Skip to content

Commit

Permalink
Response properties and Harris functionals (#706)
Browse files Browse the repository at this point in the history 
* Energy Correction moved to DFT section, new regtests

Towards Harris Functional Forces

Harris force: CPKS equations

Harris Forces Debug Code

Harris functional + external field and dipole

Harris forces: refactoring, CPKS solver

* Response: HFX and ADMM-HFX

Linear response: HFX and ADMM

* Debug Linres regtest adjustments

* Refactoring of hfx_derivatives: from mp2 specific to response

* Harris: HFX+ADMM ground state (1. part)

Harris forces for ADMM (not debugged)

* Harris functional using linear scaling methods

* Harris: solver and MAO
  • Loading branch information
@juerghutter
juerghutter committed Jan 6, 2020
1 parent 63f2e15 commit 8a724e3
Show file tree
Hide file tree
Showing 63 changed files with 6,201 additions and 1,536 deletions.
8 changes: 8 additions & 0 deletions data/BASIS_SET
View file
Original file line number Diff line number Diff line change
Expand Up @@ -3288,6 +3288,14 @@ C DZVP-GTH-BLYP
3 2 2 1 1
0.6000000000 1.0000000000
#
N DZV-GTH-BLYP
1
2 0 1 4 2 2
6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000
1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000
0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000
0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000
#
N DZVP-GTH-BLYP
2
2 0 1 4 2 2
Expand Down
377 changes: 377 additions & 0 deletions src/ec_efield_local.F
View file

Large diffs are not rendered by default.

172 changes: 172 additions & 0 deletions src/ec_env_types.F
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,172 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief Types needed for a for a Energy Correction
!> \par History
!> 2019.09 created
!> \author JGH
! **************************************************************************************************
MODULE ec_env_types
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_types, ONLY: cp_fm_p_type,&
cp_fm_release
USE dbcsr_api, ONLY: dbcsr_p_type
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: dp
USE pw_types, ONLY: pw_p_type,&
pw_release
USE qs_dispersion_types, ONLY: qs_dispersion_release,&
qs_dispersion_type
USE qs_force_types, ONLY: deallocate_qs_force,&
qs_force_type
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
release_neighbor_list_sets
USE qs_p_env_types, ONLY: p_env_release,&
qs_p_env_type
USE qs_period_efield_types, ONLY: efield_berry_release,&
efield_berry_type
USE task_list_types, ONLY: deallocate_task_list,&
task_list_type
#include "./base/base_uses.f90"

IMPLICIT NONE

PRIVATE

CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_env_types'

PUBLIC :: energy_correction_type, ec_env_release

! *****************************************************************************
!> \brief Contains information on the energy correction functional for KG
!> \par History
!> 03.2014 created
!> \author JGH
! *****************************************************************************
TYPE energy_correction_type
CHARACTER(len=20) :: ec_name
INTEGER :: energy_functional
INTEGER :: ks_solver
INTEGER :: factorization
REAL(KIND=dp) :: eps_default
LOGICAL :: should_update
! basis set
CHARACTER(len=20) :: basis
LOGICAL :: mao
INTEGER :: mao_max_iter
REAL(KIND=dp) :: mao_eps_grad
! energy components
REAL(KIND=dp) :: etotal
REAL(KIND=dp) :: eband, exc, ehartree, vhxc
REAL(KIND=dp) :: edispersion, efield_nuclear
! forces
TYPE(qs_force_type), DIMENSION(:), POINTER :: force => Null()
! full neighbor lists and corresponding task list
TYPE(neighbor_list_set_p_type), &
DIMENSION(:), POINTER :: sab_orb, sac_ppl, sap_ppnl
TYPE(task_list_type), POINTER :: task_list
! the XC function to be used for the correction, dispersion info
TYPE(section_vals_type), POINTER :: xc_section
TYPE(qs_dispersion_type), POINTER :: dispersion_env
! matrices in complete basis
! KS: Kohn-Sham; H: Core; S: overlap; T: kinetic energy;
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_t
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_w
! reduce basis
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef
! CP equations
TYPE(qs_p_env_type), POINTER :: p_env
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: cpmos
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz
! potentials from input density
TYPE(pw_p_type), POINTER :: vh_rspace
TYPE(pw_p_type), DIMENSION(:), POINTER :: vxc_rspace, vtau_rspace
! efield
TYPE(efield_berry_type), POINTER :: efield => NULL()
END TYPE energy_correction_type

CONTAINS

! **************************************************************************************************
!> \brief ...
!> \param ec_env ...
! **************************************************************************************************
SUBROUTINE ec_env_release(ec_env)
TYPE(energy_correction_type), POINTER :: ec_env

CHARACTER(LEN=*), PARAMETER :: routineN = 'ec_env_release', routineP = moduleN//':'//routineN

INTEGER :: handle, iab

CALL timeset(routineN, handle)

IF (ASSOCIATED(ec_env)) THEN
! neighbor lists
CALL release_neighbor_list_sets(ec_env%sab_orb)
CALL release_neighbor_list_sets(ec_env%sac_ppl)
CALL release_neighbor_list_sets(ec_env%sap_ppnl)
! forces
IF (ASSOCIATED(ec_env%force)) CALL deallocate_qs_force(ec_env%force)
! operator matrices
IF (ASSOCIATED(ec_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_ks)
IF (ASSOCIATED(ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_h)
IF (ASSOCIATED(ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_s)
IF (ASSOCIATED(ec_env%matrix_t)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_t)
IF (ASSOCIATED(ec_env%matrix_p)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_p)
IF (ASSOCIATED(ec_env%matrix_w)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_w)
IF (ASSOCIATED(ec_env%task_list)) THEN
CALL deallocate_task_list(ec_env%task_list)
END IF
! reduced basis
IF (ASSOCIATED(ec_env%mao_coef)) CALL dbcsr_deallocate_matrix_set(ec_env%mao_coef)
! dispersion environment
IF (ASSOCIATED(ec_env%dispersion_env)) THEN
CALL qs_dispersion_release(ec_env%dispersion_env)
END IF
! CP env
IF (ASSOCIATED(ec_env%cpmos)) THEN
DO iab = 1, SIZE(ec_env%cpmos)
CALL cp_fm_release(ec_env%cpmos(iab)%matrix)
END DO
DEALLOCATE (ec_env%cpmos)
NULLIFY (ec_env%cpmos)
END IF
IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)
IF (ASSOCIATED(ec_env%p_env)) THEN
CALL p_env_release(ec_env%p_env)
END IF
! potential
IF (ASSOCIATED(ec_env%vh_rspace)) THEN
CALL pw_release(ec_env%vh_rspace%pw)
DEALLOCATE (ec_env%vh_rspace)
END IF
IF (ASSOCIATED(ec_env%vxc_rspace)) THEN
DO iab = 1, SIZE(ec_env%vxc_rspace)
CALL pw_release(ec_env%vxc_rspace(iab)%pw)
END DO
DEALLOCATE (ec_env%vxc_rspace)
END IF
IF (ASSOCIATED(ec_env%vtau_rspace)) THEN
DO iab = 1, SIZE(ec_env%vtau_rspace)
CALL pw_release(ec_env%vtau_rspace(iab)%pw)
END DO
DEALLOCATE (ec_env%vtau_rspace)
END IF
CALL efield_berry_release(ec_env%efield)

DEALLOCATE (ec_env)

END IF

CALL timestop(handle)

END SUBROUTINE ec_env_release

END MODULE ec_env_types

0 comments on commit 8a724e3

Please sign in to comment.