Documentation for module qs_ot

orbital transformations

source: qs_ot.F
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public Subroutines/Functions:

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SUBROUTINEqs_ot_get_derivative(matrix_hc, matrix_x, matrix_sx, matrix_gx, qs_ot_env)

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Arguments:
TYPE(dbcsr_type),
POINTER
:: matrix_hc ...
TYPE(dbcsr_type),
POINTER
:: matrix_x ...
TYPE(dbcsr_type),
POINTER
:: matrix_sx ...
TYPE(dbcsr_type),
POINTER
:: matrix_gx ...
:: qs_ot_env ...

SUBROUTINEqs_ot_get_derivative_ref(matrix_hc, matrix_x, matrix_sx, matrix_gx, qs_ot_env, output_unit)

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Arguments:
TYPE(dbcsr_type),
POINTER
:: matrix_hc ...
TYPE(dbcsr_type),
POINTER
:: matrix_x ...
TYPE(dbcsr_type),
POINTER
:: matrix_sx ...
TYPE(dbcsr_type),
POINTER
:: matrix_gx ...
:: qs_ot_env ...
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEqs_ot_get_orbitals(matrix_c, matrix_x, qs_ot_env)

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Arguments:
TYPE(dbcsr_type),
POINTER
:: matrix_c ...
TYPE(dbcsr_type),
POINTER
:: matrix_x ...
:: qs_ot_env ...

SUBROUTINEqs_ot_get_orbitals_ref(matrix_c, matrix_s, matrix_x, matrix_sx, matrix_gx_old, matrix_dx, qs_ot_env, qs_ot_env1, output_unit)

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Arguments:
TYPE(dbcsr_type),
POINTER
:: matrix_c ...
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
TYPE(dbcsr_type),
POINTER
:: matrix_x ...
TYPE(dbcsr_type),
POINTER
:: matrix_sx ...
TYPE(dbcsr_type),
POINTER
:: matrix_gx_old ...
TYPE(dbcsr_type),
POINTER
:: matrix_dx ...
:: qs_ot_env ...
:: qs_ot_env1 ...
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEqs_ot_get_p(matrix_x, matrix_sx, qs_ot_env)

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Arguments:
TYPE(dbcsr_type),
POINTER
:: matrix_x ...
TYPE(dbcsr_type),
POINTER
:: matrix_sx ...
:: qs_ot_env ...

SUBROUTINEqs_ot_new_preconditioner(qs_ot_env, preconditioner)

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Arguments:
:: qs_ot_env ...
POINTER
:: preconditioner ...