Renaming files

src/vmc/CMakeLists.txt

@@ -81,8 +81,8 @@ if (MPI_Fortran_FOUND)
     optx_jas_orb_reduce.f90
     optx_orb_ci.f90
     optx_orb_ci_reduce.f90
-    orbitals_normal.f90
-    orbitals_periodic.f90
+    orbitals_no_qmckl.f90
+    orbitals_qmckl_periodic.f90
     orbitals_qmckl.f90
     orbitals.f90
     pcm.f90
@@ -181,7 +181,7 @@ if (MPI_Fortran_FOUND)
   if (NOT QMCKL_FOUND)
 	  list(REMOVE_ITEM VMC90_SOURCE
          ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_qmckl.f90
-         ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_periodic.f90)
+         ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_qmckl_periodic.f90)
   endif()
 
 
@@ -240,7 +240,7 @@ if (MPI_Fortran_FOUND)
     ${CMAKE_CURRENT_SOURCE_DIR}/ortho_orbitals.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/matinv.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/scale_dist.f90
-    ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_normal.f90
+    ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_no_qmckl.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/orbitals.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/readps_gauss.f90
     ${CMAKE_CURRENT_SOURCE_DIR}/determinante_psit.f90
@@ -298,9 +298,9 @@ if (MPI_Fortran_FOUND)
   # Remove objects to share depending on CMAKE options:
   # --------------------------------------------------------------------
   if (QMCKL_FOUND)
-       list(APPEND SHARED_OBJECTS
-	 ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_qmckl.f90
-         ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_periodic.f90)
+    list(APPEND SHARED_OBJECTS
+      ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_qmckl.f90
+      ${CMAKE_CURRENT_SOURCE_DIR}/orbitals_qmckl_periodic.f90)
   endif()
 
   if (ENABLE_QMMM)

src/vmc/nonloc.f90

@@ -401,14 +401,14 @@ subroutine orbitals_quad(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
 ! Written by Claudia Filippi, modified by Cyrus Umrigar and A. Scemama
 
       use contrl_per, only: iperiodic
-      use orbitals_normal_mod, only: orbitals_quad_normal
+      use orbitals_no_qmckl_mod, only: orbitals_quad_no_qmckl
       use precision_kinds, only: dp
       use qua,     only: nquad
       use system,  only: ncent_tot,nelec
       use vmc_mod, only: norb_tot
 
 #if defined(TREXIO_FOUND) && defined(QMCKL_FOUND) 
-      use orbitals_periodic_mod, only: orbitals_quad_periodic
+      use orbitals_qmckl_periodic_mod, only: orbitals_quad_qmckl_periodic
       use orbitals_qmckl_mod, only: orbitals_quad_qmckl
 #endif
 
@@ -429,10 +429,10 @@ subroutine orbitals_quad(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
       if(iperiodic.eq.0) then
          call orbitals_quad_qmckl(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
       else
-         call orbitals_quad_periodic(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
+         call orbitals_quad_qmckl_periodic(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
       endif
 #else
-      call orbitals_quad_normal(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
+      call orbitals_quad_no_qmckl(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
 #endif
 
 

src/vmc/orbitals.f90

@@ -23,15 +23,15 @@ subroutine orbitals(x,rvec_en,r_en)
       use contrl_per, only: iperiodic
       use contrl_file, only: ounit
       use m_force_analytic, only: iforce_analy
-      use orbitals_normal_mod, only: orbitals_normal
+      use orbitals_no_qmckl_mod, only: orbitals_no_qmckl
       use orbval, only: ddorb, dorb, nadorb, orb
       use precision_kinds, only: dp
       use slater, only: norb, coef
       use system, only: ncent_tot, nelec
       use vmc_mod, only: nwftypeorb
 
 #if defined(TREXIO_FOUND) && defined(QMCKL_FOUND) 
-      use orbitals_periodic_mod, only: orbitals_periodic
+      use orbitals_qmckl_periodic_mod, only: orbitals_qmckl_periodic
       use orbitals_qmckl_mod, only: orbitals_qmckl
 #endif
 
@@ -43,21 +43,18 @@ subroutine orbitals(x,rvec_en,r_en)
       real(dp), dimension(3,nelec,ncent_tot) :: rvec_en
       real(dp), dimension(nelec,ncent_tot) :: r_en
 
-
 #if defined(TREXIO_FOUND) && defined(QMCKL_FOUND) 
       if (iperiodic.eq.0) then
          call orbitals_qmckl(x,rvec_en,r_en)
       else
-         call orbitals_periodic(x,rvec_en,r_en)
+         call orbitals_qmckl_periodic(x,rvec_en,r_en)
       endif
 #else
-      call orbitals_normal(x,rvec_en,r_en)
+      call orbitals_no_qmckl(x,rvec_en,r_en)
 #endif
 
-
       if(iforce_analy.eq.1) call da_orbitals
 
-
       if(ipr.ge.0) then
          do j=1,nwftypeorb
             do iorb=1,norb+nadorb
@@ -131,17 +128,15 @@ subroutine da_orbitals
       subroutine orbitalse(iel,x,rvec_en,r_en,iflag)
 
       use contrl_per, only: iperiodic
-      use orbitals_normal_mod, only: orbitalse_normal
+      use orbitals_no_qmckl_mod, only: orbitalse_no_qmckl
       use precision_kinds, only: dp
       use system, only: ncent_tot, nelec
 
 #if defined(TREXIO_FOUND) && defined(QMCKL_FOUND) 
-      use orbitals_periodic_mod, only: orbitalse_periodic
+      use orbitals_qmckl_periodic_mod, only: orbitalse_qmckl_periodic
       use orbitals_qmckl_mod, only: orbitalse_qmckl
 #endif
 
-
-
       implicit none
 
       integer :: iel, iflag
@@ -154,13 +149,12 @@ subroutine orbitalse(iel,x,rvec_en,r_en,iflag)
       if (iperiodic.eq.0) then
          call orbitalse_qmckl(iel,x,rvec_en,r_en,iflag)
       else
-         call orbitalse_periodic(iel,x,rvec_en,r_en,iflag)
+         call orbitalse_qmckl_periodic(iel,x,rvec_en,r_en,iflag)
       endif
 #else
-      call orbitalse_normal(iel,x,rvec_en,r_en,iflag)
+      call orbitalse_no_qmckl(iel,x,rvec_en,r_en,iflag)
 #endif
 
-
       return
       end
 !------------------------------------------------------------------------------------

src/vmc/orbitals_normal.f90 → src/vmc/orbitals_no_qmckl.f90

@@ -1,4 +1,4 @@
-module orbitals_normal_mod
+module orbitals_no_qmckl_mod
     interface !LAPACK interface
     SUBROUTINE dgemm(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
 ! *  -- Reference BLAS level3 routine --
@@ -16,7 +16,7 @@ SUBROUTINE dcopy(N,DX,INCX,DY,INCY)
   end interface
 contains
 
-subroutine orbitals_normal(x,rvec_en,r_en)
+subroutine orbitals_no_qmckl(x,rvec_en,r_en)
 
     use basis_fns_mod, only: basis_fns
     use coefs, only: nbasis
@@ -31,7 +31,6 @@ subroutine orbitals_normal(x,rvec_en,r_en)
 
     implicit none
 
-
     integer :: i, ider, iorb, k, m
     integer :: m0, j
 
@@ -48,7 +47,6 @@ subroutine orbitals_normal(x,rvec_en,r_en)
     if (.not. allocated(auxdorb)) allocate (auxdorb(norb+nadorb,3))
     if (.not. allocated(auxddorb)) allocate (auxddorb(norb+nadorb))
 
-
     ! get basis functions for all electrons
     ider=2
     if(iforce_analy.eq.1) ider=3
@@ -194,7 +192,7 @@ subroutine orbitals_normal(x,rvec_en,r_en)
 end
 
 
-subroutine orbitalse_normal(iel,x,rvec_en,r_en,iflag)
+subroutine orbitalse_no_qmckl(iel,x,rvec_en,r_en,iflag)
 
     use basis_fns_mod, only: basis_fns
     use coefs, only: nbasis
@@ -207,7 +205,6 @@ subroutine orbitalse_normal(iel,x,rvec_en,r_en,iflag)
     use system, only: ncent_tot, nelec
     use vmc_mod, only: nwftypeorb
 
-
     implicit none
 
     integer :: iel, ider, iflag, iorb, m
@@ -387,7 +384,7 @@ subroutine orbitalse_normal(iel,x,rvec_en,r_en,iflag)
 return
 end
 
-subroutine orbitals_quad_normal(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
+subroutine orbitals_quad_no_qmckl(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
 
     use basis_fns_mod, only: basis_fns
     use coefs,   only: nbasis
@@ -428,7 +425,6 @@ subroutine orbitals_quad_normal(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwf
     ider=0
     if(iforce_analy.gt.0) ider=1
 
-
     if(nwftypeorb.gt.1) iwf=1
     call basis_fns(1,nxquad,nquad*nelec*2,rvec_en,r_en,ider)
     if(nwftypeorb.gt.1) iwf=iwforb

src/vmc/orbitals_qmckl.f90

@@ -111,8 +111,6 @@ subroutine orbitalse_qmckl(iel,x,rvec_en,r_en,iflag)
         stop
     end if
 
-
-
     ! set one electron coordinates
     rc = qmckl_set_point(qmckl_ctx(ictx), 'N', 1_8, x(1:3,iel), 3_8)
     if (rc /= QMCKL_SUCCESS) then
@@ -226,7 +224,6 @@ subroutine orbitals_quad_qmckl(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwfo
         stop
     end if
 
-
     allocate(mo_qmckl(n8, nxquad))
 
     ! Compute the MOs

src/vmc/orbitals_periodic.f90 → src/vmc/orbitals_qmckl_periodic.f90

@@ -1,8 +1,8 @@
-module orbitals_periodic_mod
+module orbitals_qmckl_periodic_mod
 
 contains
 
-subroutine orbitals_periodic(x,rvec_en,r_en)
+subroutine orbitals_qmckl_periodic(x,rvec_en,r_en)
 
     use coefs, only: nbasis
     use find_pimage, only: find_image_pbc
@@ -32,7 +32,6 @@ subroutine orbitals_periodic(x,rvec_en,r_en)
     real(dp) :: rnorm
     character*(1024) :: err_message = ''
 
-
     integer :: i, iorb, k, m
     integer :: m0, j
 
@@ -46,7 +45,6 @@ subroutine orbitals_periodic(x,rvec_en,r_en)
     if (.not. allocated(auxdorb)) allocate (auxdorb(norb+nadorb,3))
     if (.not. allocated(auxddorb)) allocate (auxddorb(norb+nadorb))
 
-
     ! get number of atomic orbitals
     rc = qmckl_get_ao_basis_ao_num(qmckl_ctx(qmckl_no_ctx), na8)
     if (rc /= QMCKL_SUCCESS) then
@@ -210,7 +208,6 @@ subroutine orbitals_periodic(x,rvec_en,r_en)
             ddorb(1:(norb+nadorb),i,1)=auxddorb(1:(norb+nadorb))
         enddo
 
-
     endif
     ! nwftype endif
 
@@ -284,13 +281,12 @@ subroutine orbitals_periodic(x,rvec_en,r_en)
     endif
     ! nwftype endif
 
-
 #endif
 ! vectorization endif
 return
 end
 
-subroutine orbitalse_periodic(iel,x,rvec_en,r_en,iflag)
+subroutine orbitalse_qmckl_periodic(iel,x,rvec_en,r_en,iflag)
 
     use coefs, only: nbasis
     use find_pimage, only: find_image_pbc
@@ -330,7 +326,6 @@ subroutine orbitalse_periodic(iel,x,rvec_en,r_en,iflag)
         ictx = 2
     end if
 
-
     ! get number of atomic orbitals
     rc = qmckl_get_ao_basis_ao_num(qmckl_ctx(ictx), na8)
     if (rc /= QMCKL_SUCCESS) then
@@ -344,7 +339,6 @@ subroutine orbitalse_periodic(iel,x,rvec_en,r_en,iflag)
        stop
     end if
 
-
     ! allocate ao_vlg array
     allocate(ao_qmckl(nbasis, 5))
     ao_qmckl=0.d0
@@ -362,14 +356,12 @@ subroutine orbitalse_periodic(iel,x,rvec_en,r_en,iflag)
        call abort()
     end if
 
-
     ! computing aos zero image
     rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx(ictx), ao_qmckl, nbasis*5_8)
     if (rc /= QMCKL_SUCCESS) then
         print *, 'Error getting AOs from QMCkl zero image'
     endif
 
-
     ! intialize before computation just in case garbage appears
     xqmckl=0.d0
     ! computing images distance for iel
@@ -421,8 +413,6 @@ subroutine orbitalse_periodic(iel,x,rvec_en,r_en,iflag)
     if(allocated(ao_qmckl)) deallocate(ao_qmckl)
     if(allocated(ao_vgl_qmckl)) deallocate(ao_vgl_qmckl)
 
-
-
     if(iflag.gt.0) then
 
         if(nwftypeorb.gt.1) then
@@ -508,7 +498,7 @@ subroutine orbitalse_periodic(iel,x,rvec_en,r_en,iflag)
 return
 end
 
-subroutine orbitals_quad_periodic(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
+subroutine orbitals_quad_qmckl_periodic(nxquad,xquad,rvec_en,r_en,orbn,dorbn,da_orbn,iwforb)
 
     use coefs, only: nbasis
     use find_pimage, only: find_image_pbc