root / src / Hupdate_all.f90 @ 2
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| 1 | 1 | equemene | subroutine hupdate_all(n, ds, dgrad, Hess) |
|---|---|---|---|
| 2 | 1 | equemene | |
| 3 | 1 | equemene | use Path_module, only : hesupd,Hinv |
| 4 | 1 | equemene | use Io_module, only : IoOut |
| 5 | 1 | equemene | |
| 6 | 1 | equemene | IMPLICIT NONE |
| 7 | 1 | equemene | |
| 8 | 1 | equemene | INTEGER, PARAMETER :: KINT=KIND(1) |
| 9 | 1 | equemene | INTEGER, PARAMETER :: KREAL=KIND(1.0D0) |
| 10 | 1 | equemene | |
| 11 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: n |
| 12 | 1 | equemene | real(KREAL), INTENT(IN) :: ds(n), dgrad(n) |
| 13 | 1 | equemene | REAL(KREAL),INTENT(INOUT) :: Hess(n:n) |
| 14 | 1 | equemene | |
| 15 | 1 | equemene | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 16 | 1 | equemene | ! |
| 17 | 1 | equemene | ! This subroutine is a drive for the update of the Hessian |
| 18 | 1 | equemene | ! in the Quasi-Newton optimization step. |
| 19 | 1 | equemene | ! We propose mostly update of the inverse Hessian. |
| 20 | 1 | equemene | ! |
| 21 | 1 | equemene | ! input: |
| 22 | 1 | equemene | ! - n: number of coordinates |
| 23 | 1 | equemene | ! - ds: GeomOld-Geom (expressed in the optimization coord.) |
| 24 | 1 | equemene | ! - dgrad: GradOld-Grad (expressed in the optimization coord.) |
| 25 | 1 | equemene | ! |
| 26 | 1 | equemene | ! input/output: |
| 27 | 1 | equemene | ! - Hess: old Hessian in input, replaced by updated Hessian on output |
| 28 | 1 | equemene | ! |
| 29 | 1 | equemene | !!!!!!!!!!!!!!!! |
| 30 | 1 | equemene | ! |
| 31 | 1 | equemene | ! For now, we propose : |
| 32 | 1 | equemene | ! - For update of inverser Hessian: |
| 33 | 1 | equemene | ! - BFGS |
| 34 | 1 | equemene | ! |
| 35 | 1 | equemene | ! - For update of hessian: |
| 36 | 1 | equemene | ! - Bofill (combination of Murtagh-Sargent and Powell-symmetric-Broyden |
| 37 | 1 | equemene | ! - Murtagh-Sargent |
| 38 | 1 | equemene | ! |
| 39 | 1 | equemene | !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
| 40 | 1 | equemene | |
| 41 | 1 | equemene | |
| 42 | 1 | equemene | |
| 43 | 1 | equemene | interface |
| 44 | 1 | equemene | function valid(string) result (isValid) |
| 45 | 1 | equemene | logical :: isValid |
| 46 | 1 | equemene | character(*), intent(in) :: string |
| 47 | 1 | equemene | end function valid |
| 48 | 1 | equemene | |
| 49 | 1 | equemene | end interface |
| 50 | 1 | equemene | |
| 51 | 1 | equemene | ! ====================================================================== |
| 52 | 1 | equemene | LOGICAL :: Debug |
| 53 | 1 | equemene | |
| 54 | 1 | equemene | ! ====================================================================== |
| 55 | 1 | equemene | |
| 56 | 1 | equemene | debug = valid ('DEBUG HESS') .OR. Valid('DEBUG HUPDATE')
|
| 57 | 1 | equemene | |
| 58 | 1 | equemene | if (debug) WRITE(*,*) "================================= Entering Hupdate_all ===============" |
| 59 | 1 | equemene | |
| 60 | 1 | equemene | SELECT CASE (Hinv) |
| 61 | 1 | equemene | CASE (.TRUE.) |
| 62 | 1 | equemene | SELECT CASE (HesUpd) |
| 63 | 1 | equemene | CASE ("BFGS")
|
| 64 | 1 | equemene | Call Hinvup_BFGS(n,ds,dgrad,hess) |
| 65 | 1 | equemene | CASE DEFAULT |
| 66 | 1 | equemene | WRITE(*,*) Trim(HesUpd) // " not known: using BFGS" |
| 67 | 1 | equemene | Call Hinvup_BFGS(n,ds,dgrad,hess) |
| 68 | 1 | equemene | END SELECT |
| 69 | 1 | equemene | CASE (.FALSE.) |
| 70 | 1 | equemene | SELECT CASE (HesUpd) |
| 71 | 1 | equemene | CASE ("BOFILL")
|
| 72 | 1 | equemene | Call Hupdate_Bofill(n,ds,dgrad,hess) |
| 73 | 1 | equemene | CASE ("MS")
|
| 74 | 1 | equemene | Call Hupdate_MS(n,ds,dgrad,hess) |
| 75 | 1 | equemene | CASE DEFAULT |
| 76 | 1 | equemene | WRITE(*,*) Trim(HesUpd) // " not known: using Bofill" |
| 77 | 1 | equemene | Call Hupdate_Bofill(n,ds,dgrad,hess) |
| 78 | 1 | equemene | END SELECT |
| 79 | 1 | equemene | END SELECT |
| 80 | 1 | equemene | |
| 81 | 1 | equemene | end subroutine hupdate_all |