More rho-core cleanup: interpolation routines renamed and moved to upflib/

PHonon/Gamma/dvpsi_kb.f90

@@ -55,7 +55,7 @@ SUBROUTINE dvpsi_kb(ik,nu)
      mu = 3*(na-1)
      IF ( u(mu+1,nu)**2+u(mu+2,nu)**2+u(mu+3,nu)**2> 1.0d-12) THEN
         nt=ityp(na)
-        IF (upf(nt)%nlcc) CALL drhoc (nt, ngl, gl, tpiba2, rhocg )
+        IF (upf(nt)%nlcc) CALL interp_rhc (nt, ngl, gl, tpiba2, rhocg )
         has_nlcc = has_nlcc .or. upf(nt)%nlcc
         DO ng = 1,ngm
            gtau = tpi * ( g(1,ng)*tau(1,na) + &

PHonon/Gamma/dynmatcc.f90

@@ -63,7 +63,7 @@ SUBROUTINE dynmatcc(dyncc)
   DO na=1,nat
      nta=ityp(na)
      IF ( upf(nta)%nlcc ) THEN
-        CALL drhoc (nta, ngl, gl, tpiba2, rhocg)
+        CALL interp_rhc (nta, ngl, gl, tpiba2, rhocg)
         DO ig=1,ngm
            exg = tpi* ( g(1,ig)*tau(1,na) + &
                         g(2,ig)*tau(2,na) + &
@@ -89,7 +89,7 @@ SUBROUTINE dynmatcc(dyncc)
         DO nb=1,nat
            ntb=ityp(nb)
            IF ( upf(ntb)%nlcc ) THEN
-              CALL drhoc (ntb, ngl, gl, tpiba2, rhocg)
+              CALL interp_rhc (ntb, ngl, gl, tpiba2, rhocg)
               DO ig=1,ngm
                  exg = tpi* ( g(1,ig)*tau(1,nb) + &
                               g(2,ig)*tau(2,nb) + &

PHonon/PH/set_drhoc.f90

@@ -49,7 +49,7 @@ subroutine set_drhoc (q, drc)
   ALLOCATE ( rhc(ngm) )
   do nt = 1, ntyp
      if ( upf(nt)%nlcc ) then
-        call drhoc( nt, ngm, qg2, tpiba2, rhc )
+        call interp_rhc( nt, ngm, qg2, tpiba2, rhc )
         drc (:,nt) = CMPLX(rhc(:), kind=dp)
      else
         drc (:,nt) = (0.0_dp, 0.0_dp)

PW/CMakeLists.txt

@@ -44,11 +44,9 @@ set(src_pw
    src/Coul_cut_2D.f90 
    src/d_matrix.f90 
    src/data_structure.f90 
-   src/deriv_drhoc.f90 
    src/divide_class.f90 
    src/divide_class_so.f90 
    src/divide_et_impera.f90 
-   src/drhoc.f90 
    src/rotate_wfc.f90 
    src/run_driver.f90 
    src/dvloc_of_g.f90 

PW/src/Makefile

@@ -55,11 +55,9 @@ coset.o \
 Coul_cut_2D.o \
 d_matrix.o \
 data_structure.o \
-deriv_drhoc.o \
 divide_class.o \
 divide_class_so.o \
 divide_et_impera.o \
-drhoc.o \
 rotate_wfc.o \
 run_driver.o \
 dvloc_of_g.o \

PW/src/force_cc.f90

@@ -89,7 +89,7 @@ SUBROUTINE force_cc( forcecc )
   DO nt = 1, ntyp
      IF ( upf(nt)%nlcc ) THEN
         !
-        CALL drhoc( nt, ngl, gl, tpiba2, rhocg )
+        CALL interp_rhc( nt, ngl, gl, tpiba2, rhocg )
         !
 #if !defined(_OPENACC)
         !$omp parallel do private( tau1,tau2,tau3,forcecc_x,forcecc_y,forcecc_z,&

PW/src/set_rhoc.f90

@@ -51,9 +51,9 @@ SUBROUTINE set_rhoc
      DO nt = 1, ntyp
         IF ( upf(nt)%nlcc ) THEN
            !
-           ! drhoc computes the radial fourier transform for each shell of g vec
+           ! interp_rhc computes the radial fourier transform for each shell of g vec
            !
-           CALL drhoc (nt, ngl, gl, tpiba2, rhocg)
+           CALL interp_rhc (nt, ngl, gl, tpiba2, rhocg)
            !
            !     multiply by the structure factor and sum
            !

PW/src/stres_cc.f90

@@ -87,7 +87,7 @@ SUBROUTINE stres_cc( sigmaxcc )
   DO nt = 1, ntyp
      IF ( upf(nt)%nlcc ) THEN
         !
-        CALL drhoc( nt, ngl, gl, tpiba2, rhocg )
+        CALL interp_rhc( nt, ngl, gl, tpiba2, rhocg )
         !
         ! ... diagonal term
         IF (gstart==2) THEN
@@ -104,7 +104,7 @@ SUBROUTINE stres_cc( sigmaxcc )
                                    strf(ng,nt)) * rhocg(igtongl(ng)) * fact
         ENDDO
         !
-        CALL deriv_drhoc( nt, ngl, gl, tpiba2, rhocg )
+        CALL interp_drhc( nt, ngl, gl, tpiba2, rhocg )
         !
         ! ... non diagonal term (g=0 contribution missing)
         !

upflib/CMakeLists.txt

@@ -13,6 +13,8 @@ set(src_upflib
     init_tab_rho.f90
     init_tab_rhc.f90
     interp_atwfc.f90
+    interp_rhc.f90
+    interp_drhc.f90
     init_us_2_base.f90
     gth.f90
     paw_variables.f90

upflib/Makefile

@@ -29,6 +29,8 @@ dqvan2.o \
 dylmr2.o \
 gth.o \
 interp_atwfc.o \
+interp_rhc.o \
+interp_drhc.o \
 paw_variables.o \
 pseudo_types.o \
 qvan2.o \

upflib/interp_drhc.f90

@@ -6,11 +6,11 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 !----------------------------------------------------------------------------
-SUBROUTINE deriv_drhoc( nt, ngl, gl, tpiba2, drhocg )
+SUBROUTINE interp_drhc( nt, ngl, gl, tpiba2, drhocg )
   !--------------------------------------------------------------------------
   !! Calculates the Fourier transform of \(d\text{Rho}_c/dG\).
   !
-  USE kinds
+  USE upf_kinds, ONLY : dp
   USE uspp_data, ONLY : tab_rhc, dq
   !
   IMPLICIT NONE
@@ -56,5 +56,5 @@ SUBROUTINE deriv_drhoc( nt, ngl, gl, tpiba2, drhocg )
   !
   RETURN
   !
-END SUBROUTINE deriv_drhoc
+END SUBROUTINE interp_drhc
 

upflib/interp_rhc.f90

@@ -7,11 +7,11 @@
 !
 !
 !-----------------------------------------------------------------------
-SUBROUTINE drhoc( nt, ngl, gl, tpiba2, rhocg )
+SUBROUTINE interp_rhc( nt, ngl, gl, tpiba2, rhocg )
   !-----------------------------------------------------------------------
   !! Calculates the radial Fourier transform of the core charge.
   !
-  USE kinds,     ONLY : dp
+  USE upf_kinds, ONLY : dp
   USE uspp_data, ONLY : tab_rhc, dq
   !
   IMPLICIT NONE
@@ -55,4 +55,4 @@ SUBROUTINE drhoc( nt, ngl, gl, tpiba2, rhocg )
   ENDDO
   !$acc end data
   !
-END SUBROUTINE drhoc
+END SUBROUTINE interp_rhc