mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 21:55:16 -04:00
doxify: use \return for return values (Tiziano Mueller)
`\retval` is for documenting specific return values, example:
https://github.com/doxygen/doxygen/blob/master/testing/026_exception.cpp
While `\return` is for the general return of a function, which is what
we intended. And since a function can have only one return value, there
is also no need to specify its name.
svn-origin-rev: 18316
This commit is contained in:
Jürg Hutter
parent
3672591272
commit
ad40a65488
269 changed files with 1016 additions and 997 deletions
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@ -46,7 +46,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Get number of accelerator devices
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!> \retval n number of accelerator devices
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!> \return number of accelerator devices
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! **************************************************************************************************
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FUNCTION acc_get_ndevices() RESULT(n)
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INTEGER :: n
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@ -249,7 +249,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Returns a logical, which indicates if the given devmem is allocated.
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!> \param[in] this device memory
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!> \retval res true if device memory is allocated, false otherwise
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!> \return true if device memory is allocated, false otherwise
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!> \author Ole Schuett
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! **************************************************************************************************
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FUNCTION acc_devmem_allocated(this) RESULT(res)
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@ -262,7 +262,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Returns size of given devmem in terms of item count (not bytes!)
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!> \param[in] this device memory
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!> \retval res size of device memory (item count)
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!> \return size of device memory (item count)
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!> \author Ole Schuett
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! **************************************************************************************************
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FUNCTION acc_devmem_size_in_bytes(this) RESULT(res)
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@ -277,7 +277,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Returns C-pointer to data of given devmem.
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!> \param[in] this device memory
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!> \retval res false (accelerator support is not enabled)
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!> \return false (accelerator support is not enabled)
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!> \author Ole Schuett
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! **************************************************************************************************
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#if ! defined (__ACC)
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@ -292,7 +292,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Returns C-pointer to data of given devmem.
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!> \param[in] this device memory
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!> \retval res C-pointer to data of given devmem
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!> \return C-pointer to data of given devmem
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!> \author Ole Schuett
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! **************************************************************************************************
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FUNCTION acc_devmem_cptr(this) RESULT(res)
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@ -203,7 +203,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Fortran-wrapper for cudaEventQuery.
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!> \param[in] this event
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!> \retval res true if event has occured, false otherwise
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!> \return true if event has occured, false otherwise
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!> \author Ole Schuett
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! **************************************************************************************************
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FUNCTION acc_event_query(this) RESULT(res)
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@ -81,7 +81,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Returns C-pointer of given stream.
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!> \param[in] this stream ID
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!> \retval res false (accelerator support is not enabled)
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!> \return false (accelerator support is not enabled)
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!> \author Ole Schuett
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! **************************************************************************************************
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#if ! defined (__ACC)
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@ -97,7 +97,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Returns C-pointer of given stream.
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!> \param[in] this stream ID
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!> \retval res C-pointer of a given stream
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!> \return C-pointer of a given stream
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!> \author Ole Schuett
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! **************************************************************************************************
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FUNCTION acc_stream_cptr(this) RESULT(res)
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@ -211,7 +211,7 @@ CONTAINS
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!> \brief Checks if two streams are equal
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!> \param[in] this first stream
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!> \param[in] other second stream
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!> \retval res true if equal, false otherwise
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!> \return true if equal, false otherwise
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!> \author Ole Schuett
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! **************************************************************************************************
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FUNCTION acc_stream_equal(this, other) RESULT(res)
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@ -229,7 +229,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Checks if a streams is associated
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!> \param[in] this stream
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!> \retval res true if associated, false otherwise
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!> \return true if associated, false otherwise
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!> \author Ole Schuett
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! **************************************************************************************************
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FUNCTION acc_stream_associated(this) RESULT(res)
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@ -2142,7 +2142,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param x ...
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!> \retval delta ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION delta(x)
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REAL(KIND=dp), INTENT(IN) :: x
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@ -2159,7 +2159,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param x ...
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!> \retval Heaviside ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION Heaviside(x)
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REAL(KIND=dp), INTENT(IN) :: x
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@ -467,7 +467,7 @@ CONTAINS
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!> \param B ...
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!> \param d_A ...
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!> \param d_B ...
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!> \retval almo_scf_diis_error_overlap ...
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!> \return ...
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!> \par History
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!> 2013.02 created [Rustam Z Khaliullin]
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!> \author Rustam Z Khaliullin
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@ -98,7 +98,7 @@ CONTAINS
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!> \param cn ...
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!> \param dn ...
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!> \param mi ...
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!> \retval IABCD ...
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!> \return ...
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! **************************************************************************************************
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RECURSIVE FUNCTION os(an, bn, cn, dn, mi) RESULT(IABCD)
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INTEGER, DIMENSION(3) :: an, bn, cn, dn
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@ -653,7 +653,7 @@ CONTAINS
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!> \brief ...
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!> \param n ...
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!> \param x ...
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!> \retval v ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION vgau(n, x) RESULT(v)
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INTEGER, INTENT(IN) :: n
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@ -669,7 +669,7 @@ CONTAINS
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!> \param a ...
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!> \param b ...
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!> \param t ...
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!> \retval c ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION cgau(a, b, t) RESULT(c)
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INTEGER, INTENT(IN) :: a, b
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@ -873,7 +873,7 @@ CONTAINS
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!> \brief ...
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!> \param n ...
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!> \param x ...
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!> \retval v ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION vsto(n, x) RESULT(v)
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INTEGER, INTENT(IN) :: n
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@ -889,7 +889,7 @@ CONTAINS
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!> \param n ...
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!> \param m ...
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!> \param x ...
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!> \retval w ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION wsto(n, m, x) RESULT(w)
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INTEGER, INTENT(IN) :: n, m
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@ -76,7 +76,7 @@ CONTAINS
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!> \param an ...
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!> \param cn ...
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!> \param bn ...
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!> \retval IACB ...
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!> \return ...
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! **************************************************************************************************
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RECURSIVE FUNCTION os_overlap3(an, cn, bn) RESULT(IACB)
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INTEGER, DIMENSION(3) :: an, cn, bn
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@ -65,7 +65,7 @@ CONTAINS
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!> \brief ...
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!> \param an ...
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!> \param bn ...
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!> \retval IAB ...
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!> \return ...
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! **************************************************************************************************
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RECURSIVE FUNCTION os_overlap2(an, bn) RESULT(IAB)
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INTEGER, DIMENSION(3) :: an, bn
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@ -308,7 +308,7 @@ CONTAINS
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!> \param nct_ppl ...
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!> \param alpha_ppl ...
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!> \param cexp_ppl ...
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!> \retval oint ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION ppl_ri_test(rho, ani, rac, nexp_ppl, nct_ppl, alpha_ppl, cexp_ppl) RESULT(oint)
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REAL(KIND=dp), INTENT(IN) :: rho
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@ -452,7 +452,7 @@ CONTAINS
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!> \brief ...
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!> \param n ...
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!> \param k ...
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!> \retval choose ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION choose(n, k)
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@ -107,7 +107,7 @@ CONTAINS
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!> \param radius ...
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!> \param threshold ...
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!> \param prefactor ...
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!> \retval exponent ...
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!> \return ...
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!> \date 07.03.1999
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!> \par Variables
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!> - exponent : Exponent of the primitive Gaussian function.
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@ -143,7 +143,7 @@ CONTAINS
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!> \param prefactor Prefactor of the Gaussian function (e.g. a contraction
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!> coefficient).
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!> \param epsin Convergence criterion
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!> \retval radius Calculated radius of the Gaussian functio
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!> \return Calculated radius of the Gaussian functio
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!> \date 26.02.1999
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!> \par History
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!> - Modified to bisection to avoid division by zero (01.2002, Joost)
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@ -266,7 +266,7 @@ CONTAINS
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!> \param prefactor ...
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!> \param cutoff ...
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!> \param epsin ...
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!> \retval radius ...
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!> \return ...
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!> \par History
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!> 03.2007 new version that assumes that the Gaussians origante from spherical
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!> Gaussians
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@ -362,7 +362,7 @@ CONTAINS
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!> \brief ...
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!> \param alpha ...
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!> \param l ...
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!> \retval gaussint_sph ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION gaussint_sph(alpha, l)
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@ -394,7 +394,7 @@ CONTAINS
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!> \param ldb ...
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!> \param m ...
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!> \param n ...
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!> \retval trace_r_AxB ...
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!> \return ...
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! **************************************************************************************************
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PURE FUNCTION trace_r_AxB(A, lda, B, ldb, m, n)
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@ -82,7 +82,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param basis_set_type ...
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!> \retval basis_type_nr ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_basis_type(basis_set_type) RESULT(basis_type_nr)
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CHARACTER(len=*) :: basis_set_type
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@ -2363,7 +2363,7 @@ CONTAINS
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!> \param ne ...
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!> \param n ...
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!> \param l ...
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!> \retval srules ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION srules(z, ne, n, l)
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! Slater rules
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@ -33,7 +33,7 @@ CONTAINS
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!> \brief Build a Cartesian orbital symbol (orbital labels for printing).
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!> \param n ...
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!> \param lxyz ...
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!> \retval symbol ...
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!> \return ...
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!> \date 07.07.99
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!> \author Matthias Krack
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!> \version 1.0
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@ -91,7 +91,7 @@ CONTAINS
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!> \param n ...
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!> \param l ...
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!> \param m ...
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!> \retval symbol ...
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!> \return ...
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!> \date 11.03.99
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!> \par Variables
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!> - l: Angular momentum quantum number l of the orbital.
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@ -510,7 +510,7 @@ CONTAINS
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!> \param avec ...
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!> \param bvec ...
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!> \param mpgrp ...
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!> \retval adotb ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION vec_dot_vec(avec, bvec, mpgrp) RESULT(adotb)
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TYPE(dbcsr_type) :: avec, bvec
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@ -250,7 +250,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief returns the number of restarts allowed for arnoldi
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!> \param arnoldi_data ...
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!> \retval nrestart ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_nrestart(arnoldi_data) RESULT(nrestart)
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TYPE(arnoldi_data_type) :: arnoldi_data
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@ -266,7 +266,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief get the number of eigenvalues matching the search criterion
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!> \param ar_data ...
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!> \retval nval_out ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_nval_out(ar_data) RESULT(nval_out)
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TYPE(arnoldi_data_type) :: ar_data
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@ -283,7 +283,7 @@ CONTAINS
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!> \brief get the dimension of the krylov space. Can be less than max_iter
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!> if subspace converged early
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!> \param ar_data ...
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!> \retval current_step ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_subsp_size(ar_data) RESULT(current_step)
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TYPE(arnoldi_data_type) :: ar_data
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@ -299,7 +299,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief Find out whether the method with the current search criterion is converged
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!> \param ar_data ...
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!> \retval converged ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION arnoldi_is_converged(ar_data) RESULT(converged)
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TYPE(arnoldi_data_type) :: ar_data
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@ -316,7 +316,7 @@ CONTAINS
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!> \brief get a single specific Ritz value from the set of selected
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!> \param ar_data ...
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!> \param ind ...
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!> \retval eval_out ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_selected_ritz_val(ar_data, ind) RESULT(eval_out)
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TYPE(arnoldi_data_type) :: ar_data
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@ -118,7 +118,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval selected_ind ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_sel_ind(ar_data) RESULT(selected_ind)
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TYPE(arnoldi_data_type) :: ar_data
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@ -131,7 +131,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval data_d ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_data_d(ar_data) RESULT(data_d)
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TYPE(arnoldi_data_type) :: ar_data
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@ -144,7 +144,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval data_s ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_data_s(ar_data) RESULT(data_s)
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TYPE(arnoldi_data_type) :: ar_data
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@ -157,7 +157,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval data_z ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_data_z(ar_data) RESULT(data_z)
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TYPE(arnoldi_data_type) :: ar_data
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@ -170,7 +170,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval data_c ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_data_c(ar_data) RESULT(data_c)
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TYPE(arnoldi_data_type) :: ar_data
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@ -235,7 +235,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval control ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION get_control(ar_data) RESULT(control)
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TYPE(arnoldi_data_type) :: ar_data
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@ -248,7 +248,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval is_present ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION has_d_real(ar_data) RESULT(is_present)
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TYPE(arnoldi_data_type) :: ar_data
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@ -261,7 +261,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
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!> \param ar_data ...
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!> \retval is_present ...
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!> \return ...
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! **************************************************************************************************
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FUNCTION has_s_real(ar_data) RESULT(is_present)
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TYPE(arnoldi_data_type) :: ar_data
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@ -274,7 +274,7 @@ CONTAINS
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! **************************************************************************************************
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!> \brief ...
|
||||
!> \param ar_data ...
|
||||
!> \retval is_present ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION has_d_cmplx(ar_data) RESULT(is_present)
|
||||
TYPE(arnoldi_data_type) :: ar_data
|
||||
|
|
@ -287,7 +287,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ar_data ...
|
||||
!> \retval is_present ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION has_s_cmplx(ar_data) RESULT(is_present)
|
||||
TYPE(arnoldi_data_type) :: ar_data
|
||||
|
|
@ -300,7 +300,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ar_data ...
|
||||
!> \retval evals ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_evals_d(ar_data) RESULT(evals)
|
||||
TYPE(arnoldi_data_type) :: ar_data
|
||||
|
|
@ -313,7 +313,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ar_data ...
|
||||
!> \retval evals ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_evals_s(ar_data) RESULT(evals)
|
||||
TYPE(arnoldi_data_type) :: ar_data
|
||||
|
|
@ -326,7 +326,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ar_data ...
|
||||
!> \retval evals ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_evals_z(ar_data) RESULT(evals)
|
||||
TYPE(arnoldi_data_type) :: ar_data
|
||||
|
|
@ -339,7 +339,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ar_data ...
|
||||
!> \retval evals ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_evals_c(ar_data) RESULT(evals)
|
||||
TYPE(arnoldi_data_type) :: ar_data
|
||||
|
|
|
|||
|
|
@ -1502,7 +1502,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param fval ...
|
||||
!> \param ftarget ...
|
||||
!> \retval errval ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_error_value(fval, ftarget) RESULT(errval)
|
||||
REAL(KIND=dp), INTENT(in) :: fval, ftarget
|
||||
|
|
@ -1681,7 +1681,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param id ...
|
||||
!> \param xval ...
|
||||
!> \retval yval ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION rcpro(id, xval) RESULT(yval)
|
||||
INTEGER, INTENT(IN) :: id
|
||||
|
|
|
|||
|
|
@ -2868,7 +2868,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param grid1 ...
|
||||
!> \param grid2 ...
|
||||
!> \retval is_equal ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION atom_compare_grids(grid1, grid2) RESULT(is_equal)
|
||||
TYPE(grid_atom_type) :: grid1, grid2
|
||||
|
|
|
|||
|
|
@ -270,7 +270,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param occupation ...
|
||||
!> \retval maxl ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_maxl_occ(occupation) RESULT(maxl)
|
||||
REAL(Kind=dp), DIMENSION(0:lmat, 10) :: occupation
|
||||
|
|
@ -288,7 +288,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param occupation ...
|
||||
!> \retval maxn ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_maxn_occ(occupation) RESULT(maxn)
|
||||
REAL(Kind=dp), DIMENSION(0:lmat, 10) :: occupation
|
||||
|
|
@ -985,7 +985,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param fun ...
|
||||
!> \param deps ...
|
||||
!> \retval nc ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION prune_grid(fun, deps) RESULT(nc)
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: fun
|
||||
|
|
@ -1012,7 +1012,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param fun ...
|
||||
!> \param grid ...
|
||||
!> \retval integral ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION integrate_grid_function1(fun, grid) RESULT(integral)
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: fun
|
||||
|
|
@ -1031,7 +1031,7 @@ CONTAINS
|
|||
!> \param fun1 ...
|
||||
!> \param fun2 ...
|
||||
!> \param grid ...
|
||||
!> \retval integral ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION integrate_grid_function2(fun1, fun2, grid) RESULT(integral)
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: fun1, fun2
|
||||
|
|
@ -1051,7 +1051,7 @@ CONTAINS
|
|||
!> \param fun2 ...
|
||||
!> \param fun3 ...
|
||||
!> \param grid ...
|
||||
!> \retval integral ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION integrate_grid_function3(fun1, fun2, fun3, grid) RESULT(integral)
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: fun1, fun2, fun3
|
||||
|
|
@ -1605,7 +1605,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param opmat ...
|
||||
!> \param pmat ...
|
||||
!> \retval trace ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION atom_trace(opmat, pmat) RESULT(trace)
|
||||
REAL(KIND=dp), DIMENSION(:, :, 0:), INTENT(IN) :: opmat, pmat
|
||||
|
|
@ -1935,7 +1935,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param method ...
|
||||
!> \param multiplicity ...
|
||||
!> \retval consistent ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION atom_consistent_method(method, multiplicity) RESULT(consistent)
|
||||
INTEGER, INTENT(IN) :: method, multiplicity
|
||||
|
|
@ -1961,7 +1961,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param atom ...
|
||||
!> \param rho0 ...
|
||||
!> \retval nc ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE get_rho0(atom, rho0)
|
||||
TYPE(atom_type), INTENT(IN) :: atom
|
||||
|
|
|
|||
|
|
@ -176,7 +176,7 @@ CONTAINS
|
|||
!> \brief Helper routine to assemble __LOCATION__
|
||||
!> \param filename ...
|
||||
!> \param lineNr ...
|
||||
!> \retval location ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp__l(filename, lineNr) RESULT(location)
|
||||
|
|
|
|||
|
|
@ -62,7 +62,7 @@ END SUBROUTINE
|
|||
! **************************************************************************************************
|
||||
!> \brief returns time from a real-time clock, protected against rolling
|
||||
!> early/easily
|
||||
!> \retval wt ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 03.2006 created [Joost VandeVondele]
|
||||
!> \note
|
||||
|
|
@ -151,7 +151,7 @@ END SUBROUTINE m_cpuinfo
|
|||
!> \brief returns the energy used since some time in the past.
|
||||
!> The precise meaning depends on the infrastructure is available.
|
||||
!> In the cray_pm_energy case, this is the energy used by the node in kJ.
|
||||
!> \retval wt ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2013 created [Joost VandeVondele, Ole Schuett]
|
||||
! **************************************************************************************************
|
||||
|
|
@ -172,7 +172,7 @@ END FUNCTION m_energy
|
|||
! **************************************************************************************************
|
||||
!> \brief reads energy values from the sys-filesystem
|
||||
!> \param filename ...
|
||||
!> \retval wt ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2013 created [Joost VandeVondele, Ole Schuett]
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
|
|
@ -21,7 +21,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param i ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION ipmpar (i) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -108,7 +108,7 @@ END FUNCTION ipmpar
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param i ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dpmpar (i) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -146,7 +146,7 @@ END FUNCTION dpmpar
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION epsln () RESULT(fn_val)
|
||||
!--------------------------------------------------------------------
|
||||
|
|
@ -166,7 +166,7 @@ END FUNCTION epsln
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param l ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION exparg (l) RESULT(fn_val)
|
||||
!--------------------------------------------------------------------
|
||||
|
|
@ -195,7 +195,7 @@ END FUNCTION exparg
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION depsln () RESULT(fn_val)
|
||||
!--------------------------------------------------------------------
|
||||
|
|
@ -215,7 +215,7 @@ END FUNCTION depsln
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param l ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dxparg (l) RESULT(fn_val)
|
||||
!--------------------------------------------------------------------
|
||||
|
|
@ -245,7 +245,7 @@ END FUNCTION dxparg
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION alnrel(a) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -279,7 +279,7 @@ END FUNCTION alnrel
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION erf1(x) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -340,7 +340,7 @@ END FUNCTION erf1
|
|||
!> \brief ...
|
||||
!> \param ind ...
|
||||
!> \param x ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION erfc1 (ind, x) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -426,7 +426,7 @@ END FUNCTION erfc1
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION gam1(a) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -480,7 +480,7 @@ END FUNCTION gam1
|
|||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION algdiv (a, b) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -545,7 +545,7 @@ END FUNCTION algdiv
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION rexp (x) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -798,7 +798,7 @@ END SUBROUTINE grat1
|
|||
!> \brief ...
|
||||
!> \param mu ...
|
||||
!> \param x ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION esum (mu, x) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -833,7 +833,7 @@ END FUNCTION esum
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION rlog1(x) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -886,7 +886,7 @@ END FUNCTION rlog1
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION gamln (a) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -933,7 +933,7 @@ END FUNCTION gamln
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION gamln1 (a) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -971,7 +971,7 @@ END FUNCTION gamln1
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param xx ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION psi(xx) RESULT(fn_val)
|
||||
!---------------------------------------------------------------------
|
||||
|
|
@ -1156,7 +1156,7 @@ END FUNCTION psi
|
|||
!> \brief ...
|
||||
!> \param a0 ...
|
||||
!> \param b0 ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION betaln (a0, b0) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1263,7 +1263,7 @@ END FUNCTION betaln
|
|||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION gsumln (a, b) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1289,7 +1289,7 @@ END FUNCTION gsumln
|
|||
!> \brief ...
|
||||
!> \param a0 ...
|
||||
!> \param b0 ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bcorr (a0, b0) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1575,7 +1575,7 @@ END SUBROUTINE bratio
|
|||
!> \param b ...
|
||||
!> \param x ...
|
||||
!> \param eps ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION fpser (a, b, x, eps) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1629,7 +1629,7 @@ END FUNCTION fpser
|
|||
!> \param b ...
|
||||
!> \param x ...
|
||||
!> \param eps ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION apser (a, b, x, eps) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1675,7 +1675,7 @@ END FUNCTION apser
|
|||
!> \param b ...
|
||||
!> \param x ...
|
||||
!> \param eps ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bpser (a, b, x, eps) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1777,7 +1777,7 @@ END FUNCTION bpser
|
|||
!> \param y ...
|
||||
!> \param n ...
|
||||
!> \param eps ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bup (a, b, x, y, n, eps) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1873,7 +1873,7 @@ END FUNCTION bup
|
|||
!> \param y ...
|
||||
!> \param lambda ...
|
||||
!> \param eps ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bfrac (a, b, x, y, lambda, eps) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -1953,7 +1953,7 @@ END FUNCTION bfrac
|
|||
!> \param b ...
|
||||
!> \param x ...
|
||||
!> \param y ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION brcomp (a, b, x, y) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -2093,7 +2093,7 @@ END FUNCTION brcomp
|
|||
!> \param b ...
|
||||
!> \param x ...
|
||||
!> \param y ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION brcmp1 (mu, a, b, x, y) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
@ -2228,7 +2228,7 @@ END FUNCTION brcmp1
|
|||
!> \param b ...
|
||||
!> \param lambda ...
|
||||
!> \param eps ...
|
||||
!> \retval fn_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION basym (a, b, lambda, eps) RESULT(fn_val)
|
||||
!-----------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -571,7 +571,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param num ...
|
||||
!> \retval my_fact ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
RECURSIVE FUNCTION FACT(num) RESULT(my_fact)
|
||||
INTEGER, INTENT(IN) :: num
|
||||
|
|
|
|||
|
|
@ -194,7 +194,7 @@ CONTAINS
|
|||
!> returns true if the new input was parsed
|
||||
!> \param input_file the parsed input file
|
||||
!> \param check_this_section ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION parsed_cp2k_input(input_file, check_this_section) RESULT(res)
|
||||
|
|
|
|||
|
|
@ -5813,7 +5813,7 @@ CONTAINS
|
|||
!> \param lambda ...
|
||||
!> \param ifunc ...
|
||||
!> \param nconf ...
|
||||
!> \retval k ...
|
||||
!> \return ...
|
||||
!> \author fschiff
|
||||
! **************************************************************************************************
|
||||
RECURSIVE FUNCTION rec_eval_grid(iw1, ncol, f_vals, v_count, &
|
||||
|
|
@ -6046,7 +6046,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param rij ...
|
||||
!> \retval distance ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
REAL(dp) FUNCTION distance(rij)
|
||||
REAL(dp), INTENT(in) :: rij(3)
|
||||
|
|
@ -6166,7 +6166,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param rij ...
|
||||
!> \retval distance ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
REAL(dp) FUNCTION distance(rij)
|
||||
REAL(dp), INTENT(in) :: rij(3)
|
||||
|
|
|
|||
|
|
@ -62,7 +62,7 @@ CONTAINS
|
|||
!> \param force_env ...
|
||||
!> \param only_intra_colvar ...
|
||||
!> \param unique ...
|
||||
!> \retval ntot ...
|
||||
!> \return ...
|
||||
!> \author Teodoro Laino 05.2007 [tlaino] - Zurich University
|
||||
! **************************************************************************************************
|
||||
FUNCTION number_of_colvar(force_env, only_intra_colvar, unique) RESULT(ntot)
|
||||
|
|
@ -333,7 +333,7 @@ CONTAINS
|
|||
!> \brief Computes the offset of the colvar for the specific molecule
|
||||
!> \param i ...
|
||||
!> \param molecule_set ...
|
||||
!> \retval offset ...
|
||||
!> \return ...
|
||||
!> \author Teodoro Laino 05.2007 [tlaino] - Zurich University
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_colvar_offset(i, molecule_set) RESULT(offset)
|
||||
|
|
|
|||
|
|
@ -28,7 +28,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval bessj0 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bessj0(x)
|
||||
|
||||
|
|
@ -66,7 +66,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval bessj1 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bessj1(x)
|
||||
|
||||
|
|
@ -103,7 +103,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x must be positive
|
||||
!> \retval bessk0 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bessk0(x)
|
||||
|
||||
|
|
@ -132,7 +132,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x must be positive
|
||||
!> \retval bessk1 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bessk1(x)
|
||||
|
||||
|
|
@ -162,7 +162,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval bessi0 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bessi0(x)
|
||||
|
||||
|
|
@ -194,7 +194,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval bessi1 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bessi1(x)
|
||||
|
||||
|
|
@ -228,7 +228,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \param l ...
|
||||
!> \retval bessel0 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION bessel0(x, l)
|
||||
!
|
||||
|
|
|
|||
|
|
@ -257,7 +257,7 @@ END SUBROUTINE cp_2d_${nametype1}$_write
|
|||
!> \param el the element to look for
|
||||
!> \param l_index the lower index for binary search (defaults to 1)
|
||||
!> \param u_index the upper index for binary search (defaults to size(array))
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 06.2003 created [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
|
|||
|
|
@ -209,7 +209,7 @@ CONTAINS
|
|||
!> \param message ...
|
||||
!> \param pos ...
|
||||
!> \param rowlen ...
|
||||
!> \retval ibreak ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION next_linebreak(message, pos, rowlen) RESULT(ibreak)
|
||||
|
|
|
|||
|
|
@ -233,7 +233,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the first logical unit that is not preconnected
|
||||
!> \param file_name ...
|
||||
!> \retval unit_number ...
|
||||
!> \return ...
|
||||
!> \author Matthias Krack (MK)
|
||||
!> \note
|
||||
!> -1 if no free unit exists
|
||||
|
|
@ -490,7 +490,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Checks if file exists, considering also the file discovery mechanism.
|
||||
!> \param file_name ...
|
||||
!> \retval exist ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION file_exists(file_name) RESULT(exist)
|
||||
|
|
@ -506,7 +506,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Checks various locations for a file name.
|
||||
!> \param file_name ...
|
||||
!> \retval real_file_name ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION discover_file(file_name) RESULT(real_file_name)
|
||||
|
|
@ -544,7 +544,7 @@ CONTAINS
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief Returns path of data directory if set, otherwise an empty string
|
||||
!> \retval data_dir_path ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_data_dir() RESULT(data_dir_path)
|
||||
|
|
@ -567,7 +567,7 @@ CONTAINS
|
|||
!> \brief Joins two file-paths, inserting '/' as needed.
|
||||
!> \param path1 ...
|
||||
!> \param path2 ...
|
||||
!> \retval joined_path ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION join_paths(path1, path2) RESULT(joined_path)
|
||||
|
|
|
|||
|
|
@ -262,7 +262,7 @@ ${private_routines}$
|
|||
! **************************************************************************************************
|
||||
!> \brief returns the first element stored in the list
|
||||
!> \param sll the single linked list to get the element from
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> none
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -283,7 +283,7 @@ ${private_routines}$
|
|||
!> \param sll the single linked list to get the rest from
|
||||
!> \param iter how many times the call to rest should be iterated,
|
||||
!> defaults to 1; -1 means till end of the list.
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> none
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -328,7 +328,7 @@ ${private_routines}$
|
|||
! **************************************************************************************************
|
||||
!> \brief returns the length of the list
|
||||
!> \param sll the list you want to know the length of
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> none
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -360,7 +360,7 @@ ${private_routines}$
|
|||
!> \brief returns the element at the given index
|
||||
!> \param sll the list you get the element from
|
||||
!> \param index the position of the element (stating at 1)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> none
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -426,7 +426,7 @@ ${private_routines}$
|
|||
!> moves the iterator to the next element
|
||||
!> \param iterator iterator that moves along the list
|
||||
!> \param el_att the actual element (valid only if the function returns true)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> none
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -602,7 +602,7 @@ ${private_routines}$
|
|||
!> \brief returns a newly allocated array with the same contents as
|
||||
!> the linked list
|
||||
!> \param sll the list to trasform in array
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 07.2002 created [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
|
|||
|
|
@ -167,7 +167,7 @@ CONTAINS
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_default_logger_stack_size() RESULT(res)
|
||||
|
|
@ -227,7 +227,7 @@ CONTAINS
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief returns the default logger
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 4.2002 created [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -471,7 +471,7 @@ CONTAINS
|
|||
!> \param logger the logger you want to log in
|
||||
!> \param level describes the of the message: cp_fatal_level(3),
|
||||
!> cp_failure_level(2), cp_warning_level(1), cp_note_level(0).
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 4.2002 revised [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -501,7 +501,7 @@ CONTAINS
|
|||
!> returns a global logger (only the process with para_env%mepos==
|
||||
!> para_env%source should write to the global logger). Defaults to
|
||||
!> false
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 4.2002 revised [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -518,7 +518,7 @@ CONTAINS
|
|||
!> \brief returns the unit nr for the ionode (-1 on all other processors)
|
||||
!> skips as well checks if the procs calling this function is not the ionode
|
||||
!> \param logger the logger you want to log in
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2009 created [tlaino]
|
||||
!> \author Teodoro Laino
|
||||
|
|
@ -569,7 +569,7 @@ CONTAINS
|
|||
!> \param logger the logger you want info from
|
||||
!> \param local if you want the local unit nr (defaults to false)
|
||||
!> \param skip_not_ionode ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 4.2002 revised [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -773,7 +773,7 @@ CONTAINS
|
|||
!> (should be a variable length string, but that does not work with
|
||||
!> all the compilers)
|
||||
!> \param i the integer to convert
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 4.2002 revised [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -805,7 +805,7 @@ CONTAINS
|
|||
!> (should be a variable length string, but that does not work with
|
||||
!> all the compilers)
|
||||
!> \param val the number to convert
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 4.2002 revised [fawzi]
|
||||
!> \author Fawzi Mohamed
|
||||
|
|
@ -820,7 +820,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief convert a logical in a string ('T' or 'F')
|
||||
!> \param val the number to convert
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_logical_to_string(val) RESULT(res)
|
||||
|
|
|
|||
|
|
@ -42,7 +42,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \retval parent ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_parent(n) RESULT(parent)
|
||||
INTEGER, INTENT(IN) :: n
|
||||
|
|
@ -54,7 +54,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \retval child ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_left_child(n) RESULT(child)
|
||||
INTEGER, INTENT(IN) :: n
|
||||
|
|
@ -66,7 +66,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \retval child ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_right_child(n) RESULT(child)
|
||||
INTEGER, INTENT(IN) :: n
|
||||
|
|
@ -79,7 +79,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param heap ...
|
||||
!> \param n ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_value(heap, n) RESULT(value)
|
||||
TYPE(cp_heap_type), INTENT(IN) :: heap
|
||||
|
|
@ -93,7 +93,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param heap ...
|
||||
!> \param key ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_value_by_key(heap, key) RESULT(value)
|
||||
TYPE(cp_heap_type), INTENT(IN) :: heap
|
||||
|
|
|
|||
|
|
@ -121,7 +121,7 @@ CONTAINS
|
|||
!> \brief test for a certain result in the result_list
|
||||
!> \param results ...
|
||||
!> \param description ...
|
||||
!> \retval res_exist ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 10.2013
|
||||
!> \author Mandes
|
||||
|
|
|
|||
|
|
@ -674,7 +674,7 @@ CONTAINS
|
|||
!> \param basic_kind the kind of the unit of the value
|
||||
!> \param basic_unit the unit of the value
|
||||
!> \param power the power of the unit (defaults to 1)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_basic_unit_to_cp2k(value, basic_kind, basic_unit, power) RESULT(res)
|
||||
|
|
@ -842,7 +842,7 @@ CONTAINS
|
|||
!> \param basic_unit the unit of the value
|
||||
!> \param power the power of the unit (defaults to 1)
|
||||
!> \param accept_undefined ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_basic_unit_desc(basic_kind, basic_unit, power, accept_undefined) &
|
||||
|
|
@ -1071,7 +1071,7 @@ CONTAINS
|
|||
!> \param defaults defaults for the undefined units, optional
|
||||
!> \param accept_undefined if defaults is not present or is not associated
|
||||
!> whether undefined units should be accepted (defaults to false)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_unit_desc(unit, defaults, accept_undefined) &
|
||||
|
|
@ -1124,7 +1124,7 @@ CONTAINS
|
|||
!> \param defaults the defaults unit for those that are left free
|
||||
!> (cp_units_none)
|
||||
!> \param power the power of the unit (defaults to 1)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_unit_to_cp2k1(value, unit, defaults, power) RESULT(res)
|
||||
|
|
@ -1165,7 +1165,7 @@ CONTAINS
|
|||
!> \param defaults the defaults unit for those that are left free
|
||||
!> (cp_units_none)
|
||||
!> \param power the power of the unit (defaults to 1)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_unit_from_cp2k1(value, unit, defaults, power) RESULT(res)
|
||||
|
|
@ -1197,7 +1197,7 @@ CONTAINS
|
|||
!> \param defaults the defaults unit for those that are left free
|
||||
!> (cp_units_none)
|
||||
!> \param power the power of the unit (defaults to 1)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_unit_to_cp2k(value, unit_str, defaults, power) RESULT(res)
|
||||
|
|
@ -1230,7 +1230,7 @@ CONTAINS
|
|||
!> \param defaults the defaults unit for those that are left free
|
||||
!> (cp_units_none)
|
||||
!> \param power the power of the unit (defaults to 1)
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_unit_from_cp2k(value, unit_str, defaults, power) RESULT(res)
|
||||
|
|
@ -1260,7 +1260,7 @@ CONTAINS
|
|||
!> \brief returs true if the two units are compatible
|
||||
!> \param ref_unit ...
|
||||
!> \param unit ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author Teodoro Laino [tlaino] - 11.2007 - University of Zurich
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp_unit_compatible(ref_unit, unit) RESULT(res)
|
||||
|
|
|
|||
|
|
@ -161,7 +161,7 @@ END SUBROUTINE dict_${keytype}$_${valuetype}$_init
|
|||
! **************************************************************************************************
|
||||
!> \brief Test if the given dictionary has been initialized.
|
||||
!> \param dict ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -325,7 +325,7 @@ END SUBROUTINE change_capacity_${keytype}$_${valuetype}$
|
|||
!> \param dict ...
|
||||
!> \param key ...
|
||||
!> \param default_value ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -409,7 +409,7 @@ END SUBROUTINE dict_${keytype}$_${valuetype}$_del
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the number of key/value-items currently stored in the dictionary.
|
||||
!> \param dict ...
|
||||
!> \retval size ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -428,7 +428,7 @@ END FUNCTION dict_${keytype}$_${valuetype}$_size
|
|||
!> \brief Checks whether a given key is currently stored in the dictionary.
|
||||
!> \param dict ...
|
||||
!> \param key ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -467,7 +467,7 @@ END FUNCTION dict_${keytype}$_${valuetype}$_haskey
|
|||
!> \brief Returns a pointer to an array of all key/value-items stored in the dictionary.
|
||||
!> Caution: The caller is responsible for deallocating targeted array after usage.
|
||||
!> \param dict ...
|
||||
!> \retval items ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
|
|||
|
|
@ -29,7 +29,7 @@ ALL(${k1}$==${k2}$)
|
|||
!
|
||||
!> \brief generates the hash of a given string
|
||||
!> \param key a string of any length
|
||||
!> \retval hash ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2006 created [Joost VandeVondele]
|
||||
!> 12.2012 copied and adopted [ole]
|
||||
|
|
|
|||
|
|
@ -299,7 +299,7 @@ END SUBROUTINE CALERF
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval erf_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
#if defined(__F2008)
|
||||
FUNCTION cp2k_erf(x) RESULT(erf_val)
|
||||
|
|
@ -311,7 +311,7 @@ END SUBROUTINE CALERF
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval erf_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION erf(x) RESULT(erf_val)
|
||||
REAL(KIND=dp) :: x, erf_val
|
||||
|
|
@ -328,7 +328,7 @@ END SUBROUTINE CALERF
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval erfc_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
#if defined(__F2008)
|
||||
FUNCTION cp2k_erfc(x) RESULT(erfc_val)
|
||||
|
|
@ -340,7 +340,7 @@ END SUBROUTINE CALERF
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval erfc_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION erfc(x) RESULT(erfc_val)
|
||||
REAL(KIND=dp) :: x, erfc_val
|
||||
|
|
@ -357,7 +357,7 @@ END SUBROUTINE CALERF
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \retval erfcx_val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION erfcx(x) RESULT(erfcx_val)
|
||||
REAL(KIND=dp) :: x, erfcx_val
|
||||
|
|
|
|||
|
|
@ -181,7 +181,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param i ...
|
||||
!> \param Val ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION evalf(i, Val) RESULT(res)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -351,7 +351,7 @@ CONTAINS
|
|||
!
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \retval msg ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION EvalErrMsg() RESULT(msg)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -410,7 +410,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param c ...
|
||||
!> \retval n ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION OperatorIndex(c) RESULT(n)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -435,7 +435,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param str ...
|
||||
!> \retval n ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION MathFunctionIndex(str) RESULT(n)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -467,7 +467,7 @@ CONTAINS
|
|||
!> \param Var ...
|
||||
!> \param ibegin ...
|
||||
!> \param inext ...
|
||||
!> \retval n ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION VariableIndex(str, Var, ibegin, inext) RESULT(n)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -624,7 +624,7 @@ CONTAINS
|
|||
!> \param i ...
|
||||
!> \param F ...
|
||||
!> \param Var ...
|
||||
!> \retval n ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION MathItemIndex(i, F, Var) RESULT(n)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -657,7 +657,7 @@ CONTAINS
|
|||
!> \param F ...
|
||||
!> \param b ...
|
||||
!> \param e ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION CompletelyEnclosed(F, b, e) RESULT(res)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -803,7 +803,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param j ...
|
||||
!> \param F ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION IsBinaryOp(j, F) RESULT(res)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -858,7 +858,7 @@ CONTAINS
|
|||
!> \param ibegin ...
|
||||
!> \param inext ...
|
||||
!> \param error ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION RealNum(str, ibegin, inext, error) RESULT(res)
|
||||
!----- -------- --------- --------- --------- --------- --------- --------- -------
|
||||
|
|
@ -978,7 +978,7 @@ CONTAINS
|
|||
!> \param vals ...
|
||||
!> \param h ...
|
||||
!> \param err ...
|
||||
!> \retval derivative ...
|
||||
!> \return ...
|
||||
!> \author Main algorithm from Numerical Recipes
|
||||
!> Ridders, C.J.F. 1982 - Advances in Engineering Software, Vol.4, no. 2, pp. 75-76
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
|
|
@ -407,7 +407,7 @@ CONTAINS
|
|||
!> of F_n(t) values or for reference calculations.
|
||||
!> \param nmax ...
|
||||
!> \param t ...
|
||||
!> \retval f ...
|
||||
!> \return ...
|
||||
!> \date 07.01.1999
|
||||
!> \par Literature
|
||||
!> F. E. Harris, Int. J. Quant. Chem. 23, 1469 (1983)
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param string ...
|
||||
!> \param pattern ...
|
||||
!> \retval match ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
RECURSIVE FUNCTION string_match(string, pattern) RESULT(match)
|
||||
CHARACTER(len=*), INTENT(in) :: string, pattern
|
||||
|
|
|
|||
|
|
@ -57,7 +57,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_s1(array, mask) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:), INTENT(IN) :: array
|
||||
|
|
@ -92,7 +92,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_d1(array, mask) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: array
|
||||
|
|
@ -127,7 +127,7 @@ CONTAINS
|
|||
!> \brief computes the accurate sum of an array that is the element wise product of two input arrays.
|
||||
!> \param array1 array of real numbers
|
||||
!> \param array2 another array of real numbers
|
||||
!> \retval ks dot product
|
||||
!> \return dot product
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_dot_product_d1(array1, array2) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(in) :: array1, array2
|
||||
|
|
@ -151,7 +151,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_c1(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=sp), DIMENSION(:), INTENT(IN) :: array
|
||||
|
|
@ -186,7 +186,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_z1(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:), INTENT(IN) :: array
|
||||
|
|
@ -221,7 +221,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_s2(array, mask) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:, :), INTENT(IN) :: array
|
||||
|
|
@ -260,7 +260,7 @@ CONTAINS
|
|||
!> \brief computes the accurate sum of an array that is the element wise product of two input arrays.
|
||||
!> \param array1 2-D array of real numbers
|
||||
!> \param array2 another 2-D array of real numbers
|
||||
!> \retval ks dot product
|
||||
!> \return dot product
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_dot_product_s2(array1, array2) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:, :), INTENT(in) :: array1, array2
|
||||
|
|
@ -287,7 +287,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_d2(array, mask) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: array
|
||||
|
|
@ -326,7 +326,7 @@ CONTAINS
|
|||
!> \brief computes the accurate sum of an array that is the element wise product of two input arrays.
|
||||
!> \param array1 2-D array of real numbers
|
||||
!> \param array2 another 2-D array of real numbers
|
||||
!> \retval ks dot product
|
||||
!> \return dot product
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_dot_product_d2(array1, array2) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :), INTENT(in) :: array1, array2
|
||||
|
|
@ -353,7 +353,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_c2(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=sp), DIMENSION(:, :), INTENT(IN) :: array
|
||||
|
|
@ -392,7 +392,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_z2(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:, :), INTENT(IN) :: array
|
||||
|
|
@ -431,7 +431,7 @@ CONTAINS
|
|||
!> \brief computes the accurate sum of an array that is the element wise product of two input arrays.
|
||||
!> \param array1 2-D array of complex numbers
|
||||
!> \param array2 another 2-D array of complex numbers
|
||||
!> \retval ks dot product
|
||||
!> \return dot product
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_dot_product_z2(array1, array2) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:, :), INTENT(in) :: array1, array2
|
||||
|
|
@ -458,7 +458,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_s3(array, mask) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:, :, :), INTENT(IN) :: array
|
||||
|
|
@ -501,7 +501,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_d3(array, mask) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: array
|
||||
|
|
@ -548,7 +548,7 @@ CONTAINS
|
|||
!> \param mask the mask array
|
||||
!> \param th screening threshold: only array points where the value of mask is greater than th are
|
||||
!> included in the sum
|
||||
!> \retval ks the result of summation
|
||||
!> \return the result of summation
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_dot_product_masked_d3(array1, array2, mask, th) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN), &
|
||||
|
|
@ -579,7 +579,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_c3(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=sp), DIMENSION(:, :, :), INTENT(IN) :: array
|
||||
|
|
@ -622,7 +622,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_z3(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: array
|
||||
|
|
@ -665,7 +665,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_s4(array, mask) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:, :, :, :), INTENT(IN) :: array
|
||||
|
|
@ -713,7 +713,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_d4(array, mask) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :, :, :), INTENT(IN) :: array
|
||||
|
|
@ -761,7 +761,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_c4(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=sp), DIMENSION(:, :, :, :), &
|
||||
|
|
@ -810,7 +810,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_z4(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:, :, :, :), &
|
||||
|
|
@ -859,7 +859,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_s5(array, mask) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:, :, :, :, :), &
|
||||
|
|
@ -912,7 +912,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_d5(array, mask) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :, :, :, :), &
|
||||
|
|
@ -965,7 +965,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_c5(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=sp), DIMENSION(:, :, :, :, :), &
|
||||
|
|
@ -1018,7 +1018,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_z5(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:, :, :, :, :), &
|
||||
|
|
@ -1071,7 +1071,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_s6(array, mask) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:, :, :, :, :, :), &
|
||||
|
|
@ -1128,7 +1128,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_d6(array, mask) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :, :, :, :, :), &
|
||||
|
|
@ -1185,7 +1185,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_c6(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=sp), DIMENSION(:, :, :, :, :, :), &
|
||||
|
|
@ -1242,7 +1242,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_z6(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:, :, :, :, :, :), &
|
||||
|
|
@ -1299,7 +1299,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_s7(array, mask) RESULT(ks)
|
||||
REAL(KIND=sp), DIMENSION(:, :, :, :, :, :, :), &
|
||||
|
|
@ -1360,7 +1360,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_d7(array, mask) RESULT(ks)
|
||||
REAL(KIND=dp), DIMENSION(:, :, :, :, :, :, :), &
|
||||
|
|
@ -1421,7 +1421,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_c7(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=sp), DIMENSION(:, :, :, :, :, :, :), &
|
||||
|
|
@ -1482,7 +1482,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param mask ...
|
||||
!> \retval ks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kahan_sum_z7(array, mask) RESULT(ks)
|
||||
COMPLEX(KIND=dp), DIMENSION(:, :, :, :, :, :, :), &
|
||||
|
|
|
|||
|
|
@ -100,7 +100,7 @@ CONTAINS
|
|||
!> angular momentum quantnum number l or size n.
|
||||
!> \param l ...
|
||||
!> \param n ...
|
||||
!> \retval number_of_lebedev_grid ...
|
||||
!> \return ...
|
||||
!> \date 05.05.99
|
||||
!> \par Variables
|
||||
!> \author Matthias Krack
|
||||
|
|
|
|||
|
|
@ -55,7 +55,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Test if the given list has been initialized.
|
||||
!> \param list ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -214,7 +214,7 @@ END SUBROUTINE list_${valuetype}$_insert
|
|||
!> \brief Returns the last element in the list.
|
||||
!> Is equivalent to: list_${valuetype}$_get(list, list_${valuetype}$_size(list))
|
||||
!> \param list ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -239,7 +239,7 @@ END FUNCTION list_${valuetype}$_peek
|
|||
!> call list_${valuetype}$_del(list, list_${valuetype}$_size(list))
|
||||
!>
|
||||
!> \param list ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -286,7 +286,7 @@ END SUBROUTINE list_${valuetype}$_clear
|
|||
!> \brief Returns the value at the given position from the list.
|
||||
!> \param list ...
|
||||
!> \param pos Position in the list - musst fulfill 0 < pos < list_size+1 .
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
@ -340,7 +340,7 @@ END SUBROUTINE list_${valuetype}$_del
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the current size of the list.
|
||||
!> \param list ...
|
||||
!> \retval size ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 12.2012 created [ole]
|
||||
!> \author Ole Schuett
|
||||
|
|
|
|||
|
|
@ -87,9 +87,9 @@ CONTAINS
|
|||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \param order ...
|
||||
!> \retval order =0 : f(x)
|
||||
!> \retval order =1 : f'(x)
|
||||
!> \retval order =2 : f"(x)
|
||||
!> \return =0 : f(x)
|
||||
!> \return =1 : f'(x)
|
||||
!> \return =2 : f"(x)
|
||||
! **************************************************************************************************
|
||||
FUNCTION pswitch(x, a, b, order) RESULT(fx)
|
||||
REAL(KIND=dp) :: x, a, b
|
||||
|
|
@ -140,7 +140,7 @@ CONTAINS
|
|||
!> \brief determins if a value is not normal (e.g. for Inf and Nan)
|
||||
!> based on IO to work also under optimization.
|
||||
!> \param a input value
|
||||
!> \retval abnormal_value TRUE for NaN and Inf
|
||||
!> \return TRUE for NaN and Inf
|
||||
! **************************************************************************************************
|
||||
LOGICAL FUNCTION abnormal_value(a)
|
||||
REAL(KIND=dp) :: a
|
||||
|
|
@ -161,7 +161,7 @@ CONTAINS
|
|||
!> The angle is returned in radians.
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval angle_ab ...
|
||||
!> \return ...
|
||||
!> \date 14.10.1998
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -192,7 +192,7 @@ CONTAINS
|
|||
!> otherwise zero is returned.
|
||||
!> \param n ...
|
||||
!> \param k ...
|
||||
!> \retval n_over_k ...
|
||||
!> \return ...
|
||||
!> \date 08.03.1999
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -214,7 +214,7 @@ CONTAINS
|
|||
!> \brief Calculates the multinomial coefficients
|
||||
!> \param n ...
|
||||
!> \param k ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION multinomial(n, k) RESULT(res)
|
||||
|
|
@ -285,7 +285,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the determinante of the 3x3 matrix a.
|
||||
!> \param a ...
|
||||
!> \retval det_a ...
|
||||
!> \return ...
|
||||
!> \date 13.03.2004
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -305,7 +305,7 @@ CONTAINS
|
|||
!> \param a1 ...
|
||||
!> \param a2 ...
|
||||
!> \param a3 ...
|
||||
!> \retval det_a ...
|
||||
!> \return ...
|
||||
!> \date 13.03.2004
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -426,7 +426,7 @@ CONTAINS
|
|||
!> \param ab ...
|
||||
!> \param bc ...
|
||||
!> \param cd ...
|
||||
!> \retval dihedral_angle_abcd ...
|
||||
!> \return ...
|
||||
!> \date 13.03.2004
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -451,7 +451,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Return the diagonal elements of matrix a as a vector.
|
||||
!> \param a ...
|
||||
!> \retval a_diag ...
|
||||
!> \return ...
|
||||
!> \date 20.11.1998
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -474,7 +474,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the inverse of the 3 x 3 matrix a.
|
||||
!> \param a ...
|
||||
!> \retval a_inv ...
|
||||
!> \return ...
|
||||
!> \date 13.03.2004
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -1068,7 +1068,7 @@ CONTAINS
|
|||
!> normal vector b. The reflected vector a is stored in a_mirror.
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval a_mirror ...
|
||||
!> \return ...
|
||||
!> \date 16.10.1998
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -1107,7 +1107,7 @@ CONTAINS
|
|||
!> \param a ...
|
||||
!> \param phi ...
|
||||
!> \param b ...
|
||||
!> \retval a_rot ...
|
||||
!> \return ...
|
||||
!> \date 16.10.1998
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -1249,7 +1249,7 @@ CONTAINS
|
|||
!> \brief Calculation of the vector product c = a x b.
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval c ...
|
||||
!> \return ...
|
||||
!> \date 16.10.1998
|
||||
!> \author MK
|
||||
!> \version 1.0
|
||||
|
|
@ -1268,7 +1268,7 @@ CONTAINS
|
|||
!> \brief computes the greatest common divisor of two number
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval gcd ...
|
||||
!> \return ...
|
||||
!> \author Joost VandeVondele
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION gcd(a, b)
|
||||
|
|
@ -1303,7 +1303,7 @@ CONTAINS
|
|||
!> \brief computes the least common multiplier of two numbers
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval lcm ...
|
||||
!> \return ...
|
||||
!> \author Joost VandeVondele
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION lcm(a, b)
|
||||
|
|
@ -1325,7 +1325,7 @@ CONTAINS
|
|||
!> \brief computes the exponential integral
|
||||
!> Ei(x) = Int(exp(-x*t)/t,t=1..infinity) x>0
|
||||
!> \param x ...
|
||||
!> \retval ei ...
|
||||
!> \return ...
|
||||
!> \author JGH (adapted from Numerical recipies)
|
||||
! **************************************************************************************************
|
||||
FUNCTION ei(x)
|
||||
|
|
@ -1378,7 +1378,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param mat1 ...
|
||||
!> \param mat2 ...
|
||||
!> \retval matmul_3x3 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION matmul_3x3(mat1, mat2)
|
||||
REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: mat1, mat2
|
||||
|
|
@ -1415,7 +1415,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param vec1 ...
|
||||
!> \param vec2 ...
|
||||
!> \retval dotprod_3d ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dotprod_3d(vec1, vec2)
|
||||
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: vec1, vec2
|
||||
|
|
@ -1430,7 +1430,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mat ...
|
||||
!> \retval transpose_3d ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION transpose_3d(mat)
|
||||
REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: mat
|
||||
|
|
@ -1451,7 +1451,7 @@ CONTAINS
|
|||
!> Note: Ei(-x) = -E1(x)
|
||||
!> \param n ...
|
||||
!> \param x ...
|
||||
!> \retval expint ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 05.2007 Created
|
||||
!> \author Manuel Guidon (adapted from Numerical recipies)
|
||||
|
|
|
|||
|
|
@ -959,7 +959,7 @@ CONTAINS
|
|||
!> \param rng_stream ...
|
||||
!> \param low ...
|
||||
!> \param high ...
|
||||
!> \retval u ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION next_integer_random_number(rng_stream, low, high) RESULT(u)
|
||||
|
||||
|
|
@ -989,7 +989,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param rng_stream ...
|
||||
!> \param variance ...
|
||||
!> \retval u ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION next_real_random_number(rng_stream, variance) RESULT(u)
|
||||
|
||||
|
|
@ -1049,7 +1049,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param seed ...
|
||||
!> \retval next_seed ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION next_rng_seed(seed) RESULT(next_seed)
|
||||
|
||||
|
|
@ -1264,7 +1264,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param rng_stream ...
|
||||
!> \retval u ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION rn32(rng_stream) RESULT(u)
|
||||
|
||||
|
|
@ -1312,7 +1312,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param rng_stream ...
|
||||
!> \retval u ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION rn53(rng_stream) RESULT(u)
|
||||
|
||||
|
|
|
|||
|
|
@ -486,7 +486,7 @@ CONTAINS
|
|||
!> on return it is updated, so that succesive calls give succesive fields
|
||||
!> \param ISI_record ...
|
||||
!> \param iline_start ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 08.2007 created [Joost VandeVondele]
|
||||
! **************************************************************************************************
|
||||
|
|
@ -522,7 +522,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \param iline_start ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_next_title(ISI_record,iline_start) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -554,7 +554,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_source(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -582,7 +582,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_year(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -600,7 +600,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_month(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -618,7 +618,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_day(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -644,7 +644,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_volume(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -662,7 +662,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_issue(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -680,7 +680,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_pages(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
@ -710,7 +710,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param key ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_citation_key(key) RESULT(res)
|
||||
INTEGER :: key
|
||||
|
|
@ -726,7 +726,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param ISI_record ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_epoch(ISI_record) RESULT(res)
|
||||
CHARACTER(LEN=ISI_length), DIMENSION(:), POINTER :: ISI_record
|
||||
|
|
|
|||
|
|
@ -146,7 +146,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param m1 ...
|
||||
!> \param m2 ...
|
||||
!> \retval m ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION getm(m1, m2) RESULT(m)
|
||||
INTEGER, INTENT(IN) :: m1, m2
|
||||
|
|
@ -172,7 +172,7 @@ CONTAINS
|
|||
!> \param m1 ...
|
||||
!> \param m2 ...
|
||||
!> \param m ...
|
||||
!> \retval f ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_factor(m1, m2, m) RESULT(f)
|
||||
INTEGER, INTENT(IN) :: m1, m2, m
|
||||
|
|
@ -297,7 +297,7 @@ CONTAINS
|
|||
!> \param m2 ...
|
||||
!> \param lp ...
|
||||
!> \param mp ...
|
||||
!> \retval cgc ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION cgc(l1, m1, l2, m2, lp, mp)
|
||||
INTEGER, INTENT(IN) :: l1, m1, l2, m2, lp, mp
|
||||
|
|
@ -359,7 +359,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \retval fval ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION sfac(n) RESULT(fval)
|
||||
INTEGER :: n
|
||||
|
|
@ -385,7 +385,7 @@ CONTAINS
|
|||
!> \param m1 ...
|
||||
!> \param l2 ...
|
||||
!> \param m2 ...
|
||||
!> \retval ind ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION order(l1, m1, l2, m2) RESULT(ind)
|
||||
INTEGER, INTENT(IN) :: l1, m1, l2, m2
|
||||
|
|
@ -1200,7 +1200,7 @@ CONTAINS
|
|||
!> \param x ...
|
||||
!> \param l ...
|
||||
!> \param m ...
|
||||
!> \retval plm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION legendre(x, l, m) RESULT(plm)
|
||||
|
||||
|
|
@ -1346,7 +1346,7 @@ CONTAINS
|
|||
!> \param x ...
|
||||
!> \param l ...
|
||||
!> \param m ...
|
||||
!> \retval dplm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dlegendre(x, l, m) RESULT(dplm)
|
||||
REAL(KIND=dp), INTENT(IN) :: x
|
||||
|
|
@ -1479,7 +1479,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \param l ...
|
||||
!> \retval dPof1 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dPof1(x, l)
|
||||
|
||||
|
|
@ -1542,7 +1542,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \param k ...
|
||||
!> \retval choose ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION choose(n, k)
|
||||
|
||||
|
|
@ -1562,7 +1562,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param c ...
|
||||
!> \param s ...
|
||||
!> \retval cosn ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION cosn(n, c, s)
|
||||
|
||||
|
|
@ -1610,7 +1610,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param c ...
|
||||
!> \param s ...
|
||||
!> \retval dcosn_dcp ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dcosn_dcp(n, c, s)
|
||||
|
||||
|
|
@ -1646,7 +1646,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param c ...
|
||||
!> \param s ...
|
||||
!> \retval dcosn_dsp ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dcosn_dsp(n, c, s)
|
||||
|
||||
|
|
@ -1681,7 +1681,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param c ...
|
||||
!> \param s ...
|
||||
!> \retval sinn ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION sinn(n, c, s)
|
||||
|
||||
|
|
@ -1728,7 +1728,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param c ...
|
||||
!> \param s ...
|
||||
!> \retval dsinn_dcp ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dsinn_dcp(n, c, s)
|
||||
|
||||
|
|
@ -1764,7 +1764,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param c ...
|
||||
!> \param s ...
|
||||
!> \retval dsinn_dsp ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dsinn_dsp(n, c, s)
|
||||
|
||||
|
|
|
|||
|
|
@ -44,7 +44,7 @@ CONTAINS
|
|||
!> \param x ...
|
||||
!> \param y ...
|
||||
!> \param xnew ...
|
||||
!> \retval ynew ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION spline3(x, y, xnew) RESULT(ynew)
|
||||
! Takes the function values 'y' on the grid 'x' and returns new values 'ynew'
|
||||
|
|
@ -290,7 +290,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \param xi ...
|
||||
!> \retval i1 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
INTEGER FUNCTION iix(x, xi) RESULT(i1)
|
||||
! Returns index i of interval [xi(i),xi(i+1)] containing x in mesh xi,
|
||||
|
|
@ -343,7 +343,7 @@ CONTAINS
|
|||
!> \param x ...
|
||||
!> \param xi ...
|
||||
!> \param i_min ...
|
||||
!> \retval ip ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
INTEGER FUNCTION iixmin(x, xi, i_min) RESULT(ip)
|
||||
! Just like iix, but assumes that x >= xi(i_min)
|
||||
|
|
@ -364,7 +364,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param x1 ...
|
||||
!> \param xn ...
|
||||
!> \retval iixun ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION iixun(x, n, x1, xn)
|
||||
! Returns index i of interval [x(i),x(i+1)] containing x in uniform mesh defined by
|
||||
|
|
@ -401,7 +401,7 @@ CONTAINS
|
|||
!> \param x1 ...
|
||||
!> \param alpha ...
|
||||
!> \param beta ...
|
||||
!> \retval iixexp ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION iixexp(x, n, x1, alpha, beta)
|
||||
! Returns index i of interval [x(i),x(i+1)] containing x in exponential mesh defined by
|
||||
|
|
@ -441,7 +441,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \param c ...
|
||||
!> \retval poly3 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION poly3(x, c)
|
||||
! returns value of polynomial \sum_{i=1}^4 c(i) (x-c(0))^(i-1)
|
||||
|
|
@ -463,7 +463,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \param c ...
|
||||
!> \retval dpoly3 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dpoly3(x, c)
|
||||
! returns 1st derivative of polynomial \sum_{i=1}^4 c(i) (x-c(0))^(i-1)
|
||||
|
|
@ -485,7 +485,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \param c ...
|
||||
!> \retval d2poly3 ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION d2poly3(x, c)
|
||||
! returns 2nd derivative of polynomial \sum_{i=1}^4 c(i) (x-c(0))^(i-1)
|
||||
|
|
|
|||
|
|
@ -58,7 +58,7 @@ CONTAINS
|
|||
!> \brief returns a unique id for a given string, and stores the string for
|
||||
!> later retrieval using the id.
|
||||
!> \param str the string to be stored (default_string_length)
|
||||
!> \retval id ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2006 created [Joost VandeVondele]
|
||||
!> \note
|
||||
|
|
@ -102,7 +102,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief returns the string associated with a given id
|
||||
!> \param id the id to be converted into a string
|
||||
!> \retval str ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2006 created [Joost VandeVondele]
|
||||
!> \note
|
||||
|
|
@ -128,7 +128,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief converts a string in a string of default_string_length
|
||||
!> \param str ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2006 created [Joost VandeVondele]
|
||||
!> \note
|
||||
|
|
@ -204,7 +204,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief generates the hash of a string and the index in the table
|
||||
!> \param key a string of any length
|
||||
!> \retval hash_index ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2006 created [Joost VandeVondele]
|
||||
!> \note
|
||||
|
|
|
|||
|
|
@ -99,7 +99,7 @@ CONTAINS
|
|||
!> It is case sensitive, apart from typos.
|
||||
!> \param string ...
|
||||
!> \param typo_string ...
|
||||
!> \retval match ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 02.2006 created [Joost VandeVondele]
|
||||
!> \note
|
||||
|
|
@ -153,7 +153,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Converts a character-array into a string
|
||||
!> \param array ...
|
||||
!> \retval string ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 10.2013 created [Ole Schuett]
|
||||
! **************************************************************************************************
|
||||
|
|
@ -172,7 +172,7 @@ CONTAINS
|
|||
!> \brief converts a bunch of strings of different length to an array of
|
||||
!> strings of the same length
|
||||
!> \param s1 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 11.2004 created [Joost VandeVondele ]
|
||||
!> \note
|
||||
|
|
@ -190,7 +190,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param s1 ...
|
||||
!> \param s2 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_2(s1, s2) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2
|
||||
|
|
@ -204,7 +204,7 @@ CONTAINS
|
|||
!> \param s1 ...
|
||||
!> \param s2 ...
|
||||
!> \param s3 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_3(s1, s2, s3) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3
|
||||
|
|
@ -219,7 +219,7 @@ CONTAINS
|
|||
!> \param s2 ...
|
||||
!> \param s3 ...
|
||||
!> \param s4 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_4(s1, s2, s3, s4) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4
|
||||
|
|
@ -235,7 +235,7 @@ CONTAINS
|
|||
!> \param s3 ...
|
||||
!> \param s4 ...
|
||||
!> \param s5 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_5(s1, s2, s3, s4, s5) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5
|
||||
|
|
@ -252,7 +252,7 @@ CONTAINS
|
|||
!> \param s4 ...
|
||||
!> \param s5 ...
|
||||
!> \param s6 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_6(s1, s2, s3, s4, s5, s6) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6
|
||||
|
|
@ -270,7 +270,7 @@ CONTAINS
|
|||
!> \param s5 ...
|
||||
!> \param s6 ...
|
||||
!> \param s7 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_7(s1, s2, s3, s4, s5, s6, s7) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7
|
||||
|
|
@ -289,7 +289,7 @@ CONTAINS
|
|||
!> \param s6 ...
|
||||
!> \param s7 ...
|
||||
!> \param s8 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_8(s1, s2, s3, s4, s5, s6, s7, s8) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8
|
||||
|
|
@ -310,7 +310,7 @@ CONTAINS
|
|||
!> \param s7 ...
|
||||
!> \param s8 ...
|
||||
!> \param s9 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_9(s1, s2, s3, s4, s5, s6, s7, s8, s9) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8, s9
|
||||
|
|
@ -332,7 +332,7 @@ CONTAINS
|
|||
!> \param s8 ...
|
||||
!> \param s9 ...
|
||||
!> \param s10 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_10(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8, s9, s10
|
||||
|
|
@ -355,7 +355,7 @@ CONTAINS
|
|||
!> \param s9 ...
|
||||
!> \param s10 ...
|
||||
!> \param s11 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_11(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, &
|
||||
|
|
@ -380,7 +380,7 @@ CONTAINS
|
|||
!> \param s10 ...
|
||||
!> \param s11 ...
|
||||
!> \param s12 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_12(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, &
|
||||
|
|
@ -406,7 +406,7 @@ CONTAINS
|
|||
!> \param s11 ...
|
||||
!> \param s12 ...
|
||||
!> \param s13 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_13(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, &
|
||||
|
|
@ -433,7 +433,7 @@ CONTAINS
|
|||
!> \param s12 ...
|
||||
!> \param s13 ...
|
||||
!> \param s14 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_14(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, &
|
||||
|
|
@ -461,7 +461,7 @@ CONTAINS
|
|||
!> \param s13 ...
|
||||
!> \param s14 ...
|
||||
!> \param s15 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_15(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15) RESULT(a)
|
||||
CHARACTER(LEN=*), INTENT(IN) :: s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, &
|
||||
|
|
@ -491,7 +491,7 @@ CONTAINS
|
|||
!> \param s14 ...
|
||||
!> \param s15 ...
|
||||
!> \param s16 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_16(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16) RESULT(a)
|
||||
|
|
@ -523,7 +523,7 @@ CONTAINS
|
|||
!> \param s15 ...
|
||||
!> \param s16 ...
|
||||
!> \param s17 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_17(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17) RESULT(a)
|
||||
|
|
@ -556,7 +556,7 @@ CONTAINS
|
|||
!> \param s16 ...
|
||||
!> \param s17 ...
|
||||
!> \param s18 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_18(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18) RESULT(a)
|
||||
|
|
@ -590,7 +590,7 @@ CONTAINS
|
|||
!> \param s17 ...
|
||||
!> \param s18 ...
|
||||
!> \param s19 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_19(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19) RESULT(a)
|
||||
|
|
@ -626,7 +626,7 @@ CONTAINS
|
|||
!> \param s18 ...
|
||||
!> \param s19 ...
|
||||
!> \param s20 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_20(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20) RESULT(a)
|
||||
|
|
@ -663,7 +663,7 @@ CONTAINS
|
|||
!> \param s19 ...
|
||||
!> \param s20 ...
|
||||
!> \param s21 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_21(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21) RESULT(a)
|
||||
|
|
@ -702,7 +702,7 @@ CONTAINS
|
|||
!> \param s20 ...
|
||||
!> \param s21 ...
|
||||
!> \param s22 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_22(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22) RESULT(a)
|
||||
|
|
@ -742,7 +742,7 @@ CONTAINS
|
|||
!> \param s21 ...
|
||||
!> \param s22 ...
|
||||
!> \param s23 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_23(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23) RESULT(a)
|
||||
|
|
@ -783,7 +783,7 @@ CONTAINS
|
|||
!> \param s22 ...
|
||||
!> \param s23 ...
|
||||
!> \param s24 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_24(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24) RESULT(a)
|
||||
|
|
@ -825,7 +825,7 @@ CONTAINS
|
|||
!> \param s23 ...
|
||||
!> \param s24 ...
|
||||
!> \param s25 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_25(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25) RESULT(a)
|
||||
|
|
@ -868,7 +868,7 @@ CONTAINS
|
|||
!> \param s24 ...
|
||||
!> \param s25 ...
|
||||
!> \param s26 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_26(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26) RESULT(a)
|
||||
|
|
@ -913,7 +913,7 @@ CONTAINS
|
|||
!> \param s25 ...
|
||||
!> \param s26 ...
|
||||
!> \param s27 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_27(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27) RESULT(a)
|
||||
|
|
@ -960,7 +960,7 @@ CONTAINS
|
|||
!> \param s26 ...
|
||||
!> \param s27 ...
|
||||
!> \param s28 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_28(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28) RESULT(a)
|
||||
|
|
@ -1008,7 +1008,7 @@ CONTAINS
|
|||
!> \param s27 ...
|
||||
!> \param s28 ...
|
||||
!> \param s29 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_29(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29) RESULT(a)
|
||||
|
|
@ -1057,7 +1057,7 @@ CONTAINS
|
|||
!> \param s28 ...
|
||||
!> \param s29 ...
|
||||
!> \param s30 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_30(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30) RESULT(a)
|
||||
|
|
@ -1107,7 +1107,7 @@ CONTAINS
|
|||
!> \param s29 ...
|
||||
!> \param s30 ...
|
||||
!> \param s31 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_31(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31) RESULT(a)
|
||||
|
|
@ -1158,7 +1158,7 @@ CONTAINS
|
|||
!> \param s30 ...
|
||||
!> \param s31 ...
|
||||
!> \param s32 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_32(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32) RESULT(a)
|
||||
|
|
@ -1210,7 +1210,7 @@ CONTAINS
|
|||
!> \param s31 ...
|
||||
!> \param s32 ...
|
||||
!> \param s33 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_33(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32, &
|
||||
|
|
@ -1266,7 +1266,7 @@ CONTAINS
|
|||
!> \param s32 ...
|
||||
!> \param s33 ...
|
||||
!> \param s34 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_34(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32, &
|
||||
|
|
@ -1323,7 +1323,7 @@ CONTAINS
|
|||
!> \param s33 ...
|
||||
!> \param s34 ...
|
||||
!> \param s35 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_35(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32, &
|
||||
|
|
@ -1381,7 +1381,7 @@ CONTAINS
|
|||
!> \param s34 ...
|
||||
!> \param s35 ...
|
||||
!> \param s36 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_36(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32, &
|
||||
|
|
@ -1438,7 +1438,7 @@ CONTAINS
|
|||
!> \param s35 ...
|
||||
!> \param s36 ...
|
||||
!> \param s37 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_37(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32, &
|
||||
|
|
@ -1496,7 +1496,7 @@ CONTAINS
|
|||
!> \param s36 ...
|
||||
!> \param s37 ...
|
||||
!> \param s38 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_38(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32, &
|
||||
|
|
@ -1555,7 +1555,7 @@ CONTAINS
|
|||
!> \param s37 ...
|
||||
!> \param s38 ...
|
||||
!> \param s39 ...
|
||||
!> \retval a ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION s2a_39(s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15, &
|
||||
s16, s17, s18, s19, s20, s21, s22, s23, s24, s25, s26, s27, s28, s29, s30, s31, s32, &
|
||||
|
|
@ -1718,7 +1718,7 @@ CONTAINS
|
|||
!> ltu is true.
|
||||
!> \param inp_string ...
|
||||
!> \param ltu ...
|
||||
!> \retval out_string ...
|
||||
!> \return ...
|
||||
!> \date 10.03.2005
|
||||
!> \par History
|
||||
!> - Enable the use of HTML entity names (06.03.13,MK)
|
||||
|
|
@ -1916,7 +1916,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param str1 ...
|
||||
!> \param str2 ...
|
||||
!> \retval equal ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION str_comp(str1, str2) RESULT(equal)
|
||||
|
||||
|
|
@ -1937,7 +1937,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief returns .true. if the character passed is a whitespace char.
|
||||
!> \param testchar ...
|
||||
!> \retval resval ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 02.2008 created, AK
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
|
|
@ -138,7 +138,7 @@ CONTAINS
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief returns the current timer env from the stack
|
||||
!> \retval timer_env ...
|
||||
!> \return ...
|
||||
!> \author fawzi
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_timer_env() RESULT(timer_env)
|
||||
|
|
@ -459,7 +459,7 @@ CONTAINS
|
|||
!> If no routine with given name is found in timer_env%routine_names
|
||||
!> then a new entiry is created.
|
||||
!> \param routineN ...
|
||||
!> \retval routine_id ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION routine_name2id(routineN) RESULT(routine_id)
|
||||
|
|
|
|||
|
|
@ -50,7 +50,7 @@ CONTAINS
|
|||
!> of x was found.
|
||||
!> \param array ...
|
||||
!> \param x ...
|
||||
!> \retval x_index ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> Derived from the locate function described in
|
||||
!> Numerical Recipes in Fortran 90 (09.01.2004,MK)
|
||||
|
|
@ -203,7 +203,7 @@ CONTAINS
|
|||
!> \param m ...
|
||||
!> \param n ...
|
||||
!> \param me ...
|
||||
!> \retval nlim ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_limit(m, n, me) RESULT(nlim)
|
||||
INTEGER, INTENT(IN) :: m, n, me
|
||||
|
|
|
|||
|
|
@ -853,7 +853,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Function that returns whether all was okay or not
|
||||
!> \param info Structure holding information on the XML-file
|
||||
!> \retval xml_ok .true. if there was no error, .false. otherwise
|
||||
!> \return .true. if there was no error, .false. otherwise
|
||||
! **************************************************************************************************
|
||||
LOGICAL FUNCTION xml_ok(info)
|
||||
TYPE(XML_PARSE), INTENT(in) :: info
|
||||
|
|
@ -867,7 +867,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Function that returns whether there was an error
|
||||
!> \param info Structure holding information on the XML-file
|
||||
!> \retval xml_error .true. if there was an error, .false. if there was none
|
||||
!> \return .true. if there was an error, .false. if there was none
|
||||
! **************************************************************************************************
|
||||
LOGICAL FUNCTION xml_error(info)
|
||||
TYPE(XML_PARSE), INTENT(in) :: info
|
||||
|
|
@ -880,7 +880,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Function that returns whether data were truncated or not
|
||||
!> \param info Structure holding information on the XML-file
|
||||
!> \retval xml_data_trunc .true. if data were truncated, .false. otherwise
|
||||
!> \return .true. if data were truncated, .false. otherwise
|
||||
! **************************************************************************************************
|
||||
LOGICAL FUNCTION xml_data_trunc(info)
|
||||
TYPE(XML_PARSE), INTENT(in) :: info
|
||||
|
|
@ -894,7 +894,7 @@ CONTAINS
|
|||
!> \param no_attribs ...
|
||||
!> \param name ...
|
||||
!> \param value ...
|
||||
!> \retval xml_find_attrib ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
INTEGER FUNCTION xml_find_attrib(attribs, no_attribs, name, value)
|
||||
CHARACTER(len=*), DIMENSION(:, :) :: attribs
|
||||
|
|
|
|||
|
|
@ -915,7 +915,7 @@ CONTAINS
|
|||
!> \param roll ...
|
||||
!> \param rmat ...
|
||||
!> \param imass ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> Teodoro Laino [teo] created 04.2006
|
||||
!> \author Teodoro Laino [tlaino]
|
||||
|
|
@ -966,7 +966,7 @@ CONTAINS
|
|||
!> \param veps ...
|
||||
!> \param rmat ...
|
||||
!> \param particles ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> Teodoro Laino [teo] created 04.2006
|
||||
!> \author Teodoro Laino [tlaino]
|
||||
|
|
|
|||
|
|
@ -81,7 +81,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief list all compile time options that influence the capabilities of cp2k.
|
||||
!> All new flags should be added here (and be unique grep-able)
|
||||
!> \retval flags ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION cp2k_flags() RESULT(flags)
|
||||
CHARACTER(len=10*default_string_length) :: flags
|
||||
|
|
|
|||
|
|
@ -446,7 +446,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param x ...
|
||||
!> \param r ...
|
||||
!> \retval y ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION kp_apply_operation(x, r) RESULT(y)
|
||||
REAL(KIND=dp), INTENT(IN) :: x(3)
|
||||
|
|
|
|||
|
|
@ -72,7 +72,7 @@ CONTAINS
|
|||
!> \param ndeg ...
|
||||
!> \param taut ...
|
||||
!> \param rng_stream ...
|
||||
!> \retval my_res ...
|
||||
!> \return ...
|
||||
!> \date 09.2007
|
||||
!> \author Giovanni Bussi - ETH Zurich, Lugano 10.2007
|
||||
! **************************************************************************************************
|
||||
|
|
@ -117,7 +117,7 @@ CONTAINS
|
|||
!> (i.e. equivalent to summing the square of the return values of nn calls to gasdev)
|
||||
!> \param nn ...
|
||||
!> \param rng_stream ...
|
||||
!> \retval sum_gauss ...
|
||||
!> \return ...
|
||||
!> \date 09.2007
|
||||
!> \author Teo - University of Zurich
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
|
|
@ -147,7 +147,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief size of a polynomial in x up to the given degree
|
||||
!> \param maxgrad ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION poly_size1(maxgrad) RESULT(res)
|
||||
INTEGER, INTENT(in) :: maxgrad
|
||||
|
|
@ -159,7 +159,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief size of a polynomial in x,y up to the given degree
|
||||
!> \param maxgrad ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION poly_size2(maxgrad) RESULT(res)
|
||||
INTEGER, INTENT(in) :: maxgrad
|
||||
|
|
@ -171,7 +171,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief size of a polynomial in x,y,z up to the given degree
|
||||
!> \param maxgrad ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION poly_size3(maxgrad) RESULT(res)
|
||||
INTEGER, INTENT(in) :: maxgrad
|
||||
|
|
@ -183,7 +183,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief max grad for a polynom of the given size
|
||||
!> \param n ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION grad_size1(n) RESULT(res)
|
||||
INTEGER, INTENT(in) :: n
|
||||
|
|
@ -195,7 +195,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief max grad for a polynom of the given size
|
||||
!> \param n ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION grad_size2(n) RESULT(res)
|
||||
INTEGER, INTENT(in) :: n
|
||||
|
|
@ -207,7 +207,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief max grad for a polynom of the given size
|
||||
!> \param n ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION grad_size3(n) RESULT(res)
|
||||
INTEGER, INTENT(in) :: n
|
||||
|
|
@ -228,7 +228,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief 0-based index of monomial of the given degree
|
||||
!> \param i ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_index1(i) RESULT(res)
|
||||
INTEGER, INTENT(in) :: i
|
||||
|
|
@ -241,7 +241,7 @@ CONTAINS
|
|||
!> \brief 0-based index of monomial of the given degree
|
||||
!> \param i ...
|
||||
!> \param j ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_index2(i, j) RESULT(res)
|
||||
INTEGER, INTENT(in) :: i, j
|
||||
|
|
@ -258,7 +258,7 @@ CONTAINS
|
|||
!> \param i ...
|
||||
!> \param j ...
|
||||
!> \param k ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_index3(i, j, k) RESULT(res)
|
||||
INTEGER, INTENT(in) :: i, j, k
|
||||
|
|
@ -274,7 +274,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief exponents of the monomial at the given 0-based index
|
||||
!> \param ii ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_exp1(ii) RESULT(res)
|
||||
INTEGER, INTENT(in) :: ii
|
||||
|
|
@ -286,7 +286,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief exponents of the monomial at the given 0-based index
|
||||
!> \param ii ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_exp2(ii) RESULT(res)
|
||||
INTEGER, INTENT(in) :: ii
|
||||
|
|
@ -302,7 +302,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief exponents of the monomial at the given 0-based index
|
||||
!> \param n ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_exp3(n) RESULT(res)
|
||||
INTEGER, INTENT(in) :: n
|
||||
|
|
@ -325,7 +325,7 @@ CONTAINS
|
|||
!> \brief the index of the result of the multiplication of the two monomials
|
||||
!> \param ii ...
|
||||
!> \param ij ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_mult1(ii, ij) RESULT(res)
|
||||
INTEGER, INTENT(in) :: ii, ij
|
||||
|
|
@ -338,7 +338,7 @@ CONTAINS
|
|||
!> \brief the index of the result of the multiplication of the two monomials
|
||||
!> \param ii ...
|
||||
!> \param ij ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_mult2(ii, ij) RESULT(res)
|
||||
INTEGER, INTENT(in) :: ii, ij
|
||||
|
|
@ -354,7 +354,7 @@ CONTAINS
|
|||
!> \brief the index of the result of the multiplication of the two monomials
|
||||
!> \param ii ...
|
||||
!> \param ij ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mono_mult3(ii, ij) RESULT(res)
|
||||
INTEGER, INTENT(in) :: ii, ij
|
||||
|
|
@ -822,7 +822,7 @@ CONTAINS
|
|||
!> \param p ...
|
||||
!> \param maxSize ...
|
||||
!> \param minSize ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION poly_random(p, maxSize, minSize) RESULT(res)
|
||||
REAL(dp), DIMENSION(:), INTENT(out) :: p
|
||||
|
|
|
|||
|
|
@ -154,7 +154,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \retval array_exists ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION array_exists_i1d(array) RESULT(array_exists)
|
||||
TYPE(array_i1d_obj), INTENT(IN) :: array
|
||||
|
|
@ -166,7 +166,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \retval DATA ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION array_data_i1d(array) RESULT(DATA)
|
||||
TYPE(array_i1d_obj), INTENT(IN) :: array
|
||||
|
|
@ -181,7 +181,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \retval the_size ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION array_size_i1d(array) RESULT(the_size)
|
||||
TYPE(array_i1d_obj), INTENT(IN) :: array
|
||||
|
|
@ -197,7 +197,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array1 ...
|
||||
!> \param array2 ...
|
||||
!> \retval are_equal ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION array_equality_i1(array1, array2) RESULT(are_equal)
|
||||
INTEGER, DIMENSION(:), POINTER :: array1, array2
|
||||
|
|
@ -213,7 +213,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array1 ...
|
||||
!> \param array2 ...
|
||||
!> \retval are_equal ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION array_equality_i1d(array1, array2) RESULT(are_equal)
|
||||
TYPE(array_i1d_obj), INTENT(IN) :: array1, array2
|
||||
|
|
@ -229,7 +229,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param index1 ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION array_get_i1d(array, index1) RESULT(value)
|
||||
TYPE(array_i1d_obj), INTENT(IN) :: array
|
||||
|
|
@ -242,7 +242,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param array ...
|
||||
!> \param index1 ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION array_get_i1(array, index1) RESULT(value)
|
||||
INTEGER, DIMENSION(:), INTENT(IN), POINTER :: array
|
||||
|
|
|
|||
|
|
@ -125,7 +125,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param tree ...
|
||||
!> \retval num_entries ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION btree_get_entries_${nametype}$ (tree) RESULT (num_entries)
|
||||
TYPE(btree_${nametype}$), INTENT(INOUT) :: tree
|
||||
|
|
|
|||
|
|
@ -82,7 +82,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns whether the index structure of the matrix is valid.
|
||||
!> \param[in] matrix verify index validity of this matrix
|
||||
!> \retval valid_index index validity
|
||||
!> \return index validity
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_valid_index(matrix) RESULT(valid_index)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -292,7 +292,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nblkrows_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nblkrows_total(matrix) RESULT(nblkrows_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -304,7 +304,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nblkcols_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nblkcols_total(matrix) RESULT(nblkcols_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -315,7 +315,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nfullrows_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nfullrows_total(matrix) RESULT(nfullrows_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -326,7 +326,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nfullcols_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nfullcols_total(matrix) RESULT(nfullcols_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -337,7 +337,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nblkrows_local ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nblkrows_local(matrix) RESULT(nblkrows_local)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -348,7 +348,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nblkcols_local ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nblkcols_local(matrix) RESULT(nblkcols_local)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -359,7 +359,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nfullrows_local ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nfullrows_local(matrix) RESULT(nfullrows_local)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -370,7 +370,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nfullcols_local ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nfullcols_local(matrix) RESULT(nfullcols_local)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -381,7 +381,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval max_row_size ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_max_row_size(matrix) RESULT(max_row_size)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -392,7 +392,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval max_col_size ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_max_col_size(matrix) RESULT(max_col_size)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -404,7 +404,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval distribution ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution(matrix) RESULT(distribution)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -416,7 +416,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval name ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_name(matrix) RESULT(name)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -429,7 +429,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \param newname ...
|
||||
!> \retval name ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
|
||||
SUBROUTINE dbcsr_setname(matrix, newname)
|
||||
|
|
@ -442,7 +442,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns whether this work matrix uses the mutable type
|
||||
!> \param[in] wm work matrix
|
||||
!> \retval use_mutable use the mutable and not append-only working
|
||||
!> \return use the mutable and not append-only working
|
||||
!> structures
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_wm_use_mutable(wm) RESULT(use_mutable)
|
||||
|
|
@ -457,7 +457,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns whether work matrices should use the mutable data type
|
||||
!> \param[in] matrix matrix
|
||||
!> \retval use_mutable use the mutable and not append-only working
|
||||
!> \return use the mutable and not append-only working
|
||||
!> structures
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_use_mutable(matrix) RESULT(use_mutable)
|
||||
|
|
@ -472,7 +472,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval row_blk_sizes ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_row_block_sizes(matrix) RESULT(row_blk_sizes)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -484,7 +484,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval col_blk_sizes ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_col_block_sizes(matrix) RESULT(col_blk_sizes)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -496,7 +496,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval col_blk_offsets ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_col_block_offsets(matrix) RESULT(col_blk_offsets)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -508,7 +508,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval row_blk_offsets ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_row_block_offsets(matrix) RESULT(row_blk_offsets)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -523,7 +523,7 @@ CONTAINS
|
|||
!> This routine is optimized for speed and no checks are performed.
|
||||
!> \param[in] matrix DBCSR matrix
|
||||
!> \param[in] row row number
|
||||
!> \retval row_size blocked row size
|
||||
!> \return blocked row size
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_blk_row_size(matrix, row) RESULT(row_size)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -537,7 +537,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \param row ...
|
||||
!> \retval row_offset ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_blk_row_offset(matrix, row) RESULT(row_offset)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -553,7 +553,7 @@ CONTAINS
|
|||
!> This routine is optimized for speed and no checks are performed.
|
||||
!> \param[in] matrix DBCSR matrix
|
||||
!> \param[in] column column number
|
||||
!> \retval column_size blocked row size
|
||||
!> \return blocked row size
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_blk_column_size(matrix, column) RESULT(column_size)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -567,7 +567,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \param col ...
|
||||
!> \retval col_offset ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_blk_col_offset(matrix, col) RESULT(col_offset)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -580,7 +580,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the data area
|
||||
!> \param matrix matrix from which to get data
|
||||
!> \retval data_area data area
|
||||
!> \return data area
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_data_area(matrix) RESULT(data_area)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -592,7 +592,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the matrix type
|
||||
!> \param matrix query this matrix
|
||||
!> \retval matrix_type matrix_type (see dbcsr_types.F for possible
|
||||
!> \return matrix_type (see dbcsr_types.F for possible
|
||||
!> values)
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_get_matrix_type(matrix) RESULT(matrix_type)
|
||||
|
|
@ -618,7 +618,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Whether matrix has symmetry
|
||||
!> \param matrix query this matrix
|
||||
!> \retval has_symmetry matrix has symmetry
|
||||
!> \return matrix has symmetry
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_has_symmetry(matrix) RESULT(has_symmetry)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -630,7 +630,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the data type stored in the matrix
|
||||
!> \param matrix query this matrix
|
||||
!> \retval repl_type repl_type (see dbcsr_types.F for possible
|
||||
!> \return repl_type (see dbcsr_types.F for possible
|
||||
!> values)
|
||||
! **************************************************************************************************
|
||||
|
||||
|
|
@ -644,7 +644,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the data type stored in the matrix
|
||||
!> \param matrix query this matrix
|
||||
!> \retval data_type data_type (see dbcsr_types.F for possible
|
||||
!> \return data_type (see dbcsr_types.F for possible
|
||||
!> values)
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_get_data_type(matrix) RESULT(data_type)
|
||||
|
|
@ -657,7 +657,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the type of memory used for data in the matrix
|
||||
!> \param[in] matrix query this matrix
|
||||
!> \retval memory_type memory type used for data
|
||||
!> \return memory type used for data
|
||||
!> \note It returns the declared data type, not the actually used type
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_data_memory_type(matrix) &
|
||||
|
|
@ -671,7 +671,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the type of memory used for the index in the matrix
|
||||
!> \param[in] matrix query this matrix
|
||||
!> \retval memory_type memory type used for the index
|
||||
!> \return memory type used for the index
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_index_memory_type(matrix) RESULT(memory_type)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -715,7 +715,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the allocated data size of a DBCSR matrix
|
||||
!> \param[in] matrix matrix
|
||||
!> \retval data_size size of data
|
||||
!> \return size of data
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_data_size(matrix) RESULT(data_size)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -738,7 +738,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Count actual data storage used for matrix data.
|
||||
!> \param[in] matrix Count data of this matrix
|
||||
!> \retval data_size Data size used by matrix
|
||||
!> \return Data size used by matrix
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_data_size_used(matrix) RESULT(data_size)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -774,7 +774,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the number of blocks in the matrix
|
||||
!> \param matrix matrix from which to get data
|
||||
!> \retval num_blocks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_get_num_blocks(matrix) RESULT(num_blocks)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -786,7 +786,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the number of non-zero elements in the matrix
|
||||
!> \param matrix matrix from which to get data
|
||||
!> \retval num_nze ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_get_nze(matrix) RESULT(num_nze)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -1024,7 +1024,7 @@ CONTAINS
|
|||
!>
|
||||
!> The object is destroy when there is no reference to it left.
|
||||
!> \param[in] mutable mutable data
|
||||
!> \retval instantiated whether the object is instantiated
|
||||
!> \return whether the object is instantiated
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mutable_instantiated(mutable) RESULT(instantiated)
|
||||
TYPE(dbcsr_mutable_obj), INTENT(IN) :: mutable
|
||||
|
|
|
|||
|
|
@ -55,7 +55,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param most ...
|
||||
!> \param least ...
|
||||
!> \retval tuple ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION make_coordinate_tuple(most, least) RESULT(tuple)
|
||||
INTEGER, INTENT(IN) :: most, least
|
||||
|
|
@ -150,7 +150,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval gcd ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION gcd(a, b)
|
||||
INTEGER, INTENT(IN) :: a, b
|
||||
|
|
@ -184,7 +184,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \param b ...
|
||||
!> \retval lcm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION lcm(a, b)
|
||||
INTEGER, INTENT(IN) :: a, b
|
||||
|
|
@ -204,7 +204,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief generates the hash of a string and the index in the table
|
||||
!> \param key a string of any length
|
||||
!> \retval hash_index ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 09.2006 created [Joost VandeVondele]
|
||||
!> 2010-11-23 copied from CP2K and converted to take integers
|
||||
|
|
@ -249,7 +249,7 @@ CONTAINS
|
|||
!> \param found ...
|
||||
!> \param lb ...
|
||||
!> \param ub ...
|
||||
!> \retval hash_index ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 04.2015 created [Alfio Lazzaro]
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
! *****************************************************************************
|
||||
!> \brief finds a prime equal or larger than i, needed at creation
|
||||
!> \param i ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! *****************************************************************************
|
||||
FUNCTION matching_prime(i) RESULT(res)
|
||||
INTEGER, INTENT(IN) :: i
|
||||
|
|
@ -122,7 +122,7 @@
|
|||
!> \brief ...
|
||||
!> \param hash_table ...
|
||||
!> \param c ...
|
||||
!> \retval p ...
|
||||
!> \return ...
|
||||
! *****************************************************************************
|
||||
PURE FUNCTION hash_table_get(hash_table,c) RESULT(p)
|
||||
TYPE(hash_table_type), INTENT(IN) :: hash_table
|
||||
|
|
|
|||
|
|
@ -1527,7 +1527,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval local_indexing ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_has_local_row_index(matrix) RESULT(local_indexing)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
|
||||
|
|
|
|||
|
|
@ -753,7 +753,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns whether there any blocks left in the iterator.
|
||||
!> \param[in] iterator the iterator
|
||||
!> \retval blocks_left ...
|
||||
!> \return ...
|
||||
!> \param[in]
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_iterator_blocks_left(iterator) RESULT(blocks_left)
|
||||
|
|
|
|||
|
|
@ -1084,7 +1084,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Checks whether the matrix can be finalized with minimal copying.
|
||||
!> \param[in] matrix matrix to check
|
||||
!> \retval quick whether matrix can be quickly finalized
|
||||
!> \return whether matrix can be quickly finalized
|
||||
! **************************************************************************************************
|
||||
FUNCTION can_quickly_finalize(matrix) RESULT(quick)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -1338,7 +1338,7 @@ CONTAINS
|
|||
!> \param[in] row point to check
|
||||
!> \param[in] column point to check
|
||||
!> \param[in] limits limits (low_row, high_row, low_col, high_col)
|
||||
!> \retval within_limits whether the point is within the bounds
|
||||
!> \return whether the point is within the bounds
|
||||
! **************************************************************************************************
|
||||
|
||||
PURE FUNCTION within_limits(row, column, limits)
|
||||
|
|
|
|||
|
|
@ -111,7 +111,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns data type of a data area
|
||||
!> \param[in] area data area
|
||||
!> \retval data_type data type of the data area
|
||||
!> \return data type of the data area
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_data_get_type(area) RESULT(data_type)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: area
|
||||
|
|
@ -123,7 +123,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns if there is a single reference of the data
|
||||
!> \param[in] area data area
|
||||
!> \retval unique true if reference is 1
|
||||
!> \return true if reference is 1
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_data_unique(area) RESULT(unique)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: area
|
||||
|
|
@ -135,7 +135,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param area ...
|
||||
!> \retval memory_type ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_data_get_memory_type(area) RESULT(memory_type)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: area
|
||||
|
|
@ -331,7 +331,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Checks whether a data area is valid
|
||||
!> \param[in] area data area
|
||||
!> \retval valid whether the data area is valid
|
||||
!> \return whether the data area is valid
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_data_valid(area) RESULT(valid)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: area
|
||||
|
|
@ -348,7 +348,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Checks whether a data pointer exists
|
||||
!> \param[in] area data area
|
||||
!> \retval valid whether the data pointer exists
|
||||
!> \return whether the data pointer exists
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_data_exists(area) RESULT(valid)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: area
|
||||
|
|
@ -540,7 +540,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the allocated data size
|
||||
!> \param[in] area data area
|
||||
!> \retval data_size size of data
|
||||
!> \return size of data
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_data_get_size(area) RESULT(data_size)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: area
|
||||
|
|
@ -849,7 +849,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns an encapsulated scalar "1"
|
||||
!> \param[in] data_type use the data type
|
||||
!> \retval one encapsulated value of one
|
||||
!> \return encapsulated value of one
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_one(data_type) RESULT(one)
|
||||
INTEGER, INTENT(IN) :: data_type
|
||||
|
|
@ -871,7 +871,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns an encapsulated scalar "sqrt(-1)"
|
||||
!> \param[in] data_type use the data type
|
||||
!> \retval i encapsulated value of i
|
||||
!> \return encapsulated value of i
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_i(data_type) RESULT(i)
|
||||
INTEGER, INTENT(IN) :: data_type
|
||||
|
|
@ -893,7 +893,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns an encapsulated scalar "0"
|
||||
!> \param[in] data_type use the data type
|
||||
!> \retval zero encapsulated value of zero
|
||||
!> \return encapsulated value of zero
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_zero(data_type) RESULT(zero)
|
||||
INTEGER, INTENT(IN) :: data_type
|
||||
|
|
@ -910,7 +910,7 @@ CONTAINS
|
|||
!> \brief Returns whether an encapsulated scalar is equal to another value
|
||||
!> \param[in] s1 one value
|
||||
!> \param[in] s2 another value
|
||||
!> \retval are_equal whether values are equal
|
||||
!> \return whether values are equal
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_are_equal(s1, s2) RESULT(are_equal)
|
||||
TYPE(dbcsr_scalar_type), INTENT(IN) :: s1, s2
|
||||
|
|
@ -937,7 +937,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns an encapsulated scalar as a negation of the given
|
||||
!> \param[in] s given value
|
||||
!> \retval negated negated value
|
||||
!> \return negated value
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_negative(s) RESULT(negated)
|
||||
TYPE(dbcsr_scalar_type), INTENT(IN) :: s
|
||||
|
|
@ -962,7 +962,7 @@ CONTAINS
|
|||
!> \brief Returns an encapsulated scalar as a negation of the given
|
||||
!> \param s1 ...
|
||||
!> \param s2 ...
|
||||
!> \retval s_sum ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_add(s1, s2) RESULT(s_sum)
|
||||
TYPE(dbcsr_scalar_type), INTENT(IN) :: s1, s2
|
||||
|
|
@ -987,7 +987,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param s1 ...
|
||||
!> \param s2 ...
|
||||
!> \retval s_product ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_multiply(s1, s2) RESULT(s_product)
|
||||
TYPE(dbcsr_scalar_type), INTENT(IN) :: s1, s2
|
||||
|
|
@ -1011,7 +1011,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns data type of a scalar
|
||||
!> \param[in] scalar scalar
|
||||
!> \retval data_type data type of the scalar
|
||||
!> \return data type of the scalar
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_get_type(scalar) RESULT(data_type)
|
||||
TYPE(dbcsr_scalar_type), INTENT(IN) :: scalar
|
||||
|
|
@ -1066,7 +1066,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Checks whether the data type is 2-D.
|
||||
!> \param data_type ...
|
||||
!> \retval dbcsr_type_is_2d Data type is 2-D.
|
||||
!> \return Data type is 2-D.
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_type_is_2d(data_type)
|
||||
INTEGER, INTENT(IN) :: data_type
|
||||
|
|
@ -1081,7 +1081,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns 1-d data type corresponding to the given 2-D one.
|
||||
!> \param data_type ...
|
||||
!> \retval dbcsr_type_2d_to_1d 1-D data type
|
||||
!> \return 1-D data type
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_type_2d_to_1d(data_type)
|
||||
INTEGER, INTENT(IN) :: data_type
|
||||
|
|
@ -1112,7 +1112,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns 2-D data type corresponding to the given 1-D one.
|
||||
!> \param data_type ...
|
||||
!> \retval dbcsr_type_1d_to_2d 2-D data type
|
||||
!> \return 2-D data type
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_type_1d_to_2d(data_type)
|
||||
INTEGER, INTENT(IN) :: data_type
|
||||
|
|
@ -1143,7 +1143,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Get actual data storage used for matrix
|
||||
!> \param[in] area Count data of this matrix
|
||||
!> \retval data_size_referenced Data size used by matrix
|
||||
!> \return Data size used by matrix
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_data_get_size_referenced(area) RESULT(data_size_referenced)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: area
|
||||
|
|
|
|||
|
|
@ -57,7 +57,7 @@
|
|||
!> \param[in] select_data_type force datatype
|
||||
!> \param[in] lb (optional) lower bound for pointer
|
||||
!> \param[in] ub (optional) upper bound for pointer
|
||||
!> \retval data pointer to data
|
||||
!> \return pointer to data
|
||||
!> \par Calling
|
||||
!> This routine is hidden behind the dbcsr_get_data interface, hence the
|
||||
!> need for the select_data_type argument.
|
||||
|
|
@ -110,7 +110,7 @@
|
|||
!> \param[in] area data area
|
||||
!> \param[in] lb (optional) lower bound for pointer
|
||||
!> \param[in] ub (optional) upper bound for pointer
|
||||
!> \retval DATA pointer to data
|
||||
!> \return pointer to data
|
||||
!> \par Calling
|
||||
!> This routine can be called explicitly.
|
||||
! **************************************************************************************************
|
||||
|
|
@ -154,7 +154,7 @@
|
|||
!> \param[in] area data area
|
||||
!> \param[in] lb (optional) lower bound for pointer
|
||||
!> \param[in] ub (optional) upper bound for pointer
|
||||
!> \retval DATA pointer to data
|
||||
!> \return pointer to data
|
||||
!> \par Calling
|
||||
!> This routine can be called explicitly.
|
||||
! **************************************************************************************************
|
||||
|
|
@ -288,7 +288,7 @@
|
|||
! **************************************************************************************************
|
||||
!> \brief Sets a scalar in an encapsulated data structure
|
||||
!> \param[in] scalar scalar to encapsulate
|
||||
!> \retval encapsulated_scalar encapsulated scalar
|
||||
!> \return encapsulated scalar
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION dbcsr_scalar_${nametype1}$ (scalar) RESULT (encapsulated_scalar)
|
||||
${type1}$, INTENT(IN) :: scalar
|
||||
|
|
|
|||
|
|
@ -144,7 +144,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Helper-routine, returns size of given datatype in terms of bytes.
|
||||
!> \param datatype ...
|
||||
!> \retval size ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_datatype_sizeof(datatype) RESULT(size)
|
||||
|
|
|
|||
|
|
@ -82,7 +82,7 @@ CONTAINS
|
|||
!> \param memtype ...
|
||||
!> \param datatype ...
|
||||
!> \param datasize ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_mempool_get(memtype, datatype, datasize) RESULT(res)
|
||||
|
|
@ -318,7 +318,7 @@ CONTAINS
|
|||
!> \brief Test if two memtypes are equal
|
||||
!> \param mt1 ...
|
||||
!> \param mt2 ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author Ole Schuett
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_memtype_equal(mt1, mt2) RESULT(res)
|
||||
|
|
|
|||
|
|
@ -105,7 +105,7 @@ CONTAINS
|
|||
!> \param[in] area area to point into
|
||||
!> \param[in] offset point to this offset in area
|
||||
!> \param[in] len (optional) length of data area to point to
|
||||
!> \retval narea2 copy of new_area
|
||||
!> \return copy of new_area
|
||||
! **************************************************************************************************
|
||||
FUNCTION pointer_view_a(new_area, area, offset, len) RESULT(narea2)
|
||||
TYPE(dbcsr_data_obj), INTENT(INOUT) :: new_area
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
!> \param[in] original original data pointer
|
||||
!> \param[in] lb lower and upper bound for the new pointer view
|
||||
!> \param[in] ub lower and upper bound for the new pointer view
|
||||
!> \retval view new pointer
|
||||
!> \return new pointer
|
||||
! **************************************************************************************************
|
||||
FUNCTION pointer_view_${nametype1}$ (original, lb, ub) RESULT (view)
|
||||
${type1}$, DIMENSION(:), POINTER :: original, view
|
||||
|
|
|
|||
|
|
@ -444,7 +444,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval norm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_gershgorin_norm(matrix) RESULT(norm)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
|
||||
|
|
@ -457,7 +457,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \param local ...
|
||||
!> \retval norm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_frobenius_norm(matrix, local) RESULT(norm)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
|
||||
|
|
@ -470,7 +470,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval norm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_maxabs(matrix) RESULT(norm)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
|
||||
|
|
@ -574,7 +574,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval data_type ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_get_data_type(matrix) RESULT(data_type)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -586,7 +586,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval valid_index ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_valid_index(matrix) RESULT(valid_index)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -613,7 +613,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval num_blocks ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_get_num_blocks(matrix) RESULT(num_blocks)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -625,7 +625,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval data_size ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_data_size(matrix) RESULT(data_size)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -637,7 +637,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval matrix_type ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_get_matrix_type(matrix) RESULT(matrix_type)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -649,7 +649,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval occupation ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_occupation(matrix) RESULT(occupation)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -661,7 +661,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nblkrows_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nblkrows_total(matrix) RESULT(nblkrows_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -673,7 +673,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nblkcols_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nblkcols_total(matrix) RESULT(nblkcols_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -685,7 +685,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nfullrows_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nfullrows_total(matrix) RESULT(nfullrows_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -697,7 +697,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval nfullcols_total ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_nfullcols_total(matrix) RESULT(nfullcols_total)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -709,7 +709,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param iterator ...
|
||||
!> \retval blocks_left ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_iterator_blocks_left(iterator) RESULT(blocks_left)
|
||||
TYPE(dbcsr_iterator_type), INTENT(IN) :: iterator
|
||||
|
|
@ -1049,7 +1049,7 @@ CONTAINS
|
|||
!> \param matrix ...
|
||||
!> \param local ...
|
||||
!> \param pos ...
|
||||
!> \retval checksum ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_checksum(matrix, local, pos) RESULT(checksum)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -1694,7 +1694,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param matrix ...
|
||||
!> \retval has_symmetry ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_has_symmetry(matrix) RESULT(has_symmetry)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@
|
|||
!> type of the matrix.
|
||||
!> \param scalar ...
|
||||
!> \param matrix ...
|
||||
!> \retval encapsulated ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION make_conformant_scalar_${nametype1}$ (scalar, matrix) RESULT (encapsulated)
|
||||
${type1}$, INTENT(IN) :: scalar
|
||||
|
|
@ -406,7 +406,7 @@
|
|||
!> \param index_matrix ...
|
||||
!> \param lb ...
|
||||
!> \param ub ...
|
||||
!> \retval DATA ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_wms_data_${nametype1}$ (matrix, index_matrix, select_data_type, lb, ub) RESULT (DATA)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -425,7 +425,7 @@
|
|||
!> \param index_matrix ...
|
||||
!> \param lb ...
|
||||
!> \param ub ...
|
||||
!> \retval DATA ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_data_${nametype1}$ (matrix, select_data_type, lb, ub) RESULT (DATA)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
|
|||
|
|
@ -676,7 +676,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param v ...
|
||||
!> \retval mean ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION mean(v)
|
||||
REAL(real_8), DIMENSION(:) :: v
|
||||
|
|
@ -694,7 +694,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param v ...
|
||||
!> \retval std ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION std(v)
|
||||
REAL(real_8), DIMENSION(:) :: v
|
||||
|
|
|
|||
|
|
@ -95,7 +95,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param z ...
|
||||
!> \param data_type ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION compx_to_dbcsr_scalar(z, data_type) RESULT(res)
|
||||
COMPLEX(real_8) :: z
|
||||
|
|
@ -639,7 +639,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \retval atoi ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION atoi(a)
|
||||
CHARACTER(len=*), INTENT(in) :: a
|
||||
|
|
@ -651,7 +651,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \retval atol ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION atol(a)
|
||||
CHARACTER(len=*), INTENT(in) :: a
|
||||
|
|
@ -663,7 +663,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param a ...
|
||||
!> \retval ator ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION ator(a)
|
||||
CHARACTER(len=*), INTENT(in) :: a
|
||||
|
|
|
|||
36
src/dbcsr/dist/dbcsr_dist_methods.F
vendored
36
src/dbcsr/dist/dbcsr_dist_methods.F
vendored
|
|
@ -194,7 +194,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval mp_env ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_mp(dist) RESULT(mp_env)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -207,7 +207,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval nrows ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_distribution_nrows(dist) RESULT(nrows)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -218,7 +218,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval ncols ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_distribution_ncols(dist) RESULT(ncols)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -229,7 +229,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval row_dist ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_row_dist(dist) RESULT(row_dist)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -243,7 +243,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval col_dist ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_col_dist(dist) RESULT(col_dist)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -257,7 +257,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval max_row_dist ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_max_row_dist(dist) RESULT(max_row_dist)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -271,7 +271,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval max_col_dist ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_max_col_dist(dist) RESULT(max_col_dist)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -285,7 +285,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval nlocalrows ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_distribution_nlocal_rows(dist) RESULT(nlocalrows)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -296,7 +296,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval nlocalcols ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_distribution_nlocal_cols(dist) RESULT(nlocalcols)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -307,7 +307,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval local_rows ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_local_rows(dist) RESULT(local_rows)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -318,7 +318,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval local_rows ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_local_rows_obj(dist) RESULT(local_rows)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -329,7 +329,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval local_cols ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_local_cols(dist) RESULT(local_cols)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -340,7 +340,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval local_cols ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_local_cols_obj(dist) RESULT(local_cols)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -354,7 +354,7 @@ CONTAINS
|
|||
!> \param dist ...
|
||||
!> \param row ...
|
||||
!> \param col ...
|
||||
!> \retval processor ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_distribution_processor(dist, row, col) &
|
||||
RESULT(processor)
|
||||
|
|
@ -381,7 +381,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval thread_dist ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_thread_dist(dist) RESULT(thread_dist)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -395,7 +395,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval has_thread_dist ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_distribution_has_threads(dist) RESULT(has_thread_dist)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -409,7 +409,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param dist ...
|
||||
!> \retval num_threads ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_distribution_num_threads(dist) RESULT(num_threads)
|
||||
TYPE(dbcsr_distribution_obj), INTENT(IN) :: dist
|
||||
|
|
@ -426,7 +426,7 @@ CONTAINS
|
|||
!> \param nblocks ...
|
||||
!> \param[in] nprows Number of row processors
|
||||
!> \param[in] npcols Number of column processors
|
||||
!> \retval num_images Number of images
|
||||
!> \return Number of images
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_distribution_get_num_images_1d(matrix_dense_size_1d, nblocks, &
|
||||
nprows, npcols) RESULT(num_images_1d)
|
||||
|
|
|
|||
6
src/dbcsr/dist/dbcsr_dist_operations.F
vendored
6
src/dbcsr/dist/dbcsr_dist_operations.F
vendored
|
|
@ -72,7 +72,7 @@ CONTAINS
|
|||
!> \brief Determines whether a transpose must be applied
|
||||
!> \param[in] row The absolute matrix row.
|
||||
!> \param[in] column The absolute matrix column.
|
||||
!> \retval transpose ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION checker_tr(row, column) RESULT(transpose)
|
||||
INTEGER, INTENT(IN) :: row, column
|
||||
|
|
@ -89,7 +89,7 @@ CONTAINS
|
|||
!> \param[in] pgrid process grid
|
||||
!> \param[in] row_dist row distribution
|
||||
!> \param[in] col_dist column distribution
|
||||
!> \retval process home process of the given element
|
||||
!> \return home process of the given element
|
||||
!> \note This routine is a more low-level version of
|
||||
!> dbcsr_get_stored_coordinate without the setting the row and column
|
||||
!> to the stored position.
|
||||
|
|
@ -722,7 +722,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Determines whether most blocks are stored transposed in normally.
|
||||
!> \param[in] blk_p Pointers to blocks
|
||||
!> \retval mostly_non_transposed ...
|
||||
!> \return ...
|
||||
!> \note Tries to be quick and not necessarily accurate.
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION mostly_non_transposed(blk_p)
|
||||
|
|
|
|||
10
src/dbcsr/dist/dbcsr_min_heap.F
vendored
10
src/dbcsr/dist/dbcsr_min_heap.F
vendored
|
|
@ -41,7 +41,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \retval parent ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_parent(n) RESULT(parent)
|
||||
INTEGER, INTENT(IN) :: n
|
||||
|
|
@ -53,7 +53,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \retval child ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_left_child(n) RESULT(child)
|
||||
INTEGER, INTENT(IN) :: n
|
||||
|
|
@ -65,7 +65,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param n ...
|
||||
!> \retval child ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_right_child(n) RESULT(child)
|
||||
INTEGER, INTENT(IN) :: n
|
||||
|
|
@ -78,7 +78,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param heap ...
|
||||
!> \param n ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_value(heap, n) RESULT(value)
|
||||
TYPE(dbcsr_heap_type), INTENT(IN) :: heap
|
||||
|
|
@ -92,7 +92,7 @@ CONTAINS
|
|||
!> \brief ...
|
||||
!> \param heap ...
|
||||
!> \param key ...
|
||||
!> \retval value ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION get_value_by_key(heap, key) RESULT(value)
|
||||
TYPE(dbcsr_heap_type), INTENT(IN) :: heap
|
||||
|
|
|
|||
26
src/dbcsr/dist/dbcsr_mp_methods.F
vendored
26
src/dbcsr/dist/dbcsr_mp_methods.F
vendored
|
|
@ -50,7 +50,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Checks whether this process is part of the message passing environment
|
||||
!> \param mp_env ...
|
||||
!> \retval active ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_mp_active(mp_env) RESULT(active)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -185,7 +185,7 @@ CONTAINS
|
|||
!> \param mp_env ...
|
||||
!> \param prow ...
|
||||
!> \param pcol ...
|
||||
!> \retval process ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_get_process(mp_env, prow, pcol) RESULT(process)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -198,7 +198,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval pgrid ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_mp_pgrid(mp_env) RESULT(pgrid)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -209,7 +209,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval numnodes ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_numnodes(mp_env) RESULT(numnodes)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -220,7 +220,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval mynode ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_mynode(mp_env) RESULT(mynode)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -231,7 +231,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval mp_group ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_group(mp_env) RESULT(mp_group)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -242,7 +242,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval nprows ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_nprows(mp_env) RESULT(nprows)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -253,7 +253,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval npcols ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_npcols(mp_env) RESULT(npcols)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -264,7 +264,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval myprow ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_myprow(mp_env) RESULT(myprow)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -275,7 +275,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval mypcol ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_mypcol(mp_env) RESULT(mypcol)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -286,7 +286,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval has_subgroups ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_has_subgroups(mp_env) RESULT(has_subgroups)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -297,7 +297,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval row_group ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_my_row_group(mp_env) RESULT(row_group)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
@ -308,7 +308,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param mp_env ...
|
||||
!> \retval col_group ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION dbcsr_mp_my_col_group(mp_env) RESULT(col_group)
|
||||
TYPE(dbcsr_mp_obj), INTENT(IN) :: mp_env
|
||||
|
|
|
|||
4
src/dbcsr/dist/dbcsr_mp_operations.F
vendored
4
src/dbcsr/dist/dbcsr_mp_operations.F
vendored
|
|
@ -355,7 +355,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Creates an MPI combined type from the given anytype.
|
||||
!> \param[in] data_area Data area of any type
|
||||
!> \retval mp_type Type descriptor
|
||||
!> \return Type descriptor
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_mp_type_from_anytype(data_area) RESULT(mp_type)
|
||||
TYPE(dbcsr_data_obj), INTENT(IN) :: data_area
|
||||
|
|
@ -702,7 +702,7 @@ CONTAINS
|
|||
!> \param lengths ...
|
||||
!> \param displs ...
|
||||
!> \param data_type ...
|
||||
!> \retval new_mp_data_type ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_mp_type_indexed_make_any(count, lengths, displs, data_type) &
|
||||
RESULT(new_mp_data_type)
|
||||
|
|
|
|||
8
src/dbcsr/dist/dbcsr_util.F
vendored
8
src/dbcsr/dist/dbcsr_util.F
vendored
|
|
@ -131,7 +131,7 @@ CONTAINS
|
|||
!> \brief The sum of a subset of rows/columns
|
||||
!> \param[in] all_offsets ordered offsets of all the elements
|
||||
!> \param[in] local_elements enumerated local elements
|
||||
!> \retval nfull_elements sum of sizes of local elemetns
|
||||
!> \return sum of sizes of local elemetns
|
||||
!> \note Used for making matrices dense/undense
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION nfull_elements (all_offsets, local_elements)
|
||||
|
|
@ -356,7 +356,7 @@ CONTAINS
|
|||
!> \param n ...
|
||||
!> \param oldsign ...
|
||||
!> \param x ...
|
||||
!> \retval val ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
ELEMENTAL FUNCTION sgn (n, oldsign, x) RESULT (val)
|
||||
INTEGER, INTENT(IN) :: n, oldsign
|
||||
|
|
@ -493,7 +493,7 @@ CONTAINS
|
|||
!> \param[in] matrix matrix
|
||||
!> \param[in] local (optional) no global communication
|
||||
!> \param[in] pos (optional) position-dependent checksum
|
||||
!> \retval checksum calculated checksum
|
||||
!> \return calculated checksum
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_checksum(matrix, local, pos) RESULT(checksum)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
@ -618,7 +618,7 @@ CONTAINS
|
|||
!> \param tr ...
|
||||
!> \param ro ...
|
||||
!> \param co ...
|
||||
!> \retval pd_cs ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION pd_blk_cs (ld, od, DATA, tr, ro, co) RESULT (pd_cs)
|
||||
INTEGER, INTENT(IN) :: ld, od
|
||||
|
|
|
|||
|
|
@ -1060,7 +1060,7 @@ CONTAINS
|
|||
!> \param mypcol ...
|
||||
!> \param nprows ...
|
||||
!> \param side3D ...
|
||||
!> \retval get_rank3D ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION get_rank3D(myprow, mypcol, nprows, side3D)
|
||||
INTEGER, INTENT(IN) :: myprow, mypcol, nprows, side3D
|
||||
|
|
@ -2908,7 +2908,7 @@ CONTAINS
|
|||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \retval get_max_layers_3D ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION get_max_layers_3D()
|
||||
INTEGER :: get_max_layers_3D
|
||||
|
|
|
|||
|
|
@ -529,7 +529,7 @@ CONTAINS
|
|||
!> \param left_col_nimages ...
|
||||
!> \param right_row_nimages ...
|
||||
!> \param nthreads ...
|
||||
!> \retval size_guess ...
|
||||
!> \return ...
|
||||
!> \author Alfio Lazzaro
|
||||
! **************************************************************************************************
|
||||
FUNCTION product_matrix_size_guess(matrix_left, matrix_right, product_matrix, &
|
||||
|
|
|
|||
|
|
@ -971,7 +971,7 @@ CONTAINS
|
|||
!> \brief Determines whether a transpose must be applied
|
||||
!> \param[in] row The absolute matrix row.
|
||||
!> \param[in] column The absolute matrix column.
|
||||
!> \retval transpose ...
|
||||
!> \return ...
|
||||
!> \par Source
|
||||
!> This function is copied from dbcsr_dist_operations for speed reasons.
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
|
|
@ -568,7 +568,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Return number of blocks
|
||||
!> \param this ...
|
||||
!> \retval nblks ...
|
||||
!> \return ...
|
||||
!> \author Alfio Lazzaro
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_mm_multrec_get_nblks(this) RESULT(nblks)
|
||||
|
|
@ -582,7 +582,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Return data size
|
||||
!> \param this ...
|
||||
!> \retval nze ...
|
||||
!> \return ...
|
||||
!> \author Alfio Lazzaro
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_mm_multrec_get_nze(this) RESULT(nze)
|
||||
|
|
@ -711,7 +711,7 @@ CONTAINS
|
|||
!> \param af ...
|
||||
!> \param a ...
|
||||
!> \param val ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author JV
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION find_cut_row(ai, af, a, val) RESULT(res)
|
||||
|
|
@ -761,7 +761,7 @@ CONTAINS
|
|||
!> \param af ...
|
||||
!> \param a ...
|
||||
!> \param val ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
!> \author JV
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION find_cut_col(ai, af, a, val) RESULT(res)
|
||||
|
|
|
|||
|
|
@ -1009,7 +1009,7 @@ CONTAINS
|
|||
!> structure and same sparsity pattern
|
||||
!> \param[in] matrix_a ...
|
||||
!> \param[in] matrix_b ...
|
||||
!> \retval is_equal whether matrix_a and matrix_b have the same block structure
|
||||
!> \return whether matrix_a and matrix_b have the same block structure
|
||||
!> \par History
|
||||
!> 11.2014 created [Patrick Seewald]
|
||||
!> \author Patrick Seewald
|
||||
|
|
|
|||
|
|
@ -1167,7 +1167,7 @@ CONTAINS
|
|||
!> \brief note: does not check the symmetry of the data itself
|
||||
!> \param matrix_type ...
|
||||
!> \param data_type ...
|
||||
!> \retval symmetry_consistent ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
LOGICAL FUNCTION symmetry_consistent(matrix_type, data_type)
|
||||
CHARACTER, INTENT(IN) :: matrix_type
|
||||
|
|
@ -1200,7 +1200,7 @@ CONTAINS
|
|||
!> \brief data from matrix_a(source) to matrix_b(target)
|
||||
!> \param matrix_type_a ...
|
||||
!> \param matrix_type_b ...
|
||||
!> \retval symmetry_compatible ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
LOGICAL FUNCTION symmetry_compatible(matrix_type_a, matrix_type_b)
|
||||
CHARACTER, INTENT(IN) :: matrix_type_a, matrix_type_b
|
||||
|
|
@ -1527,7 +1527,7 @@ CONTAINS
|
|||
!> \param col1 ...
|
||||
!> \param row2 ...
|
||||
!> \param col2 ...
|
||||
!> \retval relation Relation between positions 1 and 2.
|
||||
!> \return Relation between positions 1 and 2.
|
||||
!> 0: same
|
||||
!> -1: pos1 < pos2
|
||||
!> 1: pos1 > pos2
|
||||
|
|
@ -2253,7 +2253,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief compute a norm of a dbcsr matrix
|
||||
!> \param[in] matrix the matrix
|
||||
!> \retval norm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_gershgorin_norm(matrix) RESULT(norm)
|
||||
|
||||
|
|
@ -2347,7 +2347,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief compute a norm of a dbcsr matrix
|
||||
!> \param[in] matrix the matrix
|
||||
!> \retval norm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_maxabs(matrix) RESULT(norm)
|
||||
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
|
||||
|
|
@ -2393,7 +2393,7 @@ CONTAINS
|
|||
!> \brief compute a norm of a dbcsr matrix
|
||||
!> \param[in] matrix the matrix
|
||||
!> \param local ...
|
||||
!> \retval norm ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_frobenius_norm(matrix, local) RESULT(norm)
|
||||
|
||||
|
|
@ -2580,7 +2580,7 @@ CONTAINS
|
|||
!> \param[in] col ...
|
||||
!> \param[in] block_row_limits ...
|
||||
!> \param[in] block_column_limits ...
|
||||
!> \retval dbcsr_block_in_limits ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_block_in_limits(row, col, block_row_limits, block_column_limits)
|
||||
INTEGER, INTENT(in) :: row, col
|
||||
|
|
@ -2688,7 +2688,7 @@ CONTAINS
|
|||
!> \brief Returns whether the matrix could be represeneted in a dense form
|
||||
!> \param[in] matrix matrix
|
||||
!> \param occ_thresh ...
|
||||
!> \retval may_be_dense use the mutable and not append-only working
|
||||
!> \return use the mutable and not append-only working
|
||||
!> structures
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_may_be_dense(matrix, occ_thresh) RESULT(may_be_dense)
|
||||
|
|
@ -2709,7 +2709,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Returns the occupation of the matrix
|
||||
!> \param matrix matrix from which to get the occupation
|
||||
!> \retval occupation ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_get_occupation(matrix) RESULT(occupation)
|
||||
TYPE(dbcsr_type), INTENT(IN) :: matrix
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief number of arrays stored in list
|
||||
!> \param list ...
|
||||
!> \retval number_of_arrays ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION number_of_arrays(list)
|
||||
TYPE(array_list), INTENT(IN) :: list
|
||||
|
|
@ -60,7 +60,7 @@ CONTAINS
|
|||
!> \brief Get an element for each array.
|
||||
!> \param list ...
|
||||
!> \param indices element index for each array
|
||||
!> \retval get_array_elements ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_array_elements(list, indices)
|
||||
TYPE(array_list), INTENT(IN) :: list
|
||||
|
|
@ -184,7 +184,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief sizes of arrays stored in list
|
||||
!> \param list ...
|
||||
!> \retval sizes_of_arrays ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION sizes_of_arrays(list)
|
||||
TYPE(array_list), INTENT(IN) :: list
|
||||
|
|
@ -202,7 +202,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief sum of all elements for each array stored in list
|
||||
!> \param list ...
|
||||
!> \retval sum_of_arrays ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION sum_of_arrays(list)
|
||||
TYPE(array_list), INTENT(IN) :: list
|
||||
|
|
|
|||
|
|
@ -184,7 +184,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief block size
|
||||
!> \param block ...
|
||||
!> \retval blk_size ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION block_size(block)
|
||||
TYPE(block_nd), INTENT(IN) :: block
|
||||
|
|
@ -245,7 +245,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Number of dimensions.
|
||||
!> \param iterator ...
|
||||
!> \retval ndims_iterator ...
|
||||
!> \return ...
|
||||
!> \par Note: specification function below must be defined before it is used in
|
||||
!> the source due to a bug in the IBM XL Fortran compiler (compilation fails)
|
||||
! **************************************************************************************************
|
||||
|
|
@ -295,7 +295,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Generalization of dbcsr_iterator_blocks_left for tensors.
|
||||
!> \param iterator ...
|
||||
!> \retval dbcsr_t_iterator_blocks_left ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_t_iterator_blocks_left(iterator)
|
||||
TYPE(dbcsr_t_iterator_type), INTENT(IN) :: iterator
|
||||
|
|
@ -446,7 +446,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Number of non-zero blocks
|
||||
!> \param tensor ...
|
||||
!> \retval nblocks_reserved ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION nblocks_reserved(tensor)
|
||||
TYPE(dbcsr_t_type), INTENT(IN) :: tensor
|
||||
|
|
|
|||
|
|
@ -114,7 +114,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param map ...
|
||||
!> \retval ndims_mapping ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION ndims_mapping(map)
|
||||
TYPE(nd_to_2d_mapping), INTENT(IN) :: map
|
||||
|
|
@ -190,7 +190,7 @@ CONTAINS
|
|||
!> \param dims nd dimensions
|
||||
!> \param base base index, default 1 (Fortran style)
|
||||
!> \param col_major column major ordering, default .TRUE. (Fortran style)
|
||||
!> \retval ind_out flat index
|
||||
!> \return flat index
|
||||
! **************************************************************************************************
|
||||
FUNCTION combine_index(ind_in, dims, base, col_major) RESULT(ind_out)
|
||||
INTEGER, DIMENSION(:), INTENT(IN) :: ind_in, dims
|
||||
|
|
@ -238,7 +238,7 @@ CONTAINS
|
|||
!> \param dims nd dimensions
|
||||
!> \param base base index, default 1 (Fortran style)
|
||||
!> \param col_major column major ordering, default .TRUE. (Fortran style)
|
||||
!> \retval ind_out nd index
|
||||
!> \return nd index
|
||||
! **************************************************************************************************
|
||||
FUNCTION split_index(ind_in, dims, base, col_major) RESULT(ind_out)
|
||||
INTEGER, INTENT(IN) :: ind_in
|
||||
|
|
@ -285,7 +285,7 @@ CONTAINS
|
|||
!> \brief transform nd index to 2d index, using info from index mapping.
|
||||
!> \param map index mapping
|
||||
!> \param ind_in nd index
|
||||
!> \retval ind_out 2d index
|
||||
!> \return 2d index
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_2d_indices(map, ind_in) RESULT(ind_out)
|
||||
TYPE(nd_to_2d_mapping), INTENT(IN) :: map
|
||||
|
|
@ -305,7 +305,7 @@ CONTAINS
|
|||
!> \brief transform 2d index to nd index, using info from index mapping.
|
||||
!> \param map index mapping
|
||||
!> \param ind_in 2d index
|
||||
!> \retval ind_out nd index
|
||||
!> \return nd index
|
||||
! **************************************************************************************************
|
||||
FUNCTION get_nd_indices(map, ind_in) RESULT(ind_out)
|
||||
TYPE(nd_to_2d_mapping), INTENT(IN) :: map
|
||||
|
|
@ -325,7 +325,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Invert order
|
||||
!> \param order ...
|
||||
!> \retval dbcsr_t_inverse_order ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_t_inverse_order(order)
|
||||
INTEGER, DIMENSION(:), INTENT(IN) :: order
|
||||
|
|
|
|||
|
|
@ -203,7 +203,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param buffer ...
|
||||
!> \retval ndims_buffer ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION ndims_buffer(buffer)
|
||||
TYPE(block_buffer_type), INTENT(IN) :: buffer
|
||||
|
|
@ -285,7 +285,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief how many blocks left in iterator
|
||||
!> \param buffer ...
|
||||
!> \retval block_buffer_blocks_left ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION block_buffer_blocks_left(buffer)
|
||||
TYPE(block_buffer_type), INTENT(IN) :: buffer
|
||||
|
|
|
|||
|
|
@ -80,7 +80,7 @@ CONTAINS
|
|||
!> \brief check if two (arbitrarily mapped and distributed) tensors are equal.
|
||||
!> \param tensor1 ...
|
||||
!> \param tensor2 ...
|
||||
!> \retval dbcsr_t_equal ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_t_equal(tensor1, tensor2)
|
||||
TYPE(dbcsr_t_type), INTENT(INOUT) :: tensor1, tensor2
|
||||
|
|
@ -119,7 +119,7 @@ CONTAINS
|
|||
!> \brief check if two blocks are equal
|
||||
!> \param block1 ...
|
||||
!> \param block2 ...
|
||||
!> \retval blocks_equal ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION blocks_equal(block1, block2)
|
||||
TYPE(block_nd), INTENT(IN) :: block1, block2
|
||||
|
|
@ -137,7 +137,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief Compute factorial
|
||||
!> \param n ...
|
||||
!> \retval factorial ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION factorial(n)
|
||||
INTEGER, INTENT(IN) :: n
|
||||
|
|
|
|||
|
|
@ -94,7 +94,7 @@ CONTAINS
|
|||
!> \param map1_2d which nd-indices map to first matrix index and in which order
|
||||
!> \param map2_2d which nd-indices map to second matrix index and in which order
|
||||
!> \param dims_nd nd dimensions
|
||||
!> \retval communicator with nd cartesian grid
|
||||
!> \return with nd cartesian grid
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_t_nd_mp_comm(comm_2d, map1_2d, map2_2d, dims_nd)
|
||||
INTEGER, INTENT(IN) :: comm_2d
|
||||
|
|
@ -451,7 +451,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief tensor rank
|
||||
!> \param tensor ...
|
||||
!> \retval ndims_tensor ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
PURE FUNCTION ndims_tensor(tensor)
|
||||
TYPE(dbcsr_t_type), INTENT(IN) :: tensor
|
||||
|
|
@ -477,7 +477,7 @@ CONTAINS
|
|||
! **************************************************************************************************
|
||||
!> \brief tensor data type
|
||||
!> \param tensor ...
|
||||
!> \retval dbcsr_t_get_data_type ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION dbcsr_t_get_data_type(tensor) RESULT(data_type)
|
||||
TYPE(dbcsr_t_type), INTENT(IN) :: tensor
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
! *****************************************************************************
|
||||
!> \brief finds a prime equal or larger than i, needed at creation
|
||||
!> \param i ...
|
||||
!> \retval res ...
|
||||
!> \return ...
|
||||
! *****************************************************************************
|
||||
FUNCTION matching_prime(i) RESULT(res)
|
||||
INTEGER, INTENT(IN) :: i
|
||||
|
|
@ -122,7 +122,7 @@
|
|||
!> \brief ...
|
||||
!> \param hash_table ...
|
||||
!> \param c ...
|
||||
!> \retval p ...
|
||||
!> \return ...
|
||||
! *****************************************************************************
|
||||
PURE FUNCTION hash_table_get(hash_table,c) RESULT(p)
|
||||
TYPE(hash_table_type), INTENT(IN) :: hash_table
|
||||
|
|
|
|||
|
|
@ -1137,7 +1137,7 @@ CONTAINS
|
|||
!> \param x ...
|
||||
!> \param gamma_values ...
|
||||
!> \param i ...
|
||||
!> \retval xr ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION evaluate_trs4_polynomial(x, gamma_values, i) RESULT(xr)
|
||||
REAL(KIND=dp) :: x
|
||||
|
|
@ -1166,7 +1166,7 @@ CONTAINS
|
|||
!> \param homo ...
|
||||
!> \param lumo ...
|
||||
!> \param threshold ...
|
||||
!> \retval steps ...
|
||||
!> \return ...
|
||||
! **************************************************************************************************
|
||||
FUNCTION estimate_steps(homo, lumo, threshold) RESULT(steps)
|
||||
REAL(KIND=dp) :: homo, lumo, threshold
|
||||
|
|
|
|||
|
|
@ -1639,7 +1639,7 @@ CONTAINS
|
|||
!> \param map ...
|
||||
!> \param row ...
|
||||
!> \param col ...
|
||||
!> \retval qblk_exists ...
|
||||
!> \return ...
|
||||
!> \par History
|
||||
!> 2013.01 created [Rustam Z. Khaliullin]
|
||||
!> \author Rustam Z. Khaliullin
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show more
Loading…
Add table
Add a link
Reference in a new issue