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hfx_get_pmax_val.fypp
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hfx_get_pmax_val.fypp
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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 This routine calculates the maximum density matrix element, when
!> screening on an initial density matrix is applied. Due to symmetry of
!> the ERI's, there are always 4 matrix elements to be considered.
!> CASE 0-15 belong to an energy calculation (linear screening)
!> CASE 16-31 belong to a force calculation (square screening)
!> \param ptr_p_1 Pointers to atomic density matrices
!> \param ptr_p_2 Pointers to atomic density matrices
!> \param ptr_p_3 Pointers to atomic density matrices
!> \param ptr_p_4 Pointers to atomic density matrices
!> \param iset Current set
!> \param jset Current set
!> \param kset Current set
!> \param lset Current set
!> \param pmax_val value to be calculated
!> \param swap_id Defines how the matrices are accessed
!> \par History
!> 06.2009 created [Manuel Guidon]
!> \author Manuel Guidon
! **************************************************************************************************
PURE SUBROUTINE get_pmax_val(ptr_p_1, ptr_p_2, ptr_p_3, ptr_p_4, iset, jset, kset, lset, pmax_val, swap_id)
REAL(dp), DIMENSION(:, :), POINTER :: ptr_p_1, ptr_p_2, ptr_p_3, ptr_p_4
INTEGER, INTENT(IN) :: iset, jset, kset, lset
REAL(dp), INTENT(OUT) :: pmax_val
INTEGER, INTENT(IN) :: swap_id
REAL(dp) :: pmax_1, pmax_2, pmax_3, pmax_4
SELECT CASE (swap_id)
CASE (0)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (1)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (2)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (3)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (4)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (5)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (6)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (7)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (8)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (9)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (10)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (11)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (12)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (13)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (14)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (15)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1, pmax_2, pmax_3, pmax_4)
CASE (16)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (17)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (18)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (19)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (20)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (21)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (22)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (23)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(kset, jset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (24)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (25)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (26)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (27)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(lset, iset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (28)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (29)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(lset, jset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (30)
pmax_1 = ptr_p_1(kset, iset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
CASE (31)
pmax_1 = ptr_p_1(iset, kset)
pmax_2 = ptr_p_2(jset, lset)
pmax_3 = ptr_p_3(iset, lset)
pmax_4 = ptr_p_4(jset, kset)
pmax_val = MAX(pmax_1 + pmax_2, pmax_3 + pmax_4)
END SELECT
END SUBROUTINE get_pmax_val