mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
Mixed CDFT: Add recursive block diagonalization
svn-origin-rev: 18232
This commit is contained in:
Holmberg Nico
parent
4031ec9b8d
commit
368684fa46
5 changed files with 626 additions and 273 deletions
|
|
@ -615,6 +615,17 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, "RECURSIVE_DIAGONALIZATION", &
|
||||
description="Perform block diagonalization recursively until only two blocks remain. "// &
|
||||
"For example, if the elements of a 8x8 matrix are first collected into 4 four blocks "// &
|
||||
"(using keyword BLOCK), this keyword will block diagonalize the resulting 4x4 matrix "// &
|
||||
"yielding a 2x2 matrix. In this example, the new blocks would be assembled from the "// &
|
||||
" first and last 2 blocks of the previous matrix.", &
|
||||
usage="RECURSIVE_DIAGONALIZATION TRUE", type_of_var=logical_t, &
|
||||
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
END SUBROUTINE create_mixed_cdft_block_section
|
||||
|
||||
END MODULE input_cp2k_mixed
|
||||
|
|
|
|||
|
|
@ -85,14 +85,11 @@ MODULE mixed_cdft_methods
|
|||
mixed_cdft_type,&
|
||||
mixed_cdft_type_create,&
|
||||
mixed_cdft_work_type_release
|
||||
USE mixed_cdft_utils, ONLY: hfun_zero,&
|
||||
map_permutation_to_states,&
|
||||
mixed_cdft_init_structures,&
|
||||
mixed_cdft_parse_settings,&
|
||||
mixed_cdft_print_couplings,&
|
||||
mixed_cdft_redistribute_arrays,&
|
||||
mixed_cdft_release_work,&
|
||||
mixed_cdft_transfer_settings
|
||||
USE mixed_cdft_utils, ONLY: &
|
||||
hfun_zero, map_permutation_to_states, mixed_cdft_assemble_block_diag, &
|
||||
mixed_cdft_diagonalize_blocks, mixed_cdft_get_blocks, mixed_cdft_init_structures, &
|
||||
mixed_cdft_parse_settings, mixed_cdft_print_couplings, mixed_cdft_read_block_diag, &
|
||||
mixed_cdft_redistribute_arrays, mixed_cdft_release_work, mixed_cdft_transfer_settings
|
||||
USE mixed_environment_types, ONLY: get_mixed_env,&
|
||||
mixed_environment_type,&
|
||||
set_mixed_env
|
||||
|
|
@ -1785,6 +1782,8 @@ CONTAINS
|
|||
!> \param force_env the force_env that holds the CDFT states
|
||||
!> \par History
|
||||
!> 11.17 created [Nico Holmberg]
|
||||
!> 01.18 added recursive diagonalization
|
||||
!> split to subroutines [Nico Holmberg]
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE mixed_cdft_block_diag(force_env)
|
||||
TYPE(force_env_type), POINTER :: force_env
|
||||
|
|
@ -1792,24 +1791,15 @@ CONTAINS
|
|||
CHARACTER(len=*), PARAMETER :: routineN = 'mixed_cdft_block_diag', &
|
||||
routineP = moduleN//':'//routineN
|
||||
|
||||
CHARACTER(LEN=20) :: ilabel, jlabel
|
||||
CHARACTER(LEN=3) :: tmp
|
||||
INTEGER :: handle, i, icol, info, iounit, &
|
||||
ipermutation, irow, j, k, l, nblk, &
|
||||
nforce_eval, npermutations, &
|
||||
work_array_size
|
||||
INTEGER, DIMENSION(:), POINTER :: tmplist
|
||||
LOGICAL :: explicit, has_duplicates, ignore_excited
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: work
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: H_mat, H_mat_copy, H_offdiag, S_mat, &
|
||||
S_mat_copy, S_offdiag
|
||||
INTEGER :: handle, i, iounit, irecursion, j, n, &
|
||||
nblk, nforce_eval, nrecursion
|
||||
LOGICAL :: ignore_excited
|
||||
TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
|
||||
TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eigenvalues
|
||||
TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: H_block, S_block
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(mixed_cdft_type), POINTER :: mixed_cdft
|
||||
TYPE(section_vals_type), POINTER :: block_section, force_env_section, &
|
||||
print_section
|
||||
TYPE(section_vals_type), POINTER :: force_env_section, print_section
|
||||
|
||||
EXTERNAL :: dsygv
|
||||
|
||||
|
|
@ -1823,269 +1813,75 @@ CONTAINS
|
|||
|
||||
logger => cp_get_default_logger()
|
||||
CALL timeset(routineN, handle)
|
||||
CALL force_env_get(force_env=force_env, &
|
||||
force_env_section=force_env_section)
|
||||
print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
|
||||
iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
|
||||
block_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%BLOCK_DIAGONALIZE")
|
||||
CALL section_vals_get(block_section, explicit=explicit)
|
||||
IF (.NOT. explicit) &
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Block diagonalization of CDFT Hamiltonian was requested, but the "// &
|
||||
"corresponding input section is missing!")
|
||||
|
||||
CPASSERT(ALLOCATED(mixed_cdft%results%S))
|
||||
CPASSERT(ALLOCATED(mixed_cdft%results%H))
|
||||
nforce_eval = SIZE(mixed_cdft%results%S, 1)
|
||||
|
||||
CALL force_env_get(force_env=force_env, &
|
||||
force_env_section=force_env_section)
|
||||
print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
|
||||
iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
|
||||
! Read block definitions from input
|
||||
CALL section_vals_val_get(block_section, "BLOCK", n_rep_val=nblk)
|
||||
ALLOCATE (blocks(nblk))
|
||||
DO i = 1, nblk
|
||||
NULLIFY (blocks(i)%array)
|
||||
CALL section_vals_val_get(block_section, "BLOCK", i_rep_val=i, i_vals=tmplist)
|
||||
IF (SIZE(tmplist) < 1) &
|
||||
CPABORT("Each BLOCK must contain at least 1 state.")
|
||||
ALLOCATE (blocks(i)%array(SIZE(tmplist)))
|
||||
blocks(i)%array(:) = tmplist(:)
|
||||
END DO
|
||||
CALL section_vals_val_get(block_section, "IGNORE_EXCITED", l_val=ignore_excited)
|
||||
! Check that the requested states exist
|
||||
DO i = 1, nblk
|
||||
DO j = 1, SIZE(blocks(i)%array)
|
||||
IF (blocks(i)%array(j) < 1 .OR. blocks(i)%array(j) > nforce_eval) &
|
||||
CPABORT("Requested state does not exist.")
|
||||
END DO
|
||||
END DO
|
||||
! Check for duplicates
|
||||
has_duplicates = .FALSE.
|
||||
DO i = 1, nblk
|
||||
! Within same block
|
||||
DO j = 1, SIZE(blocks(i)%array)
|
||||
DO k = j+1, SIZE(blocks(i)%array)
|
||||
IF (blocks(i)%array(j) == blocks(i)%array(k)) has_duplicates = .TRUE.
|
||||
CALL mixed_cdft_read_block_diag(force_env, blocks, ignore_excited, nrecursion)
|
||||
nblk = SIZE(blocks)
|
||||
! Start block diagonalization
|
||||
DO irecursion = 1, nrecursion
|
||||
! Print block definitions
|
||||
IF (iounit > 0 .AND. irecursion == 1) THEN
|
||||
WRITE (iounit, '(/,T3,A)') '-------------------------- CDFT BLOCK DIAGONALIZATION ------------------------'
|
||||
WRITE (iounit, '(T3,A)') 'Block diagonalizing the mixed CDFT Hamiltonian'
|
||||
WRITE (iounit, '(T3,A,I3)') 'Number of blocks:', nblk
|
||||
WRITE (iounit, '(T3,A,L3)') 'Ignoring excited states within blocks:', ignore_excited
|
||||
WRITE (iounit, '(/,T3,A)') 'List of CDFT states for each block'
|
||||
DO i = 1, nblk
|
||||
WRITE (iounit, '(T6,A,I3,A,6I3)') 'Block', i, ':', (blocks(i)%array(j), j=1, SIZE(blocks(i)%array))
|
||||
END DO
|
||||
END DO
|
||||
! Within different blocks
|
||||
DO j = i+1, nblk
|
||||
DO k = 1, SIZE(blocks(i)%array)
|
||||
DO l = 1, SIZE(blocks(j)%array)
|
||||
IF (blocks(i)%array(k) == blocks(j)%array(l)) has_duplicates = .TRUE.
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
IF (has_duplicates) CPABORT("Duplicate states are not allowed.")
|
||||
! Print block definitions
|
||||
IF (iounit > 0) THEN
|
||||
WRITE (iounit, '(/,T3,A)') '-------------------------- CDFT BLOCK DIAGONALIZATION ------------------------'
|
||||
WRITE (iounit, '(T3,A)') 'Block diagonalizing the mixed CDFT Hamiltonian'
|
||||
WRITE (iounit, '(T3,A,I3)') 'Number of blocks:', nblk
|
||||
WRITE (iounit, '(T3,A,L3)') 'Ignoring excited states within blocks:', ignore_excited
|
||||
WRITE (iounit, '(/,T3,A)') 'List of CDFT states for each block'
|
||||
DO i = 1, nblk
|
||||
WRITE (iounit, '(T6,A,I3,A,6I3)') 'Block', i, ':', (blocks(i)%array(j), j=1, SIZE(blocks(i)%array))
|
||||
END DO
|
||||
END IF
|
||||
! Get the Hamiltonian and overlap matrices of each block
|
||||
ALLOCATE (H_block(nblk), S_block(nblk))
|
||||
DO i = 1, nblk
|
||||
NULLIFY (H_block(i)%array)
|
||||
NULLIFY (S_block(i)%array)
|
||||
ALLOCATE (H_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
ALLOCATE (S_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
icol = 0
|
||||
DO j = 1, SIZE(blocks(i)%array)
|
||||
irow = 0
|
||||
icol = icol+1
|
||||
DO k = 1, SIZE(blocks(i)%array)
|
||||
irow = irow+1
|
||||
H_block(i)%array(irow, icol) = mixed_cdft%results%H(blocks(i)%array(k), blocks(i)%array(j))
|
||||
S_block(i)%array(irow, icol) = mixed_cdft%results%S(blocks(i)%array(k), blocks(i)%array(j))
|
||||
END DO
|
||||
END DO
|
||||
! Check that none of the interaction energies is repulsive
|
||||
IF (ANY(H_block(i)%array .GE. 0.0_dp)) &
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"At least one of the interaction energies within block "//TRIM(ADJUSTL(cp_to_string(i)))// &
|
||||
" is repulsive.")
|
||||
END DO
|
||||
! Diagonalize blocks
|
||||
ALLOCATE (eigenvalues(nblk))
|
||||
DO i = 1, nblk
|
||||
NULLIFY (eigenvalues(i)%array)
|
||||
ALLOCATE (eigenvalues(i)%array(SIZE(blocks(i)%array)))
|
||||
eigenvalues(i)%array = 0.0_dp
|
||||
! Workspace query
|
||||
ALLOCATE (work(1))
|
||||
info = 0
|
||||
ALLOCATE (H_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
ALLOCATE (S_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
H_mat_copy(:, :) = H_block(i)%array(:, :) ! Need explicit copies because dsygv destroys original values
|
||||
S_mat_copy(:, :) = S_block(i)%array(:, :)
|
||||
CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), H_mat_copy, SIZE(blocks(i)%array), &
|
||||
S_mat_copy, SIZE(blocks(i)%array), eigenvalues(i)%array, work, -1, info)
|
||||
work_array_size = NINT(work(1))
|
||||
DEALLOCATE (H_mat_copy, S_mat_copy)
|
||||
! Allocate work array
|
||||
DEALLOCATE (work)
|
||||
ALLOCATE (work(work_array_size))
|
||||
work = 0.0_dp
|
||||
! Solve Hc = eSc
|
||||
info = 0
|
||||
CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), H_block(i)%array, SIZE(blocks(i)%array), &
|
||||
S_block(i)%array, SIZE(blocks(i)%array), eigenvalues(i)%array, work, work_array_size, info)
|
||||
IF (info /= 0) THEN
|
||||
IF (info > nforce_eval) THEN
|
||||
CPABORT("Matrix S is not positive definite")
|
||||
ELSE
|
||||
CPABORT("Diagonalization of H matrix failed.")
|
||||
END IF
|
||||
END IF
|
||||
DEALLOCATE (work)
|
||||
END DO
|
||||
! Assemble the block diagonalized matrices
|
||||
IF (ignore_excited) THEN
|
||||
ALLOCATE (H_mat(nblk, nblk), S_mat(nblk, nblk))
|
||||
ELSE
|
||||
ALLOCATE (H_mat(nforce_eval, nforce_eval), S_mat(nforce_eval, nforce_eval))
|
||||
END IF
|
||||
! The diagonal contains the eigenvalues of each block
|
||||
IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Eigenvalues of the block diagonalized states"
|
||||
H_mat(:, :) = 0.0_dp
|
||||
S_mat(:, :) = 0.0_dp
|
||||
k = 1
|
||||
DO i = 1, nblk
|
||||
IF (iounit > 0) WRITE (iounit, '(T6,A,I3)') "Block", i
|
||||
DO j = 1, SIZE(eigenvalues(i)%array)
|
||||
H_mat(k, k) = eigenvalues(i)%array(j)
|
||||
S_mat(k, k) = 1.0_dp
|
||||
k = k+1
|
||||
! Recursive diagonalization: update counters and references
|
||||
IF (irecursion > 1) THEN
|
||||
nblk = nblk/2
|
||||
ALLOCATE (blocks(nblk))
|
||||
j = 1
|
||||
DO i = 1, nblk
|
||||
NULLIFY (blocks(i)%array)
|
||||
ALLOCATE (blocks(i)%array(2))
|
||||
blocks(i)%array = (/j, j+1/)
|
||||
j = j+2
|
||||
END DO
|
||||
! Print info
|
||||
IF (iounit > 0) THEN
|
||||
IF (j == 1) THEN
|
||||
WRITE (iounit, '(T9,A,T58,(3X,F20.14))') 'Ground state energy:', eigenvalues(i)%array(j)
|
||||
ELSE
|
||||
WRITE (iounit, '(T9,A,I2,A,T58,(3X,F20.14))') &
|
||||
'Excited state (', j-1, ' ) energy:', eigenvalues(i)%array(j)
|
||||
END IF
|
||||
WRITE (iounit, '(/, T3,A)') 'Recursive block diagonalization of the mixed CDFT Hamiltonian'
|
||||
WRITE (iounit, '(T6,A)') 'Block diagonalization is continued until only two matrix blocks remain.'
|
||||
WRITE (iounit, '(T6,A)') 'The new blocks are formed by collecting pairs of blocks from the previous'
|
||||
WRITE (iounit, '(T6,A)') 'block diagonalized matrix in ascending order.'
|
||||
WRITE (iounit, '(/,T3,A,I3,A,I3)') 'Recursion step:', irecursion-1, ' of ', nrecursion-1
|
||||
WRITE (iounit, '(/,T3,A)') 'List of old block indices for each new block'
|
||||
DO i = 1, nblk
|
||||
WRITE (iounit, '(T6,A,I3,A,6I3)') 'Block', i, ':', (blocks(i)%array(j), j=1, SIZE(blocks(i)%array))
|
||||
END DO
|
||||
END IF
|
||||
IF (ignore_excited .AND. j == 1) EXIT
|
||||
END DO
|
||||
END DO
|
||||
! Transform the off-diagonal blocks using the eigenvectors of each block
|
||||
npermutations = nblk*(nblk-1)/2
|
||||
IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Interactions between block diagonalized states"
|
||||
DO ipermutation = 1, npermutations
|
||||
CALL map_permutation_to_states(nblk, ipermutation, i, j)
|
||||
! Get the untransformed off-diagonal block
|
||||
ALLOCATE (H_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
|
||||
ALLOCATE (S_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
|
||||
icol = 0
|
||||
DO k = 1, SIZE(blocks(j)%array)
|
||||
irow = 0
|
||||
icol = icol+1
|
||||
DO l = 1, SIZE(blocks(i)%array)
|
||||
irow = irow+1
|
||||
H_offdiag(irow, icol) = mixed_cdft%results%H(blocks(i)%array(l), blocks(j)%array(k))
|
||||
S_offdiag(irow, icol) = mixed_cdft%results%S(blocks(i)%array(l), blocks(j)%array(k))
|
||||
END DO
|
||||
END DO
|
||||
! Check that none of the interaction energies is repulsive
|
||||
IF (ANY(H_offdiag .GE. 0.0_dp)) &
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"At least one of the interaction energies between blocks "//TRIM(ADJUSTL(cp_to_string(i)))// &
|
||||
" and "//TRIM(ADJUSTL(cp_to_string(j)))//" is repulsive.")
|
||||
! Now transform: C_i^T * H * C_j
|
||||
H_offdiag(:, :) = MATMUL(H_offdiag, H_block(j)%array)
|
||||
H_offdiag(:, :) = MATMUL(TRANSPOSE(H_block(i)%array), H_offdiag)
|
||||
S_offdiag(:, :) = MATMUL(S_offdiag, H_block(j)%array)
|
||||
S_offdiag(:, :) = MATMUL(TRANSPOSE(H_block(i)%array), S_offdiag)
|
||||
! Make sure the transformation preserves the sign of elements in the S and H matrices
|
||||
! The S/H matrices contain only positive/negative values so that any sign flipping occurs in the
|
||||
! same elements in both matrices
|
||||
! Check for sign flipping using the S matrix
|
||||
IF (ANY(S_offdiag .LT. 0.0_dp)) THEN
|
||||
DO l = 1, SIZE(S_offdiag, 2)
|
||||
DO k = 1, SIZE(S_offdiag, 1)
|
||||
IF (S_offdiag(k, l) .LT. 0.0_dp) THEN
|
||||
S_offdiag(k, l) = -1.0_dp*S_offdiag(k, l)
|
||||
H_offdiag(k, l) = -1.0_dp*H_offdiag(k, l)
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
! Get the Hamiltonian and overlap matrices of each block
|
||||
CALL mixed_cdft_get_blocks(mixed_cdft, blocks, H_block, S_block)
|
||||
! Diagonalize blocks
|
||||
CALL mixed_cdft_diagonalize_blocks(blocks, H_block, S_block, eigenvalues)
|
||||
! Assemble the block diagonalized matrices
|
||||
IF (ignore_excited) THEN
|
||||
H_mat(i, j) = H_offdiag(1, 1)
|
||||
H_mat(j, i) = H_mat(i, j)
|
||||
S_mat(i, j) = S_offdiag(1, 1)
|
||||
S_mat(j, i) = S_mat(i, j)
|
||||
n = nblk
|
||||
ELSE
|
||||
irow = 1
|
||||
icol = 1
|
||||
DO k = 1, i-1
|
||||
irow = irow+SIZE(blocks(k)%array)
|
||||
END DO
|
||||
DO k = 1, j-1
|
||||
icol = icol+SIZE(blocks(k)%array)
|
||||
END DO
|
||||
H_mat(irow:irow+SIZE(H_offdiag, 1)-1, icol:icol+SIZE(H_offdiag, 2)-1) = H_offdiag(:, :)
|
||||
H_mat(icol:icol+SIZE(H_offdiag, 2)-1, irow:irow+SIZE(H_offdiag, 1)-1) = TRANSPOSE(H_offdiag)
|
||||
S_mat(irow:irow+SIZE(H_offdiag, 1)-1, icol:icol+SIZE(H_offdiag, 2)-1) = S_offdiag(:, :)
|
||||
S_mat(icol:icol+SIZE(H_offdiag, 2)-1, irow:irow+SIZE(H_offdiag, 1)-1) = TRANSPOSE(S_offdiag)
|
||||
n = nforce_eval
|
||||
END IF
|
||||
IF (iounit > 0) THEN
|
||||
WRITE (iounit, '(/,T3,A)') REPEAT('#', 39)
|
||||
WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### Blocks I =', i, ' and J = ', j, ' ######'
|
||||
WRITE (iounit, '(T3,A)') REPEAT('#', 39)
|
||||
WRITE (iounit, '(T3,A)') 'Interaction energies'
|
||||
DO irow = 1, SIZE(H_offdiag, 1)
|
||||
ilabel = "(ground state)"
|
||||
IF (irow > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
WRITE (tmp, '(I3)') irow-1
|
||||
ilabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
DO icol = 1, SIZE(H_offdiag, 2)
|
||||
jlabel = "(ground state)"
|
||||
IF (icol > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
WRITE (tmp, '(I3)') icol-1
|
||||
jlabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
WRITE (iounit, '(T6,A,T58,(3X,F20.14))') TRIM(ilabel)//'-'//TRIM(jlabel)//':', H_offdiag(irow, icol)
|
||||
END DO
|
||||
END DO
|
||||
WRITE (iounit, '(T3,A)') 'Overlaps'
|
||||
DO irow = 1, SIZE(H_offdiag, 1)
|
||||
ilabel = "(ground state)"
|
||||
IF (irow > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
ilabel = "(excited state)"
|
||||
WRITE (tmp, '(I3)') irow-1
|
||||
ilabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
DO icol = 1, SIZE(H_offdiag, 2)
|
||||
jlabel = "(ground state)"
|
||||
IF (icol > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
WRITE (tmp, '(I3)') icol-1
|
||||
jlabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
WRITE (iounit, '(T6,A,T58,(3X,F20.14))') TRIM(ilabel)//'-'//TRIM(jlabel)//':', S_offdiag(irow, icol)
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
DEALLOCATE (H_offdiag, S_offdiag)
|
||||
END DO
|
||||
CALL mixed_cdft_result_type_set(mixed_cdft%results, H=H_mat, S=S_mat)
|
||||
! Deallocate work
|
||||
DEALLOCATE (H_mat, S_mat)
|
||||
DO i = 1, nblk
|
||||
DEALLOCATE (H_block(i)%array)
|
||||
DEALLOCATE (S_block(i)%array)
|
||||
DEALLOCATE (eigenvalues(i)%array)
|
||||
DEALLOCATE (blocks(i)%array)
|
||||
END DO
|
||||
DEALLOCATE (H_block, S_block, eigenvalues, blocks)
|
||||
CALL mixed_cdft_assemble_block_diag(mixed_cdft, blocks, H_block, eigenvalues, n, iounit)
|
||||
! Deallocate work
|
||||
DO i = 1, nblk
|
||||
DEALLOCATE (H_block(i)%array)
|
||||
DEALLOCATE (S_block(i)%array)
|
||||
DEALLOCATE (eigenvalues(i)%array)
|
||||
DEALLOCATE (blocks(i)%array)
|
||||
END DO
|
||||
DEALLOCATE (H_block, S_block, eigenvalues, blocks)
|
||||
END DO ! recursion
|
||||
IF (iounit > 0) &
|
||||
WRITE (iounit, '(T3,A)') &
|
||||
'------------------------------------------------------------------------------'
|
||||
|
|
|
|||
|
|
@ -12,7 +12,9 @@
|
|||
MODULE mixed_cdft_utils
|
||||
USE atomic_kind_types, ONLY: atomic_kind_type
|
||||
USE cell_types, ONLY: cell_type
|
||||
USE cp_array_utils, ONLY: cp_1d_r_p_type
|
||||
USE cp_array_utils, ONLY: cp_1d_i_p_type,&
|
||||
cp_1d_r_p_type,&
|
||||
cp_2d_r_p_type
|
||||
USE cp_blacs_env, ONLY: cp_blacs_env_create,&
|
||||
cp_blacs_env_release,&
|
||||
cp_blacs_env_retain,&
|
||||
|
|
@ -61,6 +63,7 @@ MODULE mixed_cdft_utils
|
|||
USE input_constants, ONLY: becke_cutoff_element,&
|
||||
shape_function_gaussian
|
||||
USE input_section_types, ONLY: section_vals_duplicate,&
|
||||
section_vals_get,&
|
||||
section_vals_get_subs_vals,&
|
||||
section_vals_release,&
|
||||
section_vals_type,&
|
||||
|
|
@ -73,6 +76,7 @@ MODULE mixed_cdft_utils
|
|||
mp_wait,&
|
||||
mp_waitall
|
||||
USE mixed_cdft_types, ONLY: mixed_cdft_result_type_release,&
|
||||
mixed_cdft_result_type_set,&
|
||||
mixed_cdft_settings_type,&
|
||||
mixed_cdft_type,&
|
||||
mixed_cdft_work_type_init
|
||||
|
|
@ -111,7 +115,9 @@ MODULE mixed_cdft_utils
|
|||
PUBLIC :: mixed_cdft_parse_settings, mixed_cdft_transfer_settings, &
|
||||
mixed_cdft_init_structures, mixed_cdft_redistribute_arrays, &
|
||||
mixed_cdft_print_couplings, map_permutation_to_states, hfun_zero, &
|
||||
mixed_cdft_release_work
|
||||
mixed_cdft_release_work, mixed_cdft_read_block_diag, &
|
||||
mixed_cdft_get_blocks, mixed_cdft_diagonalize_blocks, &
|
||||
mixed_cdft_assemble_block_diag
|
||||
|
||||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_cdft_utils'
|
||||
|
||||
|
|
@ -1497,4 +1503,379 @@ CONTAINS
|
|||
|
||||
END SUBROUTINE hfun_zero
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.
|
||||
!> \param force_env the force_env that holds the CDFT states
|
||||
!> \param blocks list of CDFT states defining the matrix blocks
|
||||
!> \param ignore_excited flag that determines if excited states resulting from the block
|
||||
!> diagonalization process should be ignored
|
||||
!> \param nrecursion integer that determines how many steps of recursive block diagonalization
|
||||
!> is performed (1 if disabled)
|
||||
!> \par History
|
||||
!> 01.18 created [Nico Holmberg]
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE mixed_cdft_read_block_diag(force_env, blocks, ignore_excited, nrecursion)
|
||||
TYPE(force_env_type), POINTER :: force_env
|
||||
TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:), &
|
||||
INTENT(OUT) :: blocks
|
||||
LOGICAL, INTENT(OUT) :: ignore_excited
|
||||
INTEGER, INTENT(OUT) :: nrecursion
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'mixed_cdft_read_block_diag', &
|
||||
routineP = moduleN//':'//routineN
|
||||
|
||||
INTEGER :: i, j, k, l, nblk, nforce_eval
|
||||
INTEGER, DIMENSION(:), POINTER :: tmplist
|
||||
LOGICAL :: do_recursive, explicit, has_duplicates
|
||||
TYPE(section_vals_type), POINTER :: block_section, force_env_section
|
||||
|
||||
EXTERNAL :: dsygv
|
||||
|
||||
NULLIFY (force_env_section, block_section)
|
||||
CPASSERT(ASSOCIATED(force_env))
|
||||
nforce_eval = SIZE(force_env%sub_force_env)
|
||||
|
||||
CALL force_env_get(force_env=force_env, &
|
||||
force_env_section=force_env_section)
|
||||
block_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%BLOCK_DIAGONALIZE")
|
||||
|
||||
CALL section_vals_get(block_section, explicit=explicit)
|
||||
IF (.NOT. explicit) &
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Block diagonalization of CDFT Hamiltonian was requested, but the "// &
|
||||
"corresponding input section is missing!")
|
||||
|
||||
CALL section_vals_val_get(block_section, "BLOCK", n_rep_val=nblk)
|
||||
ALLOCATE (blocks(nblk))
|
||||
DO i = 1, nblk
|
||||
NULLIFY (blocks(i)%array)
|
||||
CALL section_vals_val_get(block_section, "BLOCK", i_rep_val=i, i_vals=tmplist)
|
||||
IF (SIZE(tmplist) < 1) &
|
||||
CPABORT("Each BLOCK must contain at least 1 state.")
|
||||
ALLOCATE (blocks(i)%array(SIZE(tmplist)))
|
||||
blocks(i)%array(:) = tmplist(:)
|
||||
END DO
|
||||
CALL section_vals_val_get(block_section, "IGNORE_EXCITED", l_val=ignore_excited)
|
||||
CALL section_vals_val_get(block_section, "RECURSIVE_DIAGONALIZATION", l_val=do_recursive)
|
||||
! Check that the requested states exist
|
||||
DO i = 1, nblk
|
||||
DO j = 1, SIZE(blocks(i)%array)
|
||||
IF (blocks(i)%array(j) < 1 .OR. blocks(i)%array(j) > nforce_eval) &
|
||||
CPABORT("Requested state does not exist.")
|
||||
END DO
|
||||
END DO
|
||||
! Check for duplicates
|
||||
has_duplicates = .FALSE.
|
||||
DO i = 1, nblk
|
||||
! Within same block
|
||||
DO j = 1, SIZE(blocks(i)%array)
|
||||
DO k = j+1, SIZE(blocks(i)%array)
|
||||
IF (blocks(i)%array(j) == blocks(i)%array(k)) has_duplicates = .TRUE.
|
||||
END DO
|
||||
END DO
|
||||
! Within different blocks
|
||||
DO j = i+1, nblk
|
||||
DO k = 1, SIZE(blocks(i)%array)
|
||||
DO l = 1, SIZE(blocks(j)%array)
|
||||
IF (blocks(i)%array(k) == blocks(j)%array(l)) has_duplicates = .TRUE.
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
IF (has_duplicates) CPABORT("Duplicate states are not allowed.")
|
||||
nrecursion = 1
|
||||
IF (do_recursive) THEN
|
||||
IF (MODULO(nblk, 2) /= 0) THEN
|
||||
CALL cp_warn(__LOCATION__, &
|
||||
"Number of blocks not divisible with 2. Recursive diagonalization not possible. "// &
|
||||
"Calculation proceeds without.")
|
||||
nrecursion = 1
|
||||
ELSE
|
||||
nrecursion = nblk/2
|
||||
END IF
|
||||
IF (nrecursion /= 1 .AND. .NOT. ignore_excited) &
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"Keyword IGNORE_EXCITED must be active for recursive diagonalization.")
|
||||
END IF
|
||||
|
||||
END SUBROUTINE mixed_cdft_read_block_diag
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Assembles the matrix blocks from the mixed CDFT Hamiltonian.
|
||||
!> \param mixed_cdft the env that holds the CDFT states
|
||||
!> \param blocks list of CDFT states defining the matrix blocks
|
||||
!> \param H_block list of Hamiltonian matrix blocks
|
||||
!> \param S_block list of overlap matrix blocks
|
||||
!> \par History
|
||||
!> 01.18 created [Nico Holmberg]
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE mixed_cdft_get_blocks(mixed_cdft, blocks, H_block, S_block)
|
||||
TYPE(mixed_cdft_type), POINTER :: mixed_cdft
|
||||
TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
|
||||
TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:), &
|
||||
INTENT(OUT) :: H_block, S_block
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'mixed_cdft_get_blocks', &
|
||||
routineP = moduleN//':'//routineN
|
||||
|
||||
INTEGER :: i, icol, irow, j, k, nblk
|
||||
|
||||
EXTERNAL :: dsygv
|
||||
|
||||
CPASSERT(ASSOCIATED(mixed_cdft))
|
||||
|
||||
nblk = SIZE(blocks)
|
||||
ALLOCATE (H_block(nblk), S_block(nblk))
|
||||
DO i = 1, nblk
|
||||
NULLIFY (H_block(i)%array)
|
||||
NULLIFY (S_block(i)%array)
|
||||
ALLOCATE (H_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
ALLOCATE (S_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
icol = 0
|
||||
DO j = 1, SIZE(blocks(i)%array)
|
||||
irow = 0
|
||||
icol = icol+1
|
||||
DO k = 1, SIZE(blocks(i)%array)
|
||||
irow = irow+1
|
||||
H_block(i)%array(irow, icol) = mixed_cdft%results%H(blocks(i)%array(k), blocks(i)%array(j))
|
||||
S_block(i)%array(irow, icol) = mixed_cdft%results%S(blocks(i)%array(k), blocks(i)%array(j))
|
||||
END DO
|
||||
END DO
|
||||
! Check that none of the interaction energies is repulsive
|
||||
IF (ANY(H_block(i)%array .GE. 0.0_dp)) &
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"At least one of the interaction energies within block "//TRIM(ADJUSTL(cp_to_string(i)))// &
|
||||
" is repulsive.")
|
||||
END DO
|
||||
|
||||
END SUBROUTINE mixed_cdft_get_blocks
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Diagonalizes each of the matrix blocks.
|
||||
!> \param blocks list of CDFT states defining the matrix blocks
|
||||
!> \param H_block list of Hamiltonian matrix blocks
|
||||
!> \param S_block list of overlap matrix blocks
|
||||
!> \param eigenvalues list of eigenvalues for each block
|
||||
!> \par History
|
||||
!> 01.18 created [Nico Holmberg]
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE mixed_cdft_diagonalize_blocks(blocks, H_block, S_block, eigenvalues)
|
||||
TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
|
||||
TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: H_block, S_block
|
||||
TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:), &
|
||||
INTENT(OUT) :: eigenvalues
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'mixed_cdft_diagonalize_blocks', &
|
||||
routineP = moduleN//':'//routineN
|
||||
|
||||
INTEGER :: i, info, nblk, work_array_size
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: work
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: H_mat_copy, S_mat_copy
|
||||
|
||||
EXTERNAL :: dsygv
|
||||
|
||||
nblk = SIZE(blocks)
|
||||
ALLOCATE (eigenvalues(nblk))
|
||||
DO i = 1, nblk
|
||||
NULLIFY (eigenvalues(i)%array)
|
||||
ALLOCATE (eigenvalues(i)%array(SIZE(blocks(i)%array)))
|
||||
eigenvalues(i)%array = 0.0_dp
|
||||
! Workspace query
|
||||
ALLOCATE (work(1))
|
||||
info = 0
|
||||
ALLOCATE (H_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
ALLOCATE (S_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
|
||||
H_mat_copy(:, :) = H_block(i)%array(:, :) ! Need explicit copies because dsygv destroys original values
|
||||
S_mat_copy(:, :) = S_block(i)%array(:, :)
|
||||
CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), H_mat_copy, SIZE(blocks(i)%array), &
|
||||
S_mat_copy, SIZE(blocks(i)%array), eigenvalues(i)%array, work, -1, info)
|
||||
work_array_size = NINT(work(1))
|
||||
DEALLOCATE (H_mat_copy, S_mat_copy)
|
||||
! Allocate work array
|
||||
DEALLOCATE (work)
|
||||
ALLOCATE (work(work_array_size))
|
||||
work = 0.0_dp
|
||||
! Solve Hc = eSc
|
||||
info = 0
|
||||
CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), H_block(i)%array, SIZE(blocks(i)%array), &
|
||||
S_block(i)%array, SIZE(blocks(i)%array), eigenvalues(i)%array, work, work_array_size, info)
|
||||
IF (info /= 0) THEN
|
||||
IF (info > SIZE(blocks(i)%array)) THEN
|
||||
CPABORT("Matrix S is not positive definite")
|
||||
ELSE
|
||||
CPABORT("Diagonalization of H matrix failed.")
|
||||
END IF
|
||||
END IF
|
||||
DEALLOCATE (work)
|
||||
END DO
|
||||
|
||||
END SUBROUTINE mixed_cdft_diagonalize_blocks
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.
|
||||
!> \param mixed_cdft the env that holds the CDFT states
|
||||
!> \param blocks list of CDFT states defining the matrix blocks
|
||||
!> \param H_block list of Hamiltonian matrix blocks
|
||||
!> \param eigenvalues list of eigenvalues for each block
|
||||
!> \param n size of the new Hamiltonian and overlap matrices
|
||||
!> \param iounit the output unit
|
||||
!> \par History
|
||||
!> 01.18 created [Nico Holmberg]
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE mixed_cdft_assemble_block_diag(mixed_cdft, blocks, H_block, eigenvalues, &
|
||||
n, iounit)
|
||||
TYPE(mixed_cdft_type), POINTER :: mixed_cdft
|
||||
TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
|
||||
TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: H_block
|
||||
TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eigenvalues
|
||||
INTEGER :: n, iounit
|
||||
|
||||
CHARACTER(len=*), PARAMETER :: routineN = 'mixed_cdft_assemble_block_diag', &
|
||||
routineP = moduleN//':'//routineN
|
||||
|
||||
CHARACTER(LEN=20) :: ilabel, jlabel
|
||||
CHARACTER(LEN=3) :: tmp
|
||||
INTEGER :: i, icol, ipermutation, irow, j, k, l, &
|
||||
nblk, npermutations
|
||||
LOGICAL :: ignore_excited
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: H_mat, H_offdiag, S_mat, S_offdiag
|
||||
|
||||
EXTERNAL :: dsygv
|
||||
|
||||
ALLOCATE (H_mat(n, n), S_mat(n, n))
|
||||
nblk = SIZE(blocks)
|
||||
ignore_excited = (nblk == n)
|
||||
! The diagonal contains the eigenvalues of each block
|
||||
IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Eigenvalues of the block diagonalized states"
|
||||
H_mat(:, :) = 0.0_dp
|
||||
S_mat(:, :) = 0.0_dp
|
||||
k = 1
|
||||
DO i = 1, nblk
|
||||
IF (iounit > 0) WRITE (iounit, '(T6,A,I3)') "Block", i
|
||||
DO j = 1, SIZE(eigenvalues(i)%array)
|
||||
H_mat(k, k) = eigenvalues(i)%array(j)
|
||||
S_mat(k, k) = 1.0_dp
|
||||
k = k+1
|
||||
IF (iounit > 0) THEN
|
||||
IF (j == 1) THEN
|
||||
WRITE (iounit, '(T9,A,T58,(3X,F20.14))') 'Ground state energy:', eigenvalues(i)%array(j)
|
||||
ELSE
|
||||
WRITE (iounit, '(T9,A,I2,A,T58,(3X,F20.14))') &
|
||||
'Excited state (', j-1, ' ) energy:', eigenvalues(i)%array(j)
|
||||
END IF
|
||||
END IF
|
||||
IF (ignore_excited .AND. j == 1) EXIT
|
||||
END DO
|
||||
END DO
|
||||
! Transform the off-diagonal blocks using the eigenvectors of each block
|
||||
npermutations = nblk*(nblk-1)/2
|
||||
IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Interactions between block diagonalized states"
|
||||
DO ipermutation = 1, npermutations
|
||||
CALL map_permutation_to_states(nblk, ipermutation, i, j)
|
||||
! Get the untransformed off-diagonal block
|
||||
ALLOCATE (H_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
|
||||
ALLOCATE (S_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
|
||||
icol = 0
|
||||
DO k = 1, SIZE(blocks(j)%array)
|
||||
irow = 0
|
||||
icol = icol+1
|
||||
DO l = 1, SIZE(blocks(i)%array)
|
||||
irow = irow+1
|
||||
H_offdiag(irow, icol) = mixed_cdft%results%H(blocks(i)%array(l), blocks(j)%array(k))
|
||||
S_offdiag(irow, icol) = mixed_cdft%results%S(blocks(i)%array(l), blocks(j)%array(k))
|
||||
END DO
|
||||
END DO
|
||||
! Check that none of the interaction energies is repulsive
|
||||
IF (ANY(H_offdiag .GE. 0.0_dp)) &
|
||||
CALL cp_abort(__LOCATION__, &
|
||||
"At least one of the interaction energies between blocks "//TRIM(ADJUSTL(cp_to_string(i)))// &
|
||||
" and "//TRIM(ADJUSTL(cp_to_string(j)))//" is repulsive.")
|
||||
! Now transform: C_i^T * H * C_j
|
||||
H_offdiag(:, :) = MATMUL(H_offdiag, H_block(j)%array)
|
||||
H_offdiag(:, :) = MATMUL(TRANSPOSE(H_block(i)%array), H_offdiag)
|
||||
S_offdiag(:, :) = MATMUL(S_offdiag, H_block(j)%array)
|
||||
S_offdiag(:, :) = MATMUL(TRANSPOSE(H_block(i)%array), S_offdiag)
|
||||
! Make sure the transformation preserves the sign of elements in the S and H matrices
|
||||
! The S/H matrices contain only positive/negative values so that any sign flipping occurs in the
|
||||
! same elements in both matrices
|
||||
! Check for sign flipping using the S matrix
|
||||
IF (ANY(S_offdiag .LT. 0.0_dp)) THEN
|
||||
DO l = 1, SIZE(S_offdiag, 2)
|
||||
DO k = 1, SIZE(S_offdiag, 1)
|
||||
IF (S_offdiag(k, l) .LT. 0.0_dp) THEN
|
||||
S_offdiag(k, l) = -1.0_dp*S_offdiag(k, l)
|
||||
H_offdiag(k, l) = -1.0_dp*H_offdiag(k, l)
|
||||
END IF
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
IF (ignore_excited) THEN
|
||||
H_mat(i, j) = H_offdiag(1, 1)
|
||||
H_mat(j, i) = H_mat(i, j)
|
||||
S_mat(i, j) = S_offdiag(1, 1)
|
||||
S_mat(j, i) = S_mat(i, j)
|
||||
ELSE
|
||||
irow = 1
|
||||
icol = 1
|
||||
DO k = 1, i-1
|
||||
irow = irow+SIZE(blocks(k)%array)
|
||||
END DO
|
||||
DO k = 1, j-1
|
||||
icol = icol+SIZE(blocks(k)%array)
|
||||
END DO
|
||||
H_mat(irow:irow+SIZE(H_offdiag, 1)-1, icol:icol+SIZE(H_offdiag, 2)-1) = H_offdiag(:, :)
|
||||
H_mat(icol:icol+SIZE(H_offdiag, 2)-1, irow:irow+SIZE(H_offdiag, 1)-1) = TRANSPOSE(H_offdiag)
|
||||
S_mat(irow:irow+SIZE(H_offdiag, 1)-1, icol:icol+SIZE(H_offdiag, 2)-1) = S_offdiag(:, :)
|
||||
S_mat(icol:icol+SIZE(H_offdiag, 2)-1, irow:irow+SIZE(H_offdiag, 1)-1) = TRANSPOSE(S_offdiag)
|
||||
END IF
|
||||
IF (iounit > 0) THEN
|
||||
WRITE (iounit, '(/,T3,A)') REPEAT('#', 39)
|
||||
WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### Blocks I =', i, ' and J = ', j, ' ######'
|
||||
WRITE (iounit, '(T3,A)') REPEAT('#', 39)
|
||||
WRITE (iounit, '(T3,A)') 'Interaction energies'
|
||||
DO irow = 1, SIZE(H_offdiag, 1)
|
||||
ilabel = "(ground state)"
|
||||
IF (irow > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
WRITE (tmp, '(I3)') irow-1
|
||||
ilabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
DO icol = 1, SIZE(H_offdiag, 2)
|
||||
jlabel = "(ground state)"
|
||||
IF (icol > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
WRITE (tmp, '(I3)') icol-1
|
||||
jlabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
WRITE (iounit, '(T6,A,T58,(3X,F20.14))') TRIM(ilabel)//'-'//TRIM(jlabel)//':', H_offdiag(irow, icol)
|
||||
END DO
|
||||
END DO
|
||||
WRITE (iounit, '(T3,A)') 'Overlaps'
|
||||
DO irow = 1, SIZE(H_offdiag, 1)
|
||||
ilabel = "(ground state)"
|
||||
IF (irow > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
ilabel = "(excited state)"
|
||||
WRITE (tmp, '(I3)') irow-1
|
||||
ilabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
DO icol = 1, SIZE(H_offdiag, 2)
|
||||
jlabel = "(ground state)"
|
||||
IF (icol > 1) THEN
|
||||
IF (ignore_excited) EXIT
|
||||
WRITE (tmp, '(I3)') icol-1
|
||||
jlabel = "(excited state "//TRIM(ADJUSTL(tmp))//")"
|
||||
END IF
|
||||
WRITE (iounit, '(T6,A,T58,(3X,F20.14))') TRIM(ilabel)//'-'//TRIM(jlabel)//':', S_offdiag(irow, icol)
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
DEALLOCATE (H_offdiag, S_offdiag)
|
||||
END DO
|
||||
CALL mixed_cdft_result_type_set(mixed_cdft%results, H=H_mat, S=S_mat)
|
||||
! Deallocate work
|
||||
DEALLOCATE (H_mat, S_mat)
|
||||
|
||||
END SUBROUTINE mixed_cdft_assemble_block_diag
|
||||
|
||||
END MODULE mixed_cdft_utils
|
||||
|
|
|
|||
164
tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp
Normal file
164
tests/QS/regtest-cdft-5/He2H-mixed-cdft-4.inp
Normal file
|
|
@ -0,0 +1,164 @@
|
|||
@SET RESTART_WFN TRUE
|
||||
@SET WFN_FILE_1 He2H-cdft-state-1a-1_0.wfn
|
||||
@SET WFN_FILE_1b He2H-cdft-state-1b-1_0.wfn
|
||||
@SET WFN_FILE_2 He2H-cdft-state-2a-1_0.wfn
|
||||
@SET WFN_FILE_2b He2H-cdft-state-2b-1_0.wfn
|
||||
@SET PROJECT_NAME He2H-mixed-cdft-4
|
||||
@SET NAME ${PROJECT_NAME}
|
||||
@SET WRITE_WFN 0
|
||||
@SET CHARGE 1
|
||||
@SET WRITE_CUBE FALSE
|
||||
@SET XYZFILE He2H.xyz
|
||||
|
||||
@SET BECKE_ACTIVE TRUE
|
||||
@SET BECKE_FRAGMENT FALSE
|
||||
@SET MAX_SCF 5
|
||||
! He+ [H He]0
|
||||
@SET BECKE_TARGET_1 1.2
|
||||
@SET BECKE_STR_1 0.561093953718
|
||||
@SET BECKE_TARGET_1b 0.8
|
||||
@SET BECKE_STR_1b 2.744257349834
|
||||
! He0 [H He]+
|
||||
@SET BECKE_TARGET_2 2.4
|
||||
@SET BECKE_STR_2 -3.951144435823
|
||||
@SET BECKE_TARGET_2b 2.3
|
||||
@SET BECKE_STR_2b -0.538906046282
|
||||
|
||||
! Use slightly perturbed values to avoid linear dependencies
|
||||
! He+ [H He]0
|
||||
@SET BECKE_TARGET_1 1.2
|
||||
@SET BECKE_STR_1P 0.461093953718
|
||||
@SET BECKE_TARGET_1b 0.8
|
||||
@SET BECKE_STR_1bP 2.644257349834
|
||||
! He0 [H He]+
|
||||
@SET BECKE_TARGET_2 2.4
|
||||
@SET BECKE_STR_2P -3.851144435823
|
||||
@SET BECKE_TARGET_2b 2.3
|
||||
@SET BECKE_STR_2bP -0.438906046282
|
||||
|
||||
@SET BECKE_GLOBAL_CUTOFF FALSE
|
||||
@SET BECKE_CUTOFF_ELEMENT TRUE
|
||||
|
||||
@SET BECKE_ADJUST_SIZE TRUE
|
||||
|
||||
@SET BECKE_ATOMIC_CHARGES FALSE
|
||||
|
||||
@SET BECKE_CAVITY_CONFINE TRUE
|
||||
@SET BECKE_CAVITY_SHAPE VDW
|
||||
@SET BECKE_CAVITY_PRINT FALSE
|
||||
|
||||
@SET BECKE_SHOULD_SKIP TRUE
|
||||
|
||||
@SET BECKE_IN_MEMORY TRUE
|
||||
|
||||
&GLOBAL
|
||||
PROJECT ${PROJECT_NAME}
|
||||
RUN_TYPE ENERGY
|
||||
PRINT_LEVEL MEDIUM
|
||||
&END GLOBAL
|
||||
|
||||
&MULTIPLE_FORCE_EVALS
|
||||
FORCE_EVAL_ORDER 2 3 4 5 6 7 8 9
|
||||
MULTIPLE_SUBSYS F
|
||||
&END
|
||||
&FORCE_EVAL
|
||||
METHOD MIXED
|
||||
&MIXED
|
||||
MIXING_TYPE MIXED_CDFT
|
||||
NGROUPS 1
|
||||
&MIXED_CDFT
|
||||
LAMBDA 1.0
|
||||
COUPLING 1
|
||||
CI TRUE
|
||||
NONORTHO_COUPLING TRUE
|
||||
BLOCK_DIAGONALIZE TRUE
|
||||
&BLOCK_DIAGONALIZE
|
||||
BLOCK 1 2
|
||||
BLOCK 3 4
|
||||
BLOCK 5 6
|
||||
BLOCK 7 8
|
||||
! Recursive diagonalization:
|
||||
! Blocks 1+2 and 3+4 get combined into new blocks
|
||||
! and the block diagonalization is repeated
|
||||
RECURSIVE_DIAGONALIZATION TRUE
|
||||
&END BLOCK_DIAGONALIZE
|
||||
&END MIXED_CDFT
|
||||
&PRINT
|
||||
&PROGRAM_RUN_INFO
|
||||
&END
|
||||
&END PRINT
|
||||
&END MIXED
|
||||
@include subsys.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_1}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_1}
|
||||
@SET PROJECT_NAME ${NAME}-state-1a
|
||||
@SET WFN_FILE ${WFN_FILE_1}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_1b}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_1b}
|
||||
@SET PROJECT_NAME ${NAME}-state-1b
|
||||
@SET WFN_FILE ${WFN_FILE_1b}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_1P}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_1}
|
||||
@SET PROJECT_NAME ${NAME}-state-1aP
|
||||
@SET WFN_FILE ${WFN_FILE_1}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_1bP}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_1b}
|
||||
@SET PROJECT_NAME ${NAME}-state-1bP
|
||||
@SET WFN_FILE ${WFN_FILE_1b}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_2}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_2}
|
||||
@SET PROJECT_NAME ${NAME}-state-2a
|
||||
@SET WFN_FILE ${WFN_FILE_2}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_2b}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_2b}
|
||||
@SET PROJECT_NAME ${NAME}-state-2b
|
||||
@SET WFN_FILE ${WFN_FILE_2b}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_2P}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_2}
|
||||
@SET PROJECT_NAME ${NAME}-state-2aP
|
||||
@SET WFN_FILE ${WFN_FILE_2}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
@SET BECKE_STR ${BECKE_STR_2bP}
|
||||
@SET BECKE_TARGET ${BECKE_TARGET_2b}
|
||||
@SET PROJECT_NAME ${NAME}-state-2bP
|
||||
@SET WFN_FILE ${WFN_FILE_2b}
|
||||
@include dft-common-params.inc
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -11,4 +11,5 @@ He2H-cdft-state-2b.inp 71 2e-9
|
|||
He2H-mixed-cdft-1.inp 77 5e-8 -6.84813719910651
|
||||
He2H-mixed-cdft-2.inp 77 2e-7 -7.90368522838573
|
||||
He2H-mixed-cdft-3.inp 77 5e-8 -5.78009324749503
|
||||
He2H-mixed-cdft-4.inp 77 5e-8 -6.73674737139200
|
||||
#EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue