Added SR_change_bound_Rp flag and corresponding min/max bounds to inp…

…ut namelists. Allows to control limits for WF parameters and proton displacements/forces separately.
DCM-Uni-Paderborn · Aug 22, 2017 · 9ca5113 · 9ca5113
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commit 9ca5113
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Showing 5 changed files with 20 additions and 11 deletions.
diff --git a/input_templates/dati_SR.d b/input_templates/dati_SR.d
@@ -8,6 +8,9 @@ SR_max_SVD_MIN=0.000001        !maximum Singula Value Decomposition minimum valu
 SR_change_bound=T              !set some bounds on the change of the variational parameters ?
 SR_min_change=0.               !minimum change (in percentage) of the variational parameters in a SR step
 SR_max_change=10.              !maximum change (in percentage) of the variational parameters in a SR step
+SR_change_bound_Rp=T           !set some bounds on the change of the protonic displacements (also affects force output!) ?
+SR_min_change_Rp=0.            !minimum change (in percentage) of the protonic positions in a SR step
+SR_max_change_Rp=10.           !maximum change (in percentage) of the protonic positions in a SR step
 SR_adaptative_beta=F           !use the adaptative beta scheme ? (increase beta when SR does not found a new minimum for too long)
 SR_lambda=T                    !use the lambda adaptative scheme ? (explained in reference ...)
 lambda_init=1.                 !initial value for lambda

diff --git a/source/module_dati_mc.f90 b/source/module_dati_mc.f90
@@ -23,8 +23,8 @@ MODULE dati_mc
 	REAL (KIND=8), SAVE :: time_VMC_start
    CHARACTER (LEN=9) :: SR_kind
    LOGICAL, PROTECTED, SAVE :: SR_adaptative_beta, SR_lambda, SR_lambda_Rp
-   LOGICAL, PROTECTED, SAVE :: SR_change_bound, SR_change_bound_Rp = .FALSE.
-   REAL(KIND=8), SAVE :: SR_beta, SR_beta_Rp, SR_max_change, SR_min_change, SR_max_SVD_MIN, SR_maxdeltaPsi
+   LOGICAL, PROTECTED, SAVE :: SR_change_bound, SR_change_bound_Rp
+   REAL(KIND=8), SAVE :: SR_beta, SR_beta_Rp, SR_max_change, SR_min_change, SR_max_change_Rp, SR_min_change_Rp, SR_max_SVD_MIN, SR_maxdeltaPsi
    REAL(KIND=8), SAVE :: lambda_init, min_lambda, max_lambda, lambda_Rp_init, min_lambda_Rp, max_lambda_Rp
    INTEGER, PROTECTED, SAVE :: SR_num_max_WO_MIN
 
@@ -45,9 +45,9 @@ SUBROUTINE inizializza_dati_mc()
 		NAMELIST /dati_ottimizzazione/ opt_SDe, opt_orbital, opt_dynamic_backflow, opt_A_Jee, opt_F_Jee, opt_A_Jep, &
          opt_F_Jep, opt_Jse, opt_Kse, opt_Jsesp, opt_SDse, opt_c_eff_dnfH, opt_rp, costri_rp, costri_rp_param, opt_L
 
-      NAMELIST /dati_SR/ SR_kind, SR_num_max_WO_MIN, SR_beta, SR_beta_Rp, SR_maxdeltaPsi, SR_max_SVD_MIN, &
-         SR_change_bound, SR_min_change, SR_max_change, SR_adaptative_beta, &
-         SR_lambda, lambda_init, min_lambda, max_lambda, &
+    NAMELIST /dati_SR/ SR_kind, SR_num_max_WO_MIN, SR_beta, SR_beta_Rp, SR_maxdeltaPsi, SR_max_SVD_MIN, &
+         SR_change_bound, SR_min_change, SR_max_change, SR_change_bound_Rp, SR_min_change_Rp, SR_max_change_Rp, &
+         SR_adaptative_beta, SR_lambda, lambda_init, min_lambda, max_lambda, &
          SR_lambda_Rp, lambda_Rp_init, min_lambda_Rp, max_lambda_Rp
 
 		CALL CPU_TIME(time_VMC_start)

diff --git a/source/module_variational_opt.f90 b/source/module_variational_opt.f90
@@ -1776,11 +1776,11 @@ SUBROUTINE stochastic_reconfiguration(p0,N,auto_stop,AV_accu)
             END IF
          END IF
          IF (SR_change_bound_Rp) THEN
-            !setto il lambda_Rp in modo che il cambio delle posizioni protoniche non sia maggiore di SR_max_change%
-            IF ( lambda_Rp*lambda2_Rp > DSQRT(((0.01d0*SR_max_change)**2)*&
+            !setto il lambda_Rp in modo che il cambio delle posizioni protoniche non sia maggiore di SR_max_change_Rp%
+            IF ( lambda_Rp*lambda2_Rp > DSQRT(((0.01d0*SR_max_change_Rp)**2)*&
                  DOT_PRODUCT(p0(N-num_coord_Rp+1:N),p0(N-num_coord_Rp+1:N))/&
                  DOT_PRODUCT(dp(N-num_coord_Rp+1:N),dp(N-num_coord_Rp+1:N))) ) THEN
-               lambda2_Rp=(0.01d0*SR_max_change/lambda_Rp)*&
+               lambda2_Rp=(0.01d0*SR_max_change_Rp/lambda_Rp)*&
                   DSQRT( DOT_PRODUCT(p0(N-num_coord_Rp+1:N),p0(N-num_coord_Rp+1:N))/&
                   DOT_PRODUCT(dp(N-num_coord_Rp+1:N),dp(N-num_coord_Rp+1:N)) )
                IF (mpi_myrank==0) THEN
@@ -1790,11 +1790,11 @@ SUBROUTINE stochastic_reconfiguration(p0,N,auto_stop,AV_accu)
                      "VAR_OPT: [change_bound] Cambio delle posizioni protoniche troppo grande, lo riduco di ", lambda2_Rp
                END IF
             END IF
-            !setto il lambda in modo che il cambio delle posizioni protoniche non sia minore di SR_min_change%
-            IF ( lambda_Rp*lambda2_Rp < DSQRT(((0.01d0*SR_min_change)**2)*&
+            !setto il lambda in modo che il cambio delle posizioni protoniche non sia minore di SR_min_change_Rp%
+            IF ( lambda_Rp*lambda2_Rp < DSQRT(((0.01d0*SR_min_change_Rp)**2)*&
                  DOT_PRODUCT(p0(N-num_coord_Rp+1:N),p0(N-num_coord_Rp+1:N))/&
                  DOT_PRODUCT(dp(N-num_coord_Rp+1:N),dp(N-num_coord_Rp+1:N))) ) THEN
-               lambda2_Rp=(0.01d0*SR_min_change/lambda_Rp)*&
+               lambda2_Rp=(0.01d0*SR_min_change_Rp/lambda_Rp)*&
                   DSQRT( DOT_PRODUCT(p0(N-num_coord_Rp+1:N),p0(N-num_coord_Rp+1:N))/&
                   DOT_PRODUCT(dp(N-num_coord_Rp+1:N),dp(N-num_coord_Rp+1:N)) )
                IF (mpi_myrank==0) THEN

diff --git a/test/cmp/templatest.cmp/dati_SR.d b/test/cmp/templatest.cmp/dati_SR.d
@@ -8,6 +8,9 @@ SR_max_SVD_MIN=0.000001        !maximum Singula Value Decomposition minimum valu
 SR_change_bound=T              !set some bounds on the change of the variational parameters ?
 SR_min_change=0.               !minimum change (in percentage) of the variational parameters in a SR step
 SR_max_change=10.              !maximum change (in percentage) of the variational parameters in a SR step
+SR_change_bound_Rp=T           !set some bounds on the change of the protonic displacements (also affects force output!) ?
+SR_min_change_Rp=0.            !minimum change (in percentage) of the protonic positions in a SR step
+SR_max_change_Rp=10.           !maximum change (in percentage) of the protonic positions in a SR step
 SR_adaptative_beta=F           !use the adaptative beta scheme ? (increase beta when SR does not found a new minimum for too long)
 SR_lambda=T                    !use the lambda adaptative scheme ? (explained in reference ...)
 lambda_init=1.                 !initial value for lambda

diff --git a/test/inp/templatest.inp/dati_SR.d b/test/inp/templatest.inp/dati_SR.d
@@ -8,6 +8,9 @@ SR_max_SVD_MIN=0.000001        !maximum Singula Value Decomposition minimum valu
 SR_change_bound=T              !set some bounds on the change of the variational parameters ?
 SR_min_change=0.               !minimum change (in percentage) of the variational parameters in a SR step
 SR_max_change=10.              !maximum change (in percentage) of the variational parameters in a SR step
+SR_change_bound_Rp=T           !set some bounds on the change of the protonic displacements (also affects force output!) ?
+SR_min_change_Rp=0.            !minimum change (in percentage) of the protonic positions in a SR step
+SR_max_change_Rp=10.           !maximum change (in percentage) of the protonic positions in a SR step
 SR_adaptative_beta=F           !use the adaptative beta scheme ? (increase beta when SR does not found a new minimum for too long)
 SR_lambda=T                    !use the lambda adaptative scheme ? (explained in reference ...)
 lambda_init=1.                 !initial value for lambda