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Add non local commutator term for the application of periodic delta p…
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…ulse
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@mattiatj @dev-zero
mattiatj authored and dev-zero committed Feb 24, 2020
1 parent 2c756f6 commit c212c32
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Showing 2 changed files with 59 additions and 10 deletions.
62 changes: 52 additions & 10 deletions src/emd/rt_delta_pulse.F
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Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,7 @@

MODULE rt_delta_pulse
USE cell_types, ONLY: cell_type
USE commutator_rpnl, ONLY: build_com_mom_nl
USE cp_cfm_basic_linalg, ONLY: cp_cfm_column_scale,&
cp_cfm_gemm
USE cp_cfm_diag, ONLY: cp_cfm_heevd
Expand All @@ -17,9 +18,12 @@ MODULE rt_delta_pulse
cp_cfm_to_cfm,&
cp_cfm_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
cp_dbcsr_sm_fm_multiply
cp_dbcsr_sm_fm_multiply,&
dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
cp_fm_upper_to_full
USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,&
Expand All @@ -38,18 +42,20 @@ MODULE rt_delta_pulse
cp_fm_to_fm,&
cp_fm_type
USE cp_gemm_interface, ONLY: cp_gemm
USE dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_deallocate_matrix,&
dbcsr_filter,&
dbcsr_p_type,&
dbcsr_type
USE dbcsr_api, ONLY: &
dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, dbcsr_init_p, &
dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
USE input_section_types, ONLY: section_get_lval,&
section_vals_type
USE kinds, ONLY: dp
USE mathconstants, ONLY: twopi
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: qs_kind_type
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_p_type
USE qs_moments, ONLY: build_berry_moment_matrix
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
USE rt_propagation_types, ONLY: get_rtp,&
rt_prop_type
#include "../base/base_uses.f90"
Expand Down Expand Up @@ -85,7 +91,8 @@ SUBROUTINE apply_delta_pulse_periodic(qs_env, mos_old, mos_new)
ncol_local, nmo, nrow_global, &
nrow_local, nvirt
INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
REAL(KIND=dp) :: factor
LOGICAL :: com_nl
REAL(KIND=dp) :: eps_ppnl, factor
REAL(KIND=dp), DIMENSION(3) :: kvec
REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
REAL(KIND=dp), DIMENSION(:, :), POINTER :: local_data
Expand All @@ -95,23 +102,29 @@ SUBROUTINE apply_delta_pulse_periodic(qs_env, mos_old, mos_new)
TYPE(cp_fm_type), POINTER :: eigenvectors, mat_ks, mat_tmp, momentum, &
oo_1, oo_2, S_chol, S_inv_fm, tmpS, &
virtuals
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_rv, matrix_s
TYPE(dbcsr_type), POINTER :: S_inv
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_all, sap_ppnl
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(rt_prop_type), POINTER :: rtp
TYPE(section_vals_type), POINTER :: input

NULLIFY (dft_control)
CALL timeset(routineN, handle)

NULLIFY (cell, mos, rtp, matrix_s, matrix_ks, input, dft_control)
! we need the overlap and ks matrix for a full diagionalization
CALL get_qs_env(qs_env, &
cell=cell, &
mos=mos, &
rtp=rtp, &
matrix_s=matrix_s, &
matrix_ks=matrix_ks, &
dft_control=dft_control)
dft_control=dft_control, &
input=input)
com_nl = section_get_lval(section_vals=input, keyword_name="DFT%REAL_TIME_PROPAGATION%COM_NL")
CALL get_rtp(rtp=rtp, S_inv=S_inv)
CALL cp_fm_create(S_chol, matrix_struct=rtp%ao_ao_fmstruct, name="S_chol")
CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="S_inv_fm")
Expand All @@ -125,6 +138,27 @@ SUBROUTINE apply_delta_pulse_periodic(qs_env, mos_old, mos_new)
CALL cp_fm_create(mat_ks, matrix_struct=S_inv_fm%matrix_struct, name="mat_ks")
CALL cp_fm_create(eigenvectors, matrix_struct=S_inv_fm%matrix_struct, name="eigenvectors")

! calculate non-local commutator
IF (com_nl) THEN
NULLIFY (qs_kind_set, sab_all, sap_ppnl)
CALL get_qs_env(qs_env, &
sap_ppnl=sap_ppnl, &
sab_all=sab_all, &
qs_kind_set=qs_kind_set)
eps_ppnl = dft_control%qs_control%eps_ppnl

NULLIFY (matrix_rv)
CALL dbcsr_allocate_matrix_set(matrix_rv, 3)
DO idir = 1, 3
CALL dbcsr_init_p(matrix_rv(idir)%matrix)
CALL dbcsr_create(matrix_rv(idir)%matrix, template=matrix_s(1)%matrix, &
matrix_type=dbcsr_type_no_symmetry)
CALL cp_dbcsr_alloc_block_from_nbl(matrix_rv(idir)%matrix, sab_all)
CALL dbcsr_set(matrix_rv(idir)%matrix, 0._dp)
ENDDO
CALL build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, matrix_rv=matrix_rv)
ENDIF

DO ispin = 1, SIZE(matrix_ks)
ALLOCATE (eigenvalues(nrow_global))
CALL cp_fm_create(mat_tmp, matrix_struct=S_inv_fm%matrix_struct, name="mat_tmp")
Expand Down Expand Up @@ -166,6 +200,12 @@ SUBROUTINE apply_delta_pulse_periodic(qs_env, mos_old, mos_new)
CALL cp_dbcsr_sm_fm_multiply(matrix_s(idir + 1)%matrix, mos_old(2*ispin - 1)%matrix, &
mos_old(2*ispin)%matrix, ncol=nmo)
CALL cp_fm_scale_and_add(1.0_dp, mos_new(2*ispin - 1)%matrix, factor, mos_old(2*ispin)%matrix)
IF (com_nl) THEN
CALL cp_fm_set_all(mos_old(2*ispin)%matrix, 0.0_dp)
CALL cp_dbcsr_sm_fm_multiply(matrix_rv(idir)%matrix, mos_old(2*ispin - 1)%matrix, &
mos_old(2*ispin)%matrix, ncol=nmo)
CALL cp_fm_scale_and_add(1.0_dp, mos_new(2*ispin - 1)%matrix, factor, mos_old(2*ispin)%matrix)
ENDIF
ENDIF
ENDDO

Expand Down Expand Up @@ -252,6 +292,8 @@ SUBROUTINE apply_delta_pulse_periodic(qs_env, mos_old, mos_new)
CALL cp_fm_release(mat_ks)
CALL cp_fm_release(eigenvectors)

IF (com_nl) CALL dbcsr_deallocate_matrix_set(matrix_rv)

!***************************************************************
!remove later
CALL cp_fm_release(S_inv_fm)
Expand Down
7 changes: 7 additions & 0 deletions src/input_cp2k_dft.F
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Original file line number Diff line number Diff line change
Expand Up @@ -8734,6 +8734,13 @@ SUBROUTINE create_rtp_section(section)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
description="Include non local commutator for periodic delta pulse.", &
usage="COM_NL", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
" for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
Expand Down

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