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qs_gcp_utils.F
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qs_gcp_utils.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Set disperson types for DFT calculations
!> \author JGH (04.2014)
! **************************************************************************************************
MODULE qs_gcp_utils
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE cp_parser_methods, ONLY: parser_get_next_line,&
parser_get_object
USE cp_parser_types, ONLY: cp_parser_type,&
parser_create,&
parser_release
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE mathconstants, ONLY: pi
USE message_passing, ONLY: mp_para_env_type
USE periodic_table, ONLY: get_ptable_info
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_gcp_types, ONLY: qs_gcp_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
USE sto_ng, ONLY: get_sto_ng
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_gcp_utils'
INTEGER, DIMENSION(106) :: nshell = (/ &
1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 1-30
4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, & ! 31-60
6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, & ! 61-90
7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7/) ! 91-106
INTEGER, DIMENSION(106) :: nll = (/ &
1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, & ! 1-30
2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 4, 4, 4, 4, & ! 31-60
4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 4, 4, & ! 61-90
4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 0, 0/) ! 91-106
!
! Slater exponents for valence states
! Aleksander Herman
! Empirically adjusted and consistent set of EHT valence orbital parameters for all elements of the periodic table
! Modelling and Simulation in Materials Science and Engineering, 12, 21-32 (2004)
!
! Hydrogen uses 1.2000, not the original 1.0000
!
REAL(KIND=dp), DIMENSION(4, 106) :: sexp = RESHAPE((/ &
1.2000, 0.0000, 0.0000, 0.0000, 1.6469, 0.0000, 0.0000, 0.0000, 0.6534, 0.5305, 0.0000, 0.0000, & ! 1 2 3
1.0365, 0.8994, 0.0000, 0.0000, 1.3990, 1.2685, 0.0000, 0.0000, 1.7210, 1.6105, 0.0000, 0.0000, & ! 4 5 6
2.0348, 1.9398, 0.0000, 0.0000, 2.2399, 2.0477, 0.0000, 0.0000, 2.5644, 2.4022, 0.0000, 0.0000, & ! 7 8 9
2.8812, 2.7421, 0.0000, 0.0000, 0.8675, 0.6148, 0.0000, 0.0000, 1.1935, 0.8809, 0.0000, 0.0000, & ! 10 11 12
1.5143, 1.1660, 0.0000, 0.0000, 1.7580, 1.4337, 0.0000, 0.0000, 1.9860, 1.6755, 0.0000, 0.0000, & ! 13 14 15
2.1362, 1.7721, 0.0000, 0.0000, 2.3617, 2.0176, 0.0000, 0.0000, 2.5796, 2.2501, 0.0000, 0.0000, & ! 16 17 18
0.9362, 0.6914, 0.0000, 0.0000, 1.2112, 0.9329, 0.0000, 0.0000, 1.2870, 0.9828, 2.4341, 0.0000, & ! 19 20 21
1.3416, 1.0104, 2.6439, 0.0000, 1.3570, 0.9947, 2.7809, 0.0000, 1.3804, 0.9784, 2.9775, 0.0000, & ! 22 23 24
1.4761, 1.0641, 3.2208, 0.0000, 1.5465, 1.1114, 3.4537, 0.0000, 1.5650, 1.1001, 3.6023, 0.0000, & ! 25 26 27
1.5532, 1.0594, 3.7017, 0.0000, 1.5791, 1.0527, 3.8962, 0.0000, 1.7778, 1.2448, 0.0000, 0.0000, & ! 28 29 30
2.0675, 1.5073, 0.0000, 0.0000, 2.2702, 1.7680, 0.0000, 0.0000, 2.4546, 1.9819, 0.0000, 0.0000, & ! 31 32 33
2.5680, 2.0548, 0.0000, 0.0000, 2.7523, 2.2652, 0.0000, 0.0000, 2.9299, 2.4617, 0.0000, 0.0000, & ! 34 35 36
1.0963, 0.7990, 0.0000, 0.0000, 1.3664, 1.0415, 0.0000, 0.0000, 1.4613, 1.1100, 2.1576, 0.0000, & ! 37 38 39
1.5393, 1.1647, 2.3831, 0.0000, 1.5926, 1.1738, 2.6256, 0.0000, 1.6579, 1.2186, 2.8241, 0.0000, & ! 40 41 42
1.6930, 1.2490, 2.9340, 0.0000, 1.7347, 1.2514, 3.1524, 0.0000, 1.7671, 1.2623, 3.3113, 0.0000, & ! 43 44 45
1.6261, 1.1221, 3.0858, 0.0000, 1.8184, 1.2719, 3.6171, 0.0000, 1.9900, 1.4596, 0.0000, 0.0000, & ! 46 47 48
2.4649, 1.6848, 0.0000, 0.0000, 2.4041, 1.9128, 0.0000, 0.0000, 2.5492, 2.0781, 0.0000, 0.0000, & ! 49 50 51
2.6576, 2.1718, 0.0000, 0.0000, 2.8080, 2.3390, 0.0000, 0.0000, 2.9595, 2.5074, 0.0000, 0.0000, & ! 52 53 54
1.1993, 0.8918, 0.0000, 0.0000, 1.4519, 1.1397, 0.0000, 0.0000, 1.5331, 1.1979, 2.2743, 4.4161, & ! 55 56 57
1.5379, 1.1930, 2.2912, 4.9478, 1.5162, 1.1834, 2.0558, 4.8982, 1.5322, 1.1923, 2.0718, 5.0744, & ! 58 59 60
1.5486, 1.2018, 2.0863, 5.2466, 1.5653, 1.2118, 2.0999, 5.4145, 1.5762, 1.2152, 2.0980, 5.5679, & ! 61 62 63
1.6703, 1.2874, 2.4862, 5.9888, 1.6186, 1.2460, 2.1383, 5.9040, 1.6358, 1.2570, 2.1472, 6.0598, & ! 64 65 66
1.6536, 1.2687, 2.1566, 6.2155, 1.6723, 1.2813, 2.1668, 6.3703, 1.6898, 1.2928, 2.1731, 6.5208, & ! 67 68 69
1.7063, 1.3030, 2.1754, 6.6686, 1.6647, 1.2167, 2.3795, 0.0000, 1.8411, 1.3822, 2.7702, 0.0000, & ! 70 71 72
1.9554, 1.4857, 3.0193, 0.0000, 2.0190, 1.5296, 3.1936, 0.0000, 2.0447, 1.5276, 3.3237, 0.0000, & ! 73 74 75
2.1361, 1.6102, 3.5241, 0.0000, 2.2167, 1.6814, 3.7077, 0.0000, 2.2646, 1.6759, 3.8996, 0.0000, & ! 76 77 78
2.3185, 1.7126, 4.0525, 0.0000, 2.4306, 1.8672, 0.0000, 0.0000, 2.5779, 1.9899, 0.0000, 0.0000, & ! 79 80 81
2.7241, 2.1837, 0.0000, 0.0000, 2.7869, 2.2146, 0.0000, 0.0000, 2.9312, 2.3830, 0.0000, 0.0000, & ! 82 83 84
3.1160, 2.6200, 0.0000, 0.0000, 3.2053, 2.6866, 0.0000, 0.0000, 1.4160, 1.0598, 0.0000, 0.0000, & ! 85 86 87
1.6336, 1.3011, 0.0000, 0.0000, 1.6540, 1.2890, 2.3740, 3.7960, 1.8381, 1.4726, 2.6584, 4.3613, & ! 88 89 90
1.7770, 1.4120, 2.5710, 4.5540, 1.8246, 1.4588, 2.6496, 4.7702, 1.8451, 1.4739, 2.6940, 4.9412, & ! 91 92 93
1.7983, 1.4366, 2.5123, 4.9882, 1.8011, 1.4317, 2.5170, 5.1301, 1.8408, 1.4418, 2.7349, 5.3476, & ! 94 95 96
1.8464, 1.4697, 2.5922, 5.4596, 1.8647, 1.4838, 2.6205, 5.6140, 1.8890, 1.5050, 2.6590, 5.7740, & ! 97 98 99
1.9070, 1.5190, 2.6850, 5.9220, 1.9240, 1.5320, 2.7090, 6.0690, 1.9400, 1.5440, 2.7300, 6.2130, & ! 100 101 102
2.1300, 1.7200, 2.9900, 0.0000, 1.9200, 1.4500, 2.9700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, & ! 103 104 105
0.0000, 0.0000, 0.0000, 0.0000/), & ! 106
(/4, 106/))
PUBLIC :: qs_gcp_env_set, qs_gcp_init
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param gcp_env ...
!> \param xc_section ...
! **************************************************************************************************
SUBROUTINE qs_gcp_env_set(gcp_env, xc_section)
TYPE(qs_gcp_type), POINTER :: gcp_env
TYPE(section_vals_type), POINTER :: xc_section
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: tmpstringlist
INTEGER :: i_rep, n_rep
LOGICAL :: explicit
REAL(dp), POINTER :: params(:)
TYPE(section_vals_type), POINTER :: gcp_section
CPASSERT(ASSOCIATED(gcp_env))
gcp_section => section_vals_get_subs_vals(xc_section, "GCP_POTENTIAL")
CALL section_vals_get(gcp_section, explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(gcp_section, "VERBOSE", l_val=gcp_env%verbose)
gcp_env%do_gcp = .TRUE.
CALL section_vals_val_get(gcp_section, "PARAMETER_FILE_NAME", &
c_val=gcp_env%parameter_file_name)
CALL section_vals_val_get(gcp_section, "GLOBAL_PARAMETERS", r_vals=params)
gcp_env%sigma = params(1)
gcp_env%alpha = params(2)
gcp_env%beta = params(3)
gcp_env%eta = params(4)
! eamiss definitions
CALL section_vals_val_get(gcp_section, "DELTA_ENERGY", n_rep_val=n_rep)
IF (n_rep > 0) THEN
ALLOCATE (gcp_env%kind_type(n_rep))
ALLOCATE (gcp_env%ea(n_rep))
DO i_rep = 1, n_rep
CALL section_vals_val_get(gcp_section, "DELTA_ENERGY", i_rep_val=i_rep, &
c_vals=tmpstringlist)
READ (tmpstringlist(1), *) gcp_env%kind_type(i_rep)
READ (tmpstringlist(2), *) gcp_env%ea(i_rep)
END DO
END IF
ELSE
gcp_env%do_gcp = .FALSE.
END IF
END SUBROUTINE qs_gcp_env_set
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param gcp_env ...
! **************************************************************************************************
SUBROUTINE qs_gcp_init(qs_env, gcp_env)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_gcp_type), POINTER :: gcp_env
REAL(KIND=dp), PARAMETER :: epsc = 1.e-6_dp
CHARACTER(LEN=10) :: aname
CHARACTER(LEN=2) :: element_symbol
INTEGER :: i, ikind, nbas, nel, nkind, nsto, za
LOGICAL :: at_end
REAL(KIND=dp) :: ea
REAL(KIND=dp), DIMENSION(10) :: al, cl
TYPE(gto_basis_set_type), POINTER :: orb_basis
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_kind_type), POINTER :: qs_kind
IF (gcp_env%do_gcp) THEN
CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, nkind=nkind)
ALLOCATE (gcp_env%gcp_kind(nkind))
DO ikind = 1, nkind
qs_kind => qs_kind_set(ikind)
gcp_env%gcp_kind(ikind)%rcsto = 0.0_dp
CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
CALL get_ptable_info(element_symbol, number=za)
gcp_env%gcp_kind(ikind)%za = za
gcp_env%gcp_kind(ikind)%asto = gcp_env%eta*SUM(sexp(1:4, za))/REAL(nll(za), KIND=dp)
gcp_env%gcp_kind(ikind)%nq = nshell(za)
gcp_env%gcp_kind(ikind)%rcsto = ((nshell(za) - 1)*2.5_dp - LOG(epsc))/gcp_env%gcp_kind(ikind)%asto
! basis
NULLIFY (orb_basis)
CALL get_qs_kind(qs_kind, basis_set=orb_basis, basis_type="ORB")
CALL get_gto_basis_set(gto_basis_set=orb_basis, nsgf=nbas)
nel = SUM(qs_kind%elec_conf)
gcp_env%gcp_kind(ikind)%nbvirt = REAL(nbas, KIND=dp) - 0.5_dp*REAL(nel, KIND=dp)
! STO-nG
nsto = SIZE(gcp_env%gcp_kind(ikind)%al)
CALL get_sto_ng(gcp_env%gcp_kind(ikind)%asto, nsto, nshell(za), 0, al, cl)
DO i = 1, nsto
gcp_env%gcp_kind(ikind)%al(i) = al(i)
gcp_env%gcp_kind(ikind)%cl(i) = cl(i)*(2._dp*al(i)/pi)**0.75_dp
END DO
END DO
! eamiss from data file
IF (gcp_env%parameter_file_name /= "---") THEN
BLOCK
TYPE(cp_parser_type) :: parser
CALL get_qs_env(qs_env, para_env=para_env)
DO ikind = 1, nkind
qs_kind => qs_kind_set(ikind)
CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
CALL get_ptable_info(element_symbol, number=za)
!
CALL parser_create(parser, gcp_env%parameter_file_name, para_env=para_env)
ea = 0.0_dp
DO
at_end = .FALSE.
CALL parser_get_next_line(parser, 1, at_end)
IF (at_end) EXIT
CALL parser_get_object(parser, aname)
IF (TRIM(aname) == element_symbol) THEN
CALL parser_get_object(parser, ea)
EXIT
END IF
END DO
CALL parser_release(parser)
gcp_env%gcp_kind(ikind)%eamiss = ea
END DO
END BLOCK
END IF
!
! eamiss from input
IF (ASSOCIATED(gcp_env%kind_type)) THEN
DO i = 1, SIZE(gcp_env%kind_type)
IF (TRIM(gcp_env%kind_type(i)) == "XX") CYCLE
element_symbol = TRIM(gcp_env%kind_type(i))
CALL get_ptable_info(element_symbol, number=za)
ea = gcp_env%ea(i)
DO ikind = 1, nkind
IF (za == gcp_env%gcp_kind(ikind)%za) THEN
gcp_env%gcp_kind(ikind)%eamiss = ea
END IF
END DO
END DO
END IF
END IF
END SUBROUTINE qs_gcp_init
! **************************************************************************************************
END MODULE qs_gcp_utils