
IF (ecp_semi_local) THEN
! semi local ECP part
CPABORT("NYA")
CALL libgrpp_semilocal_integral(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
END IF
END IF
END DO
@ -837,7 +863,7 @@ CONTAINS
IF (SUM(ABS(aloc(1:nloc))) < 1.0e-12_dp) CYCLE
nexp_ppl = nloc
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:nloc) = nrloc(1:nloc) - 1
nct_ppl(1:nloc) = nrloc(1:nloc)
alpha_ppl(1:nloc) = bloc(1:nloc)
cval_ppl(1, 1:nloc) = aloc(1:nloc)
ELSE

3
src/cp2k_info.F
View file

@ -101,6 +101,9 @@ CONTAINS
#if defined(__LIBXC)
flags = TRIM(flags)//" libxc"
#endif
#if defined(__LIBGRPP)
flags = TRIM(flags)//" libgrpp"
#endif
#if defined(__LIBPEXSI)
flags = TRIM(flags)//" pexsi"
#endif

301
src/libgrpp_integrals.F Normal file
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@ -0,0 +1,301 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Local and semi-local ECP integrals using the libgrpp library
! **************************************************************************************************
MODULE libgrpp_integrals
USE kinds, ONLY: dp
USE mathconstants, ONLY: pi
USE orbital_pointers, ONLY: nco,&
ncoset
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'libgrpp_integrals'
PUBLIC :: libgrpp_semilocal_integral, libgrpp_local_integral
CONTAINS
! **************************************************************************************************
!> \brief Local ECP integrals using libgrpp
!> \param la_max_set ...
!> \param la_min_set ...
!> \param npgfa ...
!> \param rpgfa ...
!> \param zeta ...
!> \param lb_max_set ...
!> \param lb_min_set ...
!> \param npgfb ...
!> \param rpgfb ...
!> \param zetb ...
!> \param npot_ecp ...
!> \param alpha_ecp ...
!> \param coeffs_ecp ...
!> \param nrpot_ecp ...
!> \param rpgfc ...
!> \param rab ...
!> \param dab ...
!> \param rac ...
!> \param dac ...
!> \param dbc ...
!> \param vab ...
! **************************************************************************************************
SUBROUTINE libgrpp_local_integral(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
lb_max_set, lb_min_set, npgfb, rpgfb, zetb, &
npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, &
rpgfc, rab, dab, rac, dac, dbc, vab)
INTEGER, INTENT(IN) :: la_max_set, la_min_set, npgfa
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa, zeta
INTEGER, INTENT(IN) :: lb_max_set, lb_min_set, npgfb
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfb, zetb
INTEGER, INTENT(IN) :: npot_ecp
REAL(KIND=dp), DIMENSION(1:npot_ecp), INTENT(IN) :: alpha_ecp, coeffs_ecp
INTEGER, DIMENSION(1:npot_ecp), INTENT(IN) :: nrpot_ecp
REAL(KIND=dp), INTENT(IN) :: rpgfc
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab
REAL(KIND=dp), INTENT(IN) :: dab
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac
REAL(KIND=dp), INTENT(IN) :: dac
REAL(KIND=dp), INTENT(IN) :: dbc
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab
#if defined(__LIBGRPP)
INTEGER :: a_offset, a_start, b_offset, b_start, i, &
ipgf, j, jpgf, li, lj, ncoa, ncob
REAL(dp) :: expi, expj, normi, normj, prefi, prefj, &
zeti, zetj
REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp
REAL(dp), DIMENSION(3) :: ra, rb, rc
!libgrpp requires absolute positions, not relative ones
ra(:) = 0.0_dp
rb(:) = rab(:)
rc(:) = rac(:)
DO ipgf = 1, npgfa
IF (rpgfa(ipgf) + rpgfc < dac) CYCLE
zeti = zeta(ipgf)
a_start = (ipgf - 1)*ncoset(la_max_set)
DO jpgf = 1, npgfb
IF (rpgfb(jpgf) + rpgfc < dbc) CYCLE
IF (rpgfa(ipgf) + rpgfb(jpgf) < dab) CYCLE
zetj = zetb(jpgf)
b_start = (jpgf - 1)*ncoset(lb_max_set)
DO li = la_min_set, la_max_set
a_offset = a_start + ncoset(li - 1)
ncoa = nco(li)
prefi = 2.0_dp**li*(2.0_dp/pi)**0.75_dp
expi = 0.25_dp*REAL(2*li + 3, dp)
normi = 1.0_dp/(prefi*zeti**expi)
DO lj = lb_min_set, lb_max_set
b_offset = b_start + ncoset(lj - 1)
ncob = nco(lj)
prefj = 2.0_dp**lj*(2.0_dp/pi)**0.75_dp
expj = 0.25_dp*REAL(2*lj + 3, dp)
normj = 1.0_dp/(prefj*zetj**expj)
ALLOCATE (tmp(ncoa*ncob))
tmp = 0.0_dp
!libgrpp implicitely normalizes cartesian Gaussian. In CP2K, we do not, hence
!the 1/norm coefficients for PGFi and PGFj
CALL libgrpp_type1_integrals(ra, li, 1, [normi], [zeti], &
rb, lj, 1, [normj], [zetj], &
rc, npot_ecp, nrpot_ecp, &
coeffs_ecp, alpha_ecp, tmp)
!note: tmp array is in C row-major ordering
DO j = 1, ncob
DO i = 1, ncoa
vab(a_offset + i, b_offset + j) = vab(a_offset + i, b_offset + j) + tmp((i - 1)*ncob + j)
END DO
END DO
DEALLOCATE (tmp)
END DO !lj
END DO !li
END DO !jpgf
END DO !ipgf
#else
MARK_USED(la_max_set)
MARK_USED(la_min_set)
MARK_USED(npgfa)
MARK_USED(rpgfa)
MARK_USED(zeta)
MARK_USED(lb_max_set)
MARK_USED(lb_min_set)
MARK_USED(npgfb)
MARK_USED(rpgfb)
MARK_USED(zetb)
MARK_USED(npot_ecp)
MARK_USED(alpha_ecp)
MARK_USED(coeffs_ecp)
MARK_USED(nrpot_ecp)
MARK_USED(rpgfc)
MARK_USED(rab)
MARK_USED(dab)
MARK_USED(rac)
MARK_USED(dac)
MARK_USED(dbc)
MARK_USED(vab)
CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs")
#endif
END SUBROUTINE libgrpp_local_integral
! **************************************************************************************************
!> \brief Semi-local ECP integrals using libgrpp.
!> \param la_max_set ...
!> \param la_min_set ...
!> \param npgfa ...
!> \param rpgfa ...
!> \param zeta ...
!> \param lb_max_set ...
!> \param lb_min_set ...
!> \param npgfb ...
!> \param rpgfb ...
!> \param zetb ...
!> \param lmax_ecp ...
!> \param npot_ecp ...
!> \param alpha_ecp ...
!> \param coeffs_ecp ...
!> \param nrpot_ecp ...
!> \param rpgfc ...
!> \param rab ...
!> \param dab ...
!> \param rac ...
!> \param dac ...
!> \param dbc ...
!> \param vab ...
! **************************************************************************************************
SUBROUTINE libgrpp_semilocal_integral(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
lb_max_set, lb_min_set, npgfb, rpgfb, zetb, &
lmax_ecp, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, &
rpgfc, rab, dab, rac, dac, dbc, vab)
INTEGER, INTENT(IN) :: la_max_set, la_min_set, npgfa
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfa, zeta
INTEGER, INTENT(IN) :: lb_max_set, lb_min_set, npgfb
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: rpgfb, zetb
INTEGER, INTENT(IN) :: lmax_ecp
INTEGER, DIMENSION(0:10), INTENT(IN) :: npot_ecp
REAL(KIND=dp), DIMENSION(1:15, 0:10), INTENT(IN) :: alpha_ecp, coeffs_ecp
INTEGER, DIMENSION(1:15, 0:10), INTENT(IN) :: nrpot_ecp
REAL(KIND=dp), INTENT(IN) :: rpgfc
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rab
REAL(KIND=dp), INTENT(IN) :: dab
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac
REAL(KIND=dp), INTENT(IN) :: dac
REAL(KIND=dp), INTENT(IN) :: dbc
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: vab
#if defined(__LIBGRPP)
INTEGER :: a_offset, a_start, b_offset, b_start, i, &
ipgf, j, jpgf, li, lj, lk, ncoa, ncob
REAL(dp) :: expi, expj, normi, normj, prefi, prefj, &
zeti, zetj
REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp
REAL(dp), DIMENSION(3) :: ra, rb, rc
!libgrpp requires absolute positions, not relative ones
ra(:) = 0.0_dp
rb(:) = rab(:)
rc(:) = rac(:)
DO ipgf = 1, npgfa
IF (rpgfa(ipgf) + rpgfc < dac) CYCLE
zeti = zeta(ipgf)
a_start = (ipgf - 1)*ncoset(la_max_set)
DO jpgf = 1, npgfb
IF (rpgfb(jpgf) + rpgfc < dbc) CYCLE
IF (rpgfa(ipgf) + rpgfb(jpgf) < dab) CYCLE
zetj = zetb(jpgf)
b_start = (jpgf - 1)*ncoset(lb_max_set)
DO li = la_min_set, la_max_set
a_offset = a_start + ncoset(li - 1)
ncoa = nco(li)
prefi = 2.0_dp**li*(2.0_dp/pi)**0.75_dp
expi = 0.25_dp*REAL(2*li + 3, dp)
normi = 1.0_dp/(prefi*zeti**expi)
DO lj = lb_min_set, lb_max_set
b_offset = b_start + ncoset(lj - 1)
ncob = nco(lj)
prefj = 2.0_dp**lj*(2.0_dp/pi)**0.75_dp
expj = 0.25_dp*REAL(2*lj + 3, dp)
normj = 1.0_dp/(prefj*zetj**expj)
ALLOCATE (tmp(ncoa*ncob))
!Loop over ECP angular momentum
DO lk = 0, lmax_ecp
tmp = 0.0_dp
!libgrpp implicitely normalizes cartesian Gaussian. In CP2K, we do not, hence
!the 1/norm coefficients for PGFi and PGFj
CALL libgrpp_type2_integrals(ra, li, 1, [normi], [zeti], &
rb, lj, 1, [normj], [zetj], &
rc, lk, npot_ecp(lk), nrpot_ecp(:, lk), &
coeffs_ecp(:, lk), alpha_ecp(:, lk), tmp)
!note: tmp array is in C row-major ordering
DO j = 1, ncob
DO i = 1, ncoa
vab(a_offset + i, b_offset + j) = vab(a_offset + i, b_offset + j) + tmp((i - 1)*ncob + j)
END DO
END DO
END DO !lk
DEALLOCATE (tmp)
END DO !lj
END DO !li
END DO !jpgf
END DO !ipgf
#else
MARK_USED(la_max_set)
MARK_USED(la_min_set)
MARK_USED(npgfa)
MARK_USED(rpgfa)
MARK_USED(zeta)
MARK_USED(lb_max_set)
MARK_USED(lb_min_set)
MARK_USED(npgfb)
MARK_USED(rpgfb)
MARK_USED(zetb)
MARK_USED(lmax_ecp)
MARK_USED(npot_ecp)
MARK_USED(alpha_ecp)
MARK_USED(coeffs_ecp)
MARK_USED(nrpot_ecp)
MARK_USED(rpgfc)
MARK_USED(rab)
MARK_USED(dab)
MARK_USED(rac)
MARK_USED(dac)
MARK_USED(dbc)
MARK_USED(vab)
CPABORT("Please compile CP2K with libgrpp support for calculations with ECPs")
#endif
END SUBROUTINE libgrpp_semilocal_integral
END MODULE libgrpp_integrals

1
src/qs_kind_types.F
View file

@ -2362,6 +2362,7 @@ CONTAINS
npot=ecppot%npot, nrpot=ecppot%nrpot, apot=ecppot%apot, bpot=ecppot%bpot)
! convert PP
IF (.NOT. ecp_semi_local) THEN
CPABORT("ECPs are only well tested in their semi-local form")
CALL get_qs_kind(qs_kind, basis_set=orb_basis_set)
CALL sgp_construction(sgp_pot=sgppot, ecp_pot=ecppot, orb_basis=orb_basis_set, error=error)
IF (iounit > 0) THEN

203
tests/QS/regtest-ecp/ECP_BASIS_POT Normal file
View file

@ -0,0 +1,203 @@
#----------------------------------------------------------------------
# Basis Set Exchange
# Version v0.9.1
# https://www.basissetexchange.org
#----------------------------------------------------------------------
# Basis set: CRENBL
# Description: CRENBL designed for use with small core potentials
# Role: orbital
# Version: 0 (Data from the Original Basis Set Exchange)
#----------------------------------------------------------------------
# Radon Stuttgart RLC (4s,4p,1d) -> [2s,2p,1d]
Rn Stuttgart-RLC
5
1 0 0 3 1
1.9783250 0.6789880
1.5140330 -1.1841590
0.3246540 0.9210860
1 0 0 1 1
0.1273660 1.0000000
1 1 1 3 1
2.0310950 0.2320400
1.6561220 -0.3545180
0.2983650 0.6651200
1 1 1 1 1
0.1032220 1.0000000
1 2 2 1 1
0.2600000 1.0000000
## Effective core potentials
Stuttgart_RLC_ECP
Rn nelec 78
Rn ul
2 1.000000000 0.000000000
Rn S
2 0.922386000 -5.019005000
2 1.781915000 37.036790000
2 10.804601000 195.103308000
Rn P
2 0.724291000 -1.966481000
2 1.363860000 23.464059000
Rn D
2 0.769400000 7.483457000
2 1.538800000 9.361900000
Rn F
2 1.213897000 -6.763150000
Rn G
2 1.576469000 -9.915662000
END Stuttgart_RLC_ECP
# Hydrogen def2-SVP (4s,1p) -> [2s,1p]
H def2-SVP
3
1 0 0 3 1
13.0107010 0.19682158E-01
1.9622572 0.13796524
0.44453796 0.47831935
1 0 0 1 1
0.12194962 1.0000000
1 1 1 1 1
0.8000000 1.0000000
# Antimony def2-SVP (10s,7p,6d) -> [4s,4p,2d]
Sb def2-SVP
10
1 0 0 2 1
10.584496987 -0.14845336778E-01
1.4680242769 0.35289492025
1 0 0 6 1
372.76139166 0.15878057239E-02
22.689478596 -0.15027605583
18.391547037 0.35915813039
7.6406271414 -0.74805091065
1.9052000235 0.92017581656
0.93007107773 0.46754079597
1 0 0 1 1
0.21621190032 1.0000000
1 0 0 1 1
0.83546307041E-01 1.0000000
1 1 1 1 1
2.6190751238 1.0000000
1 1 1 4 1
15.926550950 0.13206950012
10.052739237 -0.41511149340
1.2682183726 0.74197972626
0.57196620929 0.15580772750
1 1 1 1 1
0.25183282652 1.0000000
1 1 1 1 1
0.83389127684E-01 1.0000000
1 2 2 5 1
45.485063360 0.32556415807E-02
18.504059617 -0.54952972010E-02
3.9156032308 0.27988806353
1.7142196009 0.51273377761
0.69675478242 0.33288802736
1 2 2 1 1
0.23060000000 1.0000000
## Effective core potentials
def2-SVP_ECP
Sb nelec 28
Sb ul
2 14.44497800 -15.36680100
2 14.44929500 -20.29613800
Sb S
2 16.33086500 281.07158100
2 8.55654200 61.71660400
2 14.44497800 15.36680100
2 14.44929500 20.29613800
Sb P
2 14.47033700 67.45738000
2 13.81619400 134.93350300
2 8.42492400 14.71634400
2 8.09272800 29.51851200
2 14.44497800 15.36680100
2 14.44929500 20.29613800
Sb D
2 14.88633100 35.44781500
2 15.14631900 53.14346600
2 5.90826700 9.17922300
2 5.59432200 13.24025300
2 14.44497800 15.36680100
2 14.44929500 20.29613800
END def2-SVP_ECP
## All-electron potential
H ALLELECTRON ALL
1 0 0
0.20000000 0
# Chlorine LANL2DZ (3s,3p) -> [2s,2p]
Cl LANL2DZ
2
1 0 0 3 2
2.2310000 -0.4900589 0.0000000
0.4720000 1.2542684 0.0000000
0.1631000 0.0000000 1.0000000
1 1 1 3 2
6.2960000 -0.0635641 0.0000000
0.6333000 1.0141355 0.0000000
0.1819000 0.0000000 1.0000000
# Iodine LANL2DZ (3s,3p) -> [2s,2p]
I LANL2DZ
2
1 0 0 3 2
0.7242000 -2.9731048 0.0000000
0.4653000 3.4827643 0.0000000
0.1336000 0.0000000 1.0000000
1 1 1 3 2
1.2900000 -0.2092377 0.0000000
0.3180000 1.1035347 0.0000000
0.1053000 0.0000000 1.0000000
## Effective core potentials
LANL2DZ_ECP
Cl nelec 10
Cl ul
1 94.8130000 -10.0000000
2 165.6440000 66.2729170
2 30.8317000 -28.9685950
2 10.5841000 -12.8663370
2 3.7704000 -1.7102170
Cl S
0 128.8391000 3.0000000
1 120.3786000 12.8528510
2 63.5622000 275.6723980
2 18.0695000 115.6777120
2 3.8142000 35.0606090
Cl P
0 216.5263000 5.0000000
1 46.5723000 7.4794860
2 147.4685000 613.0320000
2 48.9869000 280.8006850
2 13.2096000 107.8788240
2 3.1831000 15.3439560
I nelec 46
I ul
0 1.0715702 -0.0747621
1 44.1936028 -30.0811224
2 12.9367609 -75.3722721
2 3.1956412 -22.0563758
2 0.8589806 -1.6979585
I S
0 127.9202670 2.9380036
1 78.6211465 41.2471267
2 36.5146237 287.8680095
2 9.9065681 114.3758506
2 1.9420086 37.6547714
I P
0 13.0035304 2.2222630
1 76.0331404 39.4090831
2 24.1961684 177.4075002
2 6.4053433 77.9889462
2 1.5851786 25.7547641
I D
0 40.4278108 7.0524360
1 28.9084375 33.3041635
2 15.6268936 186.9453875
2 4.1442856 71.9688361
2 0.9377235 9.3630657
END LANL2DZ_ECP

58
tests/QS/regtest-ecp/ICl_lanl2dz_gpw.inp Normal file
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@ -0,0 +1,58 @@
&GLOBAL
PROJECT ICl_lanl2dz_gpw
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME ./ECP_BASIS_POT
POTENTIAL_FILE_NAME ./ECP_BASIS_POT
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 5
&END
&MGRID
CUTOFF 400
REL_CUTOFF 40
NGRIDS 5
&END
&POISSON
PERIODIC NONE
PSOLVER WAVELET
&END
&XC
&XC_FUNCTIONAL LDA
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
Cl 0.00000 0.00000 0.00000
I 0.00000 0.00000 2.49000
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND I
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&KIND Cl
BASIS_SET LANL2DZ
POTENTIAL ECP LANL2DZ_ECP
&END KIND
&END SUBSYS
&END FORCE_EVAL

44
tests/QS/regtest-ecp/Rn_stuttgart_gapw.inp Normal file
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@ -0,0 +1,44 @@
&GLOBAL
PROJECT Rn_stuttgart_gapw
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME ./ECP_BASIS_POT
POTENTIAL_FILE_NAME ./ECP_BASIS_POT
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 5
&END
&MGRID
CUTOFF 400
REL_CUTOFF 40
NGRIDS 5
&END
&XC
&XC_FUNCTIONAL LDA
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 10.0
&END CELL
&COORD
Rn 0.00000 0.00000 0.00000
Rn 0.00000 0.00000 5.00000
&END COORD
&KIND Rn
BASIS_SET Stuttgart-RLC
POTENTIAL ECP Stuttgart_RLC_ECP
&END KIND
&END SUBSYS
&END FORCE_EVAL

60
tests/QS/regtest-ecp/SbH3_def2_gapw.inp Normal file
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@ -0,0 +1,60 @@
&GLOBAL
PROJECT SbH3_def2_gapw
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME ./ECP_BASIS_POT
POTENTIAL_FILE_NAME ./ECP_BASIS_POT
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 5
&END
&MGRID
CUTOFF 400
REL_CUTOFF 40
NGRIDS 5
&END
&POISSON
PERIODIC NONE
PSOLVER WAVELET
&END
&XC
&XC_FUNCTIONAL LDA
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
Sb 0.0000000000 -0.2357770000 -0.6270200000
H 0.0000000000 1.1518460000 0.3391280000
H -1.2017170000 -0.9295890000 0.3391280000
H 0.2017170000 -0.9295890000 0.3391280000
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND Sb
BASIS_SET def2-SVP
POTENTIAL ECP def2-SVP_ECP
&END KIND
&KIND H
BASIS_SET def2-SVP
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL

3
tests/QS/regtest-ecp/TEST_FILES Normal file
View file

@ -0,0 +1,3 @@
ICl_lanl2dz_gpw.inp 11 1.0E-11 -23.515911094537550
Rn_stuttgart_gapw.inp 11 1.0E-11 -25.632304810373267
SbH3_def2_gapw.inp 11 1.0E-11 -212.357670903187426

1
tests/TEST_DIRS
View file

@ -3,6 +3,7 @@
# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
QS/regtest-ecp libgrpp
QS/regtest-as-3 libint mpiranks%2==0
QS/regtest-as-2 libint
QS/regtest-wfn-restart

9
tools/toolchain/install_cp2k_toolchain.sh
View file

@ -170,6 +170,9 @@ The --with-PKG options follow the rules:
--with-libint libint, library for evaluation of two-body molecular
integrals, needed for hybrid functional calculations
Default = install
--with-libgrpp libgrpp, library for the evaluation of ECP integrals, needed
for any calculations with semi-local ECP pseudopotentials
Default = install
--with-fftw FFTW3, library for fast fourier transform
Default = install
--with-acml AMD core maths library, which provides LAPACK and BLAS
@ -259,7 +262,7 @@ EOF
tool_list="gcc intel cmake"
mpi_list="mpich openmpi intelmpi"
math_list="mkl acml openblas"
lib_list="fftw libint libxc libxsmm cosma scalapack elpa cusolvermp plumed \
lib_list="fftw libint libxc libgrpp libxsmm cosma scalapack elpa cusolvermp plumed \
spfft spla ptscotch superlu pexsi quip gsl spglib hdf5 libvdwxc sirius
libvori libtorch"
package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}"
@ -280,6 +283,7 @@ with_gcc="__SYSTEM__"
# libs to turn on by default, the math and mpi libraries are chosen by there respective modes:
with_fftw="__INSTALL__"
with_libint="__INSTALL__"
with_libgrpp="__INSTALL__"
with_libxsmm="__INSTALL__"
with_libxc="__INSTALL__"
with_scalapack="__INSTALL__"
@ -560,6 +564,9 @@ while [ $# -ge 1 ]; do
--with-libxc*)
with_libxc=$(read_with "${1}")
;;
--with-libgrpp*)
with_libgrpp=$(read_with "${1}")
;;
--with-fftw*)
with_fftw=$(read_with "${1}")
;;

108
tools/toolchain/scripts/stage3/install_libgrpp.sh Executable file
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@ -0,0 +1,108 @@
#!/bin/bash -e
# TODO: Review and if possible fix shellcheck errors.
# shellcheck disable=all
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
libgrpp_ver="20231206"
libgrpp_sha="85c8caeca62589ca4e23709f467fd65e49079c0720f4db78f4382ce91cc3cebc"
source "${SCRIPT_DIR}"/common_vars.sh
source "${SCRIPT_DIR}"/tool_kit.sh
source "${SCRIPT_DIR}"/signal_trap.sh
source "${INSTALLDIR}"/toolchain.conf
source "${INSTALLDIR}"/toolchain.env
[ -f "${BUILDDIR}/setup_libgrpp" ] && rm "${BUILDDIR}/setup_libgrpp"
LIBGRPP_CFLAGS=""
LIBGRPP_LDFLAGS=""
LIBGRPP_LIBS=""
! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
cd "${BUILDDIR}"
case "$with_libgrpp" in
__INSTALL__)
echo "==================== Installing libgrpp ===================="
pkg_install_dir="${INSTALLDIR}/libgrpp-main-${libgrpp_ver}"
echo "pkg_install_dir:"
echo ${pkg_install_dir}
install_lock_file="$pkg_install_dir/install_successful"
if verify_checksums "${install_lock_file}"; then
echo "libgrpp-main-${libgrpp_ver} is already installed, skipping it."
else
if [ -f libgrpp-${libgrpp_ver}.zip ]; then
echo "libgrpp-main-${libgrpp_ver}.zip is found"
else
download_pkg_from_cp2k_org "${libgrpp_sha}" "libgrpp-main-${libgrpp_ver}.zip"
fi
echo "Installing from scratch into ${pkg_install_dir}"
[ -d libgrpp-main-${libgrpp_ver} ] && rm -rf libgrpp-main-${libgrpp_ver}
unzip -qq libgrpp-main-${libgrpp_ver}.zip
cd libgrpp-main
mkdir build
cd build
CC=${CC} FC=${FC} cmake .. > cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log
make > make.log 2>&1 || tail -n ${LOG_LINES} make.log
cd ..
install -d "${pkg_install_dir}/lib" >> install.log 2>&1
install -d "${pkg_install_dir}/include" >> install.log 2>&1
install -m 644 build/libgrpp/liblibgrpp.a "${pkg_install_dir}/lib" >> install.log 2>&1
install -m 644 libgrpp/* "${pkg_install_dir}/include" >> install.log 2>&1
cd ..
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage3/$(basename ${SCRIPT_NAME})"
fi
LIBGRPP_CFLAGS="-I'${pkg_install_dir}/include'"
LIBGRPP_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath,'${pkg_install_dir}/lib'"
;;
__SYSTEM__)
echo "==================== Finding libgrpp from system paths ===================="
check_lib -llibgrpp "libgrpp"
add_include_from_paths -p LIBGRPP_CFLAGS "libgrpp" $INCLUDE_PATHS
add_lib_from_paths LIBGRPP_LDFLAGS "liblibgrpp.*" $LIB_PATHS
;;
__DONTUSE__) ;;
*)
echo "==================== Linking libgrpp to user paths ===================="
pkg_install_dir="$with_libgrpp"
check_dir "${pkg_install_dir}/include"
check_dir "${pkg_install_dir}/lib"
LIBGRPP_CFLAGS="-I'${pkg_install_dir}/include'"
LIBGRPP_LDFLAGS="-L'${pkg_install_dir}/lib'"
;;
esac
if [ "$with_libgrpp" != "__DONTUSE__" ]; then
LIBGRPP_LIBS="-llibgrpp"
if [ "$with_libgrpp" != "__SYSTEM__" ]; then
cat << EOF > "${BUILDDIR}/setup_libgrpp"
prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
prepend_path LD_RUN_PATH "$pkg_install_dir/lib"
prepend_path LIBRARY_PATH "$pkg_install_dir/lib"
prepend_path PKG_CONFIG_PATH "$pkg_install_dir/lib/pkgconfig"
prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir"
export LIBGRPP_ROOT="${pkg_install_dir}"
EOF
cat "${BUILDDIR}/setup_libgrpp" >> $SETUPFILE
fi
cat << EOF >> "${BUILDDIR}/setup_libgrpp"
export LIBGRPP_CFLAGS="${LIBGRPP_CFLAGS}"
export LIBGRPP_LDFLAGS="${LIBGRPP_LDFLAGS}"
export LIBGRPP_LIBS="${LIBGRPP_LIBS}"
export CP_DFLAGS="\${CP_DFLAGS} -D__LIBGRPP"
export CP_CFLAGS="\${CP_CFLAGS} ${LIBGRPP_CFLAGS}"
export CP_LDFLAGS="\${CP_LDFLAGS} ${LIBGRPP_LDFLAGS}"
export CP_LIBS="${LIBGRPP_LIBS} \${CP_LIBS}"
EOF
fi
load "${BUILDDIR}/setup_libgrpp"
write_toolchain_env "${INSTALLDIR}"
cd "${ROOTDIR}"
report_timing "libgrpp"

1
tools/toolchain/scripts/stage3/install_stage3.sh
View file

@ -6,5 +6,6 @@
./scripts/stage3/install_fftw.sh
./scripts/stage3/install_libint.sh
./scripts/stage3/install_libxc.sh
./scripts/stage3/install_libgrpp.sh
#EOF