| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | pao_potentials.F | 46 SUBROUTINE pao_guess_initial_potential(qs_env, iatom, block_V) argument
49 REAL(dp), DIMENSION(:, :), INTENT(OUT) :: block_V local
72 block_V = 0.0_dp
101 REAL(dp), DIMENSION(:, :), INTENT(OUT), OPTIONAL :: block_V local
131 IF (PRESENT(block_V)) THEN
132 CPASSERT(SIZE(block_V, 1) == N .AND. SIZE(block_V, 2) == N)
189 IF (PRESENT(block_V)) THEN
208 IF (PRESENT(block_V)) THEN
242 IF (PRESENT(block_V)) THEN
243 block_V = block_V + weight*new_block_V/SQRT(norm2)
[all …]
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| H A D | pao_param_gth.F | 258 block_V, block_V_term, block_X, & local
294 ALLOCATE (block_V(n, n))
295 block_V = 0.0_dp
298 block_V = block_V + world_X(iterm)*block_V_term
303 …CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, gap=gaps(iatom…
309 CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, &
317 DEALLOCATE (block_V)
405 SUBROUTINE gth_calc_term(qs_env, block_V, iatom, jatom, kterm) argument
407 REAL(dp), DIMENSION(:, :), INTENT(OUT) :: block_V local
451 block_V = 0.0_dp
[all …]
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| H A D | pao_param_linpot.F | 367 block_U, block_V, block_V_terms, & local
401 block_V(1:n, 1:n) => vec_V(:) ! map vector into matrix
404 IF (MAXVAL(ABS(block_V - TRANSPOSE(block_V))/MAX(1.0_dp, MAXVAL(ABS(block_V)))) > 1e-12) &
406 block_V = 0.5_dp*(block_V + TRANSPOSE(block_V)) ! symmetrize exactly
414 CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, &
424 CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, &
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| H A D | pao_ml_descriptor.F | 109 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: block_M, block_V, V_evecs local
124 ALLOCATE (block_V(N, N), V_evecs(N, N), V_evals(N))
131 block_V = 0.0_dp
143 … CALL pao_calc_gaussian(basis_set, block_V=block_V, Rab=Rab, lpot=0, beta=beta, weight=weight)
147 V_evecs(:, :) = block_V(:, :)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | pao_potentials.F | 46 SUBROUTINE pao_guess_initial_potential(qs_env, iatom, block_V) argument
49 REAL(dp), DIMENSION(:, :), INTENT(OUT) :: block_V local
72 block_V = 0.0_dp
101 REAL(dp), DIMENSION(:, :), INTENT(OUT), OPTIONAL :: block_V local
131 IF (PRESENT(block_V)) THEN
132 CPASSERT(SIZE(block_V, 1) == N .AND. SIZE(block_V, 2) == N)
189 IF (PRESENT(block_V)) THEN
208 IF (PRESENT(block_V)) THEN
242 IF (PRESENT(block_V)) THEN
243 block_V = block_V + weight*new_block_V/SQRT(norm2)
[all …]
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| H A D | pao_param_gth.F | 258 block_V, block_V_term, block_X, & local
294 ALLOCATE (block_V(n, n))
295 block_V = 0.0_dp
298 block_V = block_V + world_X(iterm)*block_V_term
303 …CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, gap=gaps(iatom…
309 CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, &
317 DEALLOCATE (block_V)
405 SUBROUTINE gth_calc_term(qs_env, block_V, iatom, jatom, kterm) argument
407 REAL(dp), DIMENSION(:, :), INTENT(OUT) :: block_V local
451 block_V = 0.0_dp
[all …]
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| H A D | pao_param_linpot.F | 367 block_U, block_V, block_V_terms, & local
401 block_V(1:n, 1:n) => vec_V(:) ! map vector into matrix
404 IF (MAXVAL(ABS(block_V - TRANSPOSE(block_V))/MAX(1.0_dp, MAXVAL(ABS(block_V)))) > 1e-12) &
406 block_V = 0.5_dp*(block_V + TRANSPOSE(block_V)) ! symmetrize exactly
414 CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, &
424 CALL pao_calc_U_block_fock(pao, iatom=iatom, penalty=penalty, V=block_V, U=block_U, &
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| H A D | pao_ml_descriptor.F | 109 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: block_M, block_V, V_evecs local
124 ALLOCATE (block_V(N, N), V_evecs(N, N), V_evals(N))
131 block_V = 0.0_dp
143 … CALL pao_calc_gaussian(basis_set, block_V=block_V, Rab=Rab, lpot=0, beta=beta, weight=weight)
147 V_evecs(:, :) = block_V(:, :)
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