nested-fit 5.6.4.dev118__tar.gz → 5.6.4.dev119__tar.gz

{nested_fit-5.6.4.dev118 → nested_fit-5.6.4.dev119}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: nested_fit
-Version: 5.6.4.dev118
+Version: 5.6.4.dev119
 Summary: The nested_fit package.
 Author: Martino Trassinelli, Lune Maillard, César Godinho
 Project-URL: Homepage, https://github.com/martinit18/nested_fit

{nested_fit-5.6.4.dev118 → nested_fit-5.6.4.dev119}/nested_fit.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: nested_fit
-Version: 5.6.4.dev118
+Version: 5.6.4.dev119
 Summary: The nested_fit package.
 Author: Martino Trassinelli, Lune Maillard, César Godinho
 Project-URL: Homepage, https://github.com/martinit18/nested_fit

{nested_fit-5.6.4.dev118 → nested_fit-5.6.4.dev119}/nested_fit.egg-info/SOURCES.txt

@@ -166,7 +166,6 @@ src/Mod_metadata.f90.in
 src/Mod_options.f90
 src/Mod_parameters.f90
 src/Mod_perfprof.f90
-src/Mod_potentials (conflicted copy 2026-05-18 190309).f90
 src/Mod_potentials.f90
 src/Mod_search_new_point.f90
 src/Mod_timestamp.f90

{nested_fit-5.6.4.dev118 → nested_fit-5.6.4.dev119}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "nested_fit"
-version = "5.6.4.dev118"
+version = "5.6.4.dev119"
 description = "The nested_fit package."
 readme = "README.md"
 
@@ -65,7 +65,7 @@ archs = ["x86_64", "arm64"]
 archs = ["x86_64"]
 
 [tool.setuptools_scm]
-fallback_version = "5.6.4.dev118"
+fallback_version = "5.6.4.dev119"
 
 [options]
 python_requires = ">=3.8"

nested_fit-5.6.4.dev118/src/Mod_potentials.f90

@@ -1,261 +0,0 @@
-MODULE MOD_POTENTIALS
-  ! Module of energy potential landscapes, no real data are involved here
-
-  ! Module for the input parameter definition
-  USE MOD_PARAMETERS !, ONLY: npar, funcname, funcid, searchid
-
-  ! Module for logging
-  USE MOD_LOGGER
-
-  IMPLICIT NONE
-  PUBLIC :: SELECT_LIKELIHOODFCN
-
-  REAL(8)    :: a_norm=0.
-
-CONTAINS
-
-
-  SUBROUTINE INIT_LIKELIHOOD_POT()
-    ! Initialize the normal likelihood with data files and special function
-    
-    CALL LOG_TRACE('Initialization of func likelihood.')
-
-    !IF (funcname.eq.'TEST_ROSENBROCK') THEN
-    !   CALL INIT_ROSENBROCK()
-    !END IF
-    
-    funcid = SELECT_LIKELIHOODFCN(funcname(1))
-
-  END SUBROUTINE INIT_LIKELIHOOD_POT
-
-  !#####################################################################################################################
-
-
-  REAL(8) FUNCTION LOGLIKELIHOOD_WITH_TEST_POT(npar, par)
-    ! Make some tests first if required
-
-    INTEGER, INTENT(IN) :: npar
-    REAL(8), DIMENSION(npar), INTENT(IN) :: par
-
-
-    LOGLIKELIHOOD_WITH_TEST_POT = LOGLIKELIHOOD_POT(npar,par)
-
-  END FUNCTION LOGLIKELIHOOD_WITH_TEST_POT
-
-  !------------------------------------------------------------------------------------------------------------------------
-  ! TODO(César): In reality this should be in another file, but I am following the previous "rules"...
-  FUNCTION SELECT_LIKELIHOODFCN(funcname)
-    IMPLICIT NONE
-    INTEGER*4 SELECT_LIKELIHOODFCN
-    CHARACTER*64 funcname
-
-    IF(calc_mode.EQ.'POTENTIAL') THEN
-      IF(funcname.eq.'ENERGY_HARM_3D') THEN
-        SELECT_LIKELIHOODFCN = 0
-      ELSE IF(funcname.eq.'ENERGY_LJ_3D_PBC') THEN
-        SELECT_LIKELIHOODFCN = 1
-      ELSE
-        ! SELECT_LIKELIHOODFCN = -1
-        CALL LOG_ERROR_HEADER()
-        CALL LOG_ERROR('You selected the calculation mode`'//TRIM(calc_mode)//'`.')
-        CALL LOG_ERROR('Select a valid potential to be explored.')
-        CALL LOG_ERROR('Aborting Execution...')
-        CALL LOG_ERROR_HEADER()
-      END IF
-    ELSE IF(calc_mode.EQ.'Q_POTENTIAL') THEN
-      IF(funcname.eq.'Q_ENERGY_HARM_3D') THEN
-        SELECT_LIKELIHOODFCN = 2
-      ELSE
-        ! SELECT_LIKELIHOODFCN = -1
-        CALL LOG_ERROR_HEADER()
-        CALL LOG_ERROR('You selected the calculation mode`'//TRIM(calc_mode)//'`.')
-        CALL LOG_ERROR('Select a valid potential to be explored.')
-        CALL LOG_ERROR('Aborting Execution...')
-        CALL LOG_ERROR_HEADER()
-      END IF
-    END IF
-
-    RETURN
-  END
-
-  REAL(8) FUNCTION LOGLIKELIHOOD_POT(npar, par)
-    ! Main likelihood function
-
-    INTEGER, INTENT(IN) :: npar
-    REAL(8), DIMENSION(npar), INTENT(IN) :: par
-    REAL(8), DIMENSION(4) :: en_decomp ! To use with quantum potential that output the decomposition of the energy into averaged potential and replica interaction as well as the temperature
-
-    !$OMP CRITICAL
-    ncall = ncall + 1
-    IF(ncall == 1.E+9) THEN
-       ncall9=ncall9+1
-       ncall=0
-    END IF
-    !$OMP END CRITICAL
-    
-    ! Select the test function
-    SELECT CASE (funcid)
-    CASE (0)
-       LOGLIKELIHOOD_POT = ENERGY_HARM_3D(npar, par)
-    CASE (1)
-       LOGLIKELIHOOD_POT = ENERGY_LJ_3D_PBC(npar, par)
-    CASE (2)
-       en_decomp = Q_ENERGY_HARM_3D(npar, par)
-       LOGLIKELIHOOD_POT = -en_decomp(1)
-    END SELECT
-
-
-  END FUNCTION LOGLIKELIHOOD_POT
-
-
-  FUNCTION LOGLIKELIHOOD_POT_WRITE(npar, par)
-    ! Likelihood function for writing
-
-    INTEGER, INTENT(IN) :: npar
-    REAL(8), DIMENSION(npar), INTENT(IN) :: par
-    REAL(8), DIMENSION(4) :: LOGLIKELIHOOD_POT_WRITE ! When not quantum, vector completed with 0 and sign need to be changed
-
-    ! Select the test function
-    SELECT CASE (funcid)
-    CASE (0)
-       LOGLIKELIHOOD_POT_WRITE = (/-ENERGY_HARM_3D(npar, par), 0.d0, 0.d0, 0.d0/)
-    CASE (1)
-       LOGLIKELIHOOD_POT_WRITE = (/-ENERGY_LJ_3D_PBC(npar, par), 0.d0, 0.d0, 0.d0/)
-    CASE (2)
-       LOGLIKELIHOOD_POT_WRITE = Q_ENERGY_HARM_3D(npar, par)
-    END SELECT
-
-
-  END FUNCTION LOGLIKELIHOOD_POT_WRITE
-
-
-  !#####################################################################################################################
-
-  SUBROUTINE FINAL_LIKELIHOOD_POT(live_max,par_mean,par_median_w)
-    ! Final action for the likelihood function
-
-    REAL(8), DIMENSION(npar), INTENT(IN) :: live_max, par_mean, par_median_w
-
-    CALL LOG_MESSAGE_HEADER()
-    CALL LOG_MESSAGE('End of potential exploration.')
-    CALL LOG_MESSAGE('Number of calls : '//TRIM(ADJUSTL(INT8_TO_STR_INLINE(ncall))))
-    CALL LOG_MESSAGE_HEADER()
-    ! OPEN(11,FILE='nf_output_n_likelihood_calls.txt',STATUS= 'UNKNOWN')
-    ! WRITE(11,*) ncall
-    ! CLOSE(11)
-
-  END SUBROUTINE FINAL_LIKELIHOOD_POT
-
-
-  !#####################################################################################################################
-  !############################################## AVAILABLE FUNCTIONS ##################################################
-  !#####################################################################################################################
-
-
-  REAL(8) FUNCTION ENERGY_HARM_3D(npar, par)
-    !> The parameters are the positions of the points (...,x_i,y_i,z_i,....)
-    !> Potential of the form eps*SUM(x-i**2+y_i**2+z_i**2)
-
-    INTEGER, INTENT(IN) :: npar
-    REAL(8), DIMENSION(:), INTENT(IN) :: par
-    REAL(8), PARAMETER :: pi=3.141592653589793d0
-    REAL(8), PARAMETER ::  eps=1.
-    REAL(8), DIMENSION(npar) :: x     
-    INTEGER(4) :: N, i
-    REAL(8) :: rij, ener
-
-    x = par
-    N=INT(npar/3)
-    
-    ener=0.
-    DO i=1,N
-      rij=(x(i*3-2))**2+(x(i*3-1))**2+(x(i*3))**2
-      ener=ener+eps*(rij)   
-    END DO
-    
-    ENERGY_HARM_3D=-ener
-  END FUNCTION ENERGY_HARM_3D
-
-
-!#####################################################################################################################   
-
-  REAL(8) FUNCTION ENERGY_LJ_3D_PBC(npar, par)
-    !> The parameters are the positions of the points (...,x_i,y_i,z_i,....)
-    !> Potential of the form 4*eps*((rij/r0)**12-(rij/r0)**6) with rij=sqrt((x_i-x_j)**2+(y_i-y_j)**2+(z_i-z_j)**2) with periodic boundary conditions
-
-    INTEGER, INTENT(IN) :: npar
-    REAL(8), DIMENSION(:), INTENT(IN) :: par
-    REAL(8), PARAMETER :: pi=3.141592653589793d0
-    REAL(8), PARAMETER ::  eps=1.
-    REAL(8), DIMENSION(npar-1) :: x     
-    INTEGER(4) :: N, i, j
-    REAL(8) :: rij, ener, r0, dx, dy, dz, box_x, box_y, box_z
-    
-    r0=par(1)
-    x = par(2:)
-    N=INT(npar/3)
-    box_x=par_bnd2(2)-par_bnd1(2)
-    box_y=par_bnd2(3)-par_bnd1(3)
-    box_z=par_bnd2(4)-par_bnd1(4)
-    
-    ener=0.
-    DO i=1,N
-      DO j=i+1,N
-        dx=x(i*3-2)-x(j*3-2)
-        dy=x(i*3-1)-x(j*3-1)
-        dz=x(i*3)-x(j*3)
-        dx=dx-box_x*NINT(dx/box_x)
-        dy=dy-box_y*NINT(dy/box_y)
-        dz=dz-box_z*NINT(dz/box_z)
-        rij=SQRT(dx**2+dy**2+dz**2)
-        IF(rij<=3*r0) ener=ener+4*eps*((r0/rij)**12-(r0/rij)**6-(1./3.)**12+(1./3.)**6) 
-      END DO    
-    END DO
-    
-    !ener=ener+0.5*k*(SUM(x(1:npar:2))**2+SUM(x(2:npar:2))**2)!/npar
-
-    ENERGY_LJ_3D_PBC=-ener!*1./N
-  END FUNCTION ENERGY_LJ_3D_PBC
-  
-  !##################################################################################################################### 
-  FUNCTION Q_ENERGY_HARM_3D(npar, par)
-    !> First parameters N (number of atoms), P (number of replicas), tau (temperature), m (mass of atoms), omega (harmonic potential parameters) 
-    !> Parameters are in the order (x_11,y_11,z_11,...,x_1N,y_1N,z_1N,...,x_ij,y_ij,z_ij,...,x_P1,y_P1,z_P1,...,x_PN,y_PN,z_PN)
-    !> with 1<=i<=P, 1<=j<=N
-    !> hbar=1, k_b=1
-
-    INTEGER, INTENT(IN) :: npar
-    REAL(8), DIMENSION(:), INTENT(IN) :: par
-    REAL(8), DIMENSION(4) :: Q_ENERGY_HARM_3D
-    REAL(8), PARAMETER :: pi=3.141592653589793d0
-    REAL(8) ::  eps
-    REAL(8), DIMENSION(SIZE(par)-5+3*INT(par(1))) :: x     
-    INTEGER(4) :: N, i, j, P, k, ind_xi, ind_xj
-    REAL(8) :: rij, ener, omega, tau, m, rharm, harm, V
-
-    N=INT(par(1))
-    P=INT(par(2))
-    tau=par(3)
-    m=par(4)
-    omega=par(5)
-    eps=0.5*m*omega**2
-    x(:3*N*P) = par(6:)
-    x((3*N*P+1):) = par(6:(5+3*N)) !Replica P+1 is replica 1
-    ener=0.
-    harm=0.
-    V=0.
-    DO k=1,P
-      DO i=1,N
-        ind_xi=(k-1)*3*N+(i-1)*3 !starting index for i
-        rharm=(x(ind_xi+1)-x(ind_xi+3*N+1))**2+(x(ind_xi+2)-x(ind_xi+3*N+2))**2+(x(ind_xi+3)-x(ind_xi+3*N+3))**2 !harmonic interaction between neighbouring replicas
-        harm=harm+0.5*P*tau**2*m*rharm
-        rij=(x(ind_xi+1))**2+(x(ind_xi+2))**2+(x(ind_xi+3))**2
-        V=V+eps*(rij)/P
-      END DO
-    END DO
-    ener = V + harm
-    Q_ENERGY_HARM_3D=(/ener,V,harm,tau/)
-  END FUNCTION Q_ENERGY_HARM_3D
-
-
-END MODULE MOD_POTENTIALS