Merge pull request #79 from scemama/master

qp_install cleaning

config/gfortran.cfg

@@ -11,7 +11,7 @@
 #
 [COMMON]
 FC           : gfortran -ffree-line-length-none -I .
-LAPACK_LIB   : -lblas -llapack
+LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32
 

plugins/QmcChem/pot_ao_pseudo_ints.irp.f

@@ -1,226 +1,3 @@
-BEGIN_PROVIDER [ double precision, aux_pseudo_integral, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
-  implicit none
-  BEGIN_DOC
-! Pseudo-potential
-  END_DOC
-  if (do_pseudo) then
-!    aux_pseudo_integral = aux_pseudo_integral_local + aux_pseudo_integral_non_local 
-!    aux_pseudo_integral = aux_pseudo_integral_local 
-    aux_pseudo_integral = aux_pseudo_integral_non_local 
-  else
-    aux_pseudo_integral = 0.d0
-  endif
-END_PROVIDER
-
- BEGIN_PROVIDER [ double precision, aux_pseudo_integral_local, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
-  implicit none
-  BEGIN_DOC
-! Local pseudo-potential
-  END_DOC
- double precision  :: alpha, beta, gama, delta
- integer           :: num_A,num_B
- double precision  :: A_center(3),B_center(3),C_center(3)
- integer           :: power_A(3),power_B(3)
- integer           :: i,j,k,l,n_pt_in,m
- double precision  ::  Vloc, Vpseudo
-
- double precision  :: cpu_1, cpu_2, wall_1, wall_2, wall_0
- integer           :: thread_num
-
-  aux_pseudo_integral_local = 0.d0
-
-  !! Dump array 
-  integer, allocatable ::  n_k_dump(:)
-  double precision, allocatable ::  v_k_dump(:), dz_k_dump(:) 
- 
-  allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax)) 
-
-
-  !  _                
-  ! /   _. |  _     | 
-  ! \_ (_| | (_ |_| | 
-  !                   
-
-  print*, 'Providing the nuclear electron pseudo integrals '
-
-  call wall_time(wall_1)
-  call cpu_time(cpu_1)
-
-  !$OMP PARALLEL &
-  !$OMP DEFAULT (NONE) &
-  !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
-  !$OMP          num_A,num_B,Z,c,n_pt_in, &
-  !$OMP          v_k_dump,n_k_dump, dz_k_dump, &
-  !$OMP          wall_0,wall_2,thread_num) & 
-  !$OMP SHARED (aux_basis_num_sqrt,aux_basis_prim_num,aux_basis_expo_transp,aux_basis_power,aux_basis_nucl,nucl_coord,aux_basis_coef_transp, &
-  !$OMP         aux_pseudo_integral_local,nucl_num,nucl_charge, &
-  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
-  !$OMP         wall_1)
-  
-  !$OMP DO SCHEDULE (guided)
-
-  do j = 1, aux_basis_num_sqrt
-
-   num_A = aux_basis_nucl(j)
-   power_A(1:3)= aux_basis_power(j,1:3)
-   A_center(1:3) = nucl_coord(num_A,1:3)
-
-  do i = 1, aux_basis_num_sqrt
-
-   num_B = aux_basis_nucl(i)
-   power_B(1:3)= aux_basis_power(i,1:3)
-   B_center(1:3) = nucl_coord(num_B,1:3)
-
-    do l=1,aux_basis_prim_num(j)
-     alpha = aux_basis_expo_transp(l,j)
-  
-    do m=1,aux_basis_prim_num(i)
-      beta = aux_basis_expo_transp(m,i)
-      double precision :: c
-      c = 0.d0
-       
-      do  k = 1, nucl_num
-        double precision :: Z
-        Z = nucl_charge(k)
-  
-        C_center(1:3) = nucl_coord(k,1:3)
-  
-        v_k_dump = pseudo_v_k(k,1:pseudo_klocmax)
-        n_k_dump = pseudo_n_k(k,1:pseudo_klocmax)
-        dz_k_dump =  pseudo_dz_k(k,1:pseudo_klocmax)
-
-        c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, &
-                     A_center,power_A,alpha,B_center,power_B,beta,C_center)
-  
-      enddo
-      aux_pseudo_integral_local(i,j) = aux_pseudo_integral_local(i,j) + &
-                                   aux_basis_coef_transp(l,j)*aux_basis_coef_transp(m,i)*c
-     enddo
-     enddo
-  enddo
-
-    call wall_time(wall_2)
-    if (thread_num == 0) then
-      if (wall_2 - wall_0 > 1.d0) then
-        wall_0 = wall_2
-        print*, 100.*float(j)/float(aux_basis_num_sqrt), '% in ',  &
-                                 wall_2-wall_1, 's'
-      endif
-    endif
-  enddo
-
- !$OMP END DO
- !$OMP END PARALLEL
-
-
-  deallocate(n_k_dump,v_k_dump, dz_k_dump)
-
- END_PROVIDER
-
-
- BEGIN_PROVIDER [ double precision, aux_pseudo_integral_non_local, (aux_basis_num_sqrt,aux_basis_num_sqrt)]
-  implicit none
-  BEGIN_DOC
-! Local pseudo-potential
-  END_DOC
- double precision  :: alpha, beta, gama, delta
- integer           :: num_A,num_B
- double precision  :: A_center(3),B_center(3),C_center(3)
- integer           :: power_A(3),power_B(3)
- integer           :: i,j,k,l,n_pt_in,m
- double precision  ::  Vloc, Vpseudo
-
- double precision  :: cpu_1, cpu_2, wall_1, wall_2, wall_0
- integer           :: thread_num
-
-  aux_pseudo_integral_non_local = 0.d0
-
-  !! Dump array 
-  integer, allocatable ::  n_kl_dump(:,:)
-  double precision, allocatable ::  v_kl_dump(:,:), dz_kl_dump(:,:) 
- 
-  allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax)) 
-
-  !  _                
-  ! /   _. |  _     | 
-  ! \_ (_| | (_ |_| | 
-  !                   
-
-  print*, 'Providing the nuclear electron pseudo integrals '
-
-  call wall_time(wall_1)
-  call cpu_time(cpu_1)
-
-  !$OMP PARALLEL &
-  !$OMP DEFAULT (NONE) &
-  !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
-  !$OMP          num_A,num_B,Z,c,n_pt_in, &
-  !$OMP          n_kl_dump, v_kl_dump, dz_kl_dump, &
-  !$OMP          wall_0,wall_2,thread_num) & 
-  !$OMP SHARED (aux_basis_num_sqrt,aux_basis_prim_num,aux_basis_expo_transp,aux_basis_power,aux_basis_nucl,nucl_coord,aux_basis_coef_transp, &
-  !$OMP         aux_pseudo_integral_non_local,nucl_num,nucl_charge, &
-  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
-  !$OMP         wall_1)
-  
-  !$OMP DO SCHEDULE (guided)
-
-  do j = 1, aux_basis_num_sqrt
-
-   num_A = aux_basis_nucl(j)
-   power_A(1:3)= aux_basis_power(j,1:3)
-   A_center(1:3) = nucl_coord(num_A,1:3)
-
-  do i = 1, aux_basis_num_sqrt
-
-   num_B = aux_basis_nucl(i)
-   power_B(1:3)= aux_basis_power(i,1:3)
-   B_center(1:3) = nucl_coord(num_B,1:3)
-
-    do l=1,aux_basis_prim_num(j)
-     alpha = aux_basis_expo_transp(l,j)
-  
-    do m=1,aux_basis_prim_num(i)
-      beta = aux_basis_expo_transp(m,i)
-      double precision :: c
-      c = 0.d0
-       
-      do  k = 1, nucl_num
-        double precision :: Z
-        Z = nucl_charge(k)
-  
-        C_center(1:3) = nucl_coord(k,1:3)
-  
-        n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-
-        c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
-  
-      enddo
-      aux_pseudo_integral_non_local(i,j) = aux_pseudo_integral_non_local(i,j) + &
-                                   aux_basis_coef_transp(l,j)*aux_basis_coef_transp(m,i)*c
-     enddo
-     enddo
-  enddo
-
-    call wall_time(wall_2)
-    if (thread_num == 0) then
-      if (wall_2 - wall_0 > 1.d0) then
-        wall_0 = wall_2
-        print*, 100.*float(j)/float(aux_basis_num_sqrt), '% in ',  &
-                                 wall_2-wall_1, 's'
-      endif
-    endif
-  enddo
-
- !$OMP END DO
- !$OMP END PARALLEL
-
-
-  deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
-
-
-END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size)  ]
  implicit none
@@ -240,9 +17,11 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
  integer :: n_a(3)
  double precision :: a(3), c(3), g_a
  integer :: i,j,k,l,m,n,p
- double precision :: r(pseudo_grid_size), dr, Ulc
+ double precision :: dr, Ulc
  double precision :: y
+ double precision, allocatable :: r(:)
 
+ allocate (r(pseudo_grid_size))
  dr = pseudo_grid_rmax/dble(pseudo_grid_size)
  r(1) = 0.d0
  do j=2,pseudo_grid_size
@@ -269,6 +48,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
      enddo
    enddo
  enddo
+ deallocate(r)
 
 END_PROVIDER
 
@@ -291,8 +71,11 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
  integer :: n_a(3)
  double precision :: a(3), c(3), g_a
  integer :: i,j,k,l,m,n,p
- double precision :: r(pseudo_grid_size), dr, Ulc
+ double precision :: dr, Ulc
  double precision :: y
+ double precision, allocatable :: r(:)
+
+ allocate (r(pseudo_grid_size))
 
  dr = pseudo_grid_rmax/dble(pseudo_grid_size)
  r(1) = 0.d0
@@ -315,6 +98,7 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
      enddo
    enddo
  enddo
+ deallocate(r)
 
 END_PROVIDER
 

plugins/QmcChem/pseudo.irp.f

@@ -3,169 +3,6 @@ subroutine write_pseudopotential
   BEGIN_DOC
 !  Write the pseudo_potential into the EZFIO file
   END_DOC
-!  call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
-!  call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
   call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
 end
 
-
-BEGIN_PROVIDER [ double precision, pseudo_matrix, (aux_basis_num_sqrt,aux_basis_num_sqrt) ]
- implicit none
- BEGIN_DOC
- ! Pseudo-potential expressed in the basis of ao products
- END_DOC
-
- integer :: i,j,k,l
- integer :: info, m,n, lwork, lda, ldu, ldvt
- integer, allocatable :: iwork(:)
- character :: jobz
- double precision, allocatable :: a(:,:),work(:)
-
- double precision,allocatable :: U(:,:)
- double precision,allocatable :: Vt(:,:)
- double precision,allocatable :: S(:), B(:)
-
-
-
- jobz = 'A'
- m = aux_basis_num
- n = aux_basis_num
- lda = size(aux_basis_overlap_matrix,1)
- ldu = lda
- ldvt = lda
- lwork = -1
-
-! allocate (A(lda,n), U(ldu,n), Vt(ldvt,n), S(n), work(1), b(n), iwork(8*n))
- allocate (A(lda,n), U(ldu,n), Vt(ldvt,n), S(n), work(1), b(n),iwork(1))
-
- work(1) = 1
- do i=1,n
-   do j=1,n
-     A(i,j) = aux_basis_overlap_matrix(i,j)
-   enddo
- enddo
-
-! call dgesdd(jobz, m, n, A, lda, s, u, ldu, vt, ldvt, work, lwork, iwork, info)
- call dgesvd(jobz, jobz, m, n, a, lda, s, u, ldu, vt, ldvt, work, lwork, info)
- lwork = int(work(1))
- deallocate(work)
-
- print *,  'Fitting pseudo-potentials'
-
- allocate(work(lwork))
-! call dgesdd(jobz, m, n, A, lda, s, u, ldu, vt, ldvt, work, lwork, iwork, info)
- call dgesvd(jobz, jobz, m, n, a, lda, s, u, ldu, vt, ldvt, work, lwork, info)
- deallocate(work)
-
- do i=1,n
- print *,  i, s(i)
- enddo
-
- do k=1,n
-   if (s(k) < 1.d-1) then
-     s(k) = 0.d0
-   else
-     s(k) = 1.d0/s(k)
-   endif
-   do m=1,n
-     Vt(m,k) = S(m) * Vt(m,k) 
-   enddo
- enddo
- call dgemm('N','N',n,n,n,1.d0,U,lda,Vt,ldvt,0.d0,A,lda)
-! do k=1,n
-!  do l=1,n
-!   A(k,l) = 0.d0
-!   do m=1,n
-!    A(k,l) = A(k,l) + U(k,m) * Vt(m,l)
-!   enddo
-! enddo
-
- do k=1,n
-   i = aux_basis_idx(1,k)
-   j = aux_basis_idx(2,k)
-   b(k) = aux_pseudo_integral(i,j)
- enddo
-
- do k=1,n
-   S(k) = 0.d0
- enddo
- do l=1,n
-   do k=1,n
-     S(k) = S(k) + A(k,l) * b(l)
-   enddo
- enddo
-
- do k=1,aux_basis_num
-   i = aux_basis_idx(1,k)
-   j = aux_basis_idx(2,k)
-   pseudo_matrix(i,j) = S(k)
-   pseudo_matrix(j,i) = S(k)
- enddo
- deallocate(a,b,s,iwork,u,vt)
-
-print *,  'Done'
- if (info /= 0) then
-   print *,  info
-   stop 'pseudo fit failed'
- endif
-END_PROVIDER
-
-
-
-
-
-!BEGIN_PROVIDER [ double precision, pseudo_matrix, (ao_num,ao_num) ]
-! implicit none
-! BEGIN_DOC
-! ! Pseudo-potential expressed in the basis of ao products
-! END_DOC
-!
-! integer :: i,j,k
-! integer :: info, n, lwork, lda, ldb, nrhs
-! character :: uplo
-! integer, allocatable :: ipiv(:)
-! double precision, allocatable :: a(:,:),work(:), b(:)
-!
-! uplo = 'L'
-! n = aux_basis_num
-! nrhs = 1
-! lda = size(aux_basis_overlap_matrix,1)
-! ldb = n
-! lwork = -1
-!
-! print *,  'Fitting pseudo-potentials'
-! allocate(work(1),a(lda,n),ipiv(n),b(n))
-! work(1) = 1
-! do i=1,n
-!   do j=1,n
-!     a(i,j) = aux_basis_overlap_matrix(i,j)
-!   enddo
-! enddo
-!
-! do k=1,n
-!   i = aux_basis_idx(1,k)
-!   j = aux_basis_idx(2,k)
-!   b(k) = ao_pseudo_integral(i,j)
-! enddo
-! call dsysv( uplo, n, nrhs, a, lda, ipiv, b, ldb, work, lwork, info )
-! lwork = int(work(1))
-! deallocate(work)
-!
-! allocate(work(lwork))
-! call dsysv( uplo, n, nrhs, a, lda, ipiv, b, ldb, work, lwork, info )
-! deallocate(work,ipiv)
-! do k=1,aux_basis_num
-!   i = aux_basis_idx(1,k)
-!   j = aux_basis_idx(2,k)
-!   pseudo_matrix(i,j) = b(k)
-!   pseudo_matrix(j,i) = b(k)
-! enddo
-! deallocate(a,b)
-!
-!print *,  'Done'
-! if (info /= 0) then
-!   print *,  info
-!   stop 'pseudo fit failed'
-! endif
-!END_PROVIDER
-

scripts/compilation/cache_compile.py

@@ -18,7 +18,9 @@ p = re.compile(ur'-I IRPF90_temp/\S*\s+')
 mod = re.compile(ur'module\s+(?P<mod>\S+).+end\s?module\s+(?P=mod)?',
                  re.MULTILINE | re.IGNORECASE)
 
-TMPDIR = "/tmp/qp_compiler/"
+tmpdir_root = os.environ.get("TMPDIR",failobj="/dev/shm")
+TMPDIR = os.path.join(tmpdir_root,os.environ["USER"],"qp_compiler") 
+
 
 
 def return_filename_to_cache(command):
@@ -67,7 +69,7 @@ def cache_utility(command):
     # Create temp directory
 
     try:
-        os.mkdir("/tmp/qp_compiler/")
+        os.makedirs(TMPDIR)
     except OSError:
         pass
 

scripts/compilation/qp_create_ninja.py

@@ -19,7 +19,11 @@ try:
     from read_compilation_cfg import get_compilation_option
     from docopt import docopt
 except ImportError:
-    print "source .quantum_package.rc"
+    f = os.path.realpath(os.path.join(os.path.dirname(__file__),"..","..","quantum_package.rc"))
+    print """
+Error:
+ source %s
+"""%f
     sys.exit(1)
 
 header = r"""#
@@ -253,7 +257,7 @@ def ninja_ezfio_rule():
 
     install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a")
     l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag
-    l_cmd += ["ninja && ln -f {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
+    l_cmd += ["ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)]
 
     l_string = ["rule build_ezfio",
                 "   command = {0}".format(" ; ".join(l_cmd)),
@@ -677,7 +681,8 @@ def ninja_dot_tree_build(path_module):
 def create_build_ninja_module(path_module):
 
     l_string = ["rule update_build_ninja_root",
-                "   command = qp_create_ninja.py update", ""]
+                "   command = {0} update".format(__file__),
+                ""]
 
     l_string += ["rule make_local_binaries",
                  "   command = ninja -f {0} module_{1}".format(
@@ -709,7 +714,8 @@ def create_build_ninja_module(path_module):
 def create_build_ninja_global():
 
     l_string = ["rule update_build_ninja_root",
-                "   command = qp_create_ninja.py update", ""]
+                "   command = {0} update".format(__file__),
+                ""]
 
     l_string += ["rule make_all_binaries",
                  "  command = ninja -f {0}".format(ROOT_BUILD_NINJA),

scripts/module/qp_install_module.py

@@ -1,10 +1,12 @@
 #!/usr/bin/env python
 # -*- coding: utf-8 -*-
 """
-Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
+Usage: 
-       qp_install_module.py install <name>...
        qp_install_module.py create -n <name> [<children_module>...]
        qp_install_module.py download -n <name> [<path_folder>...]
+       qp_install_module.py install <name>...
+       qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
+       qp_install_module.py uninstall <name>...
 
 
 Options:
@@ -69,7 +71,7 @@ if __name__ == '__main__':
 
         m_instance = ModuleHandler(l_repository)
 
-        for module in m_instance.l_module:
+        for module in sorted(m_instance.l_module):
             print "* {0}".format(module)
 
     elif arguments["create"]:
@@ -143,6 +145,29 @@ if __name__ == '__main__':
             for module_to_cp in l_module_to_cp:
                     src = os.path.join(qp_root_plugin, module_to_cp)
                     des = os.path.join(qp_root_src, module_to_cp)
-                    os.symlink(src, des)
+                    try:
+                        os.symlink(src, des)
+                    except OSError:
+                        print "Your src directory is broken. Please remove %s"%des
+                        raise
             print "Done"
             print "You can now compile as usual"
+
+    elif arguments["uninstall"]:
+
+        d_local = get_dict_child([qp_root_src])
+        l_name = arguments["<name>"]
+
+        l_failed = [ name for name in l_name if name not in d_local ]
+        if l_failed:
+            print "Modules not installed:"
+            for name in sorted(l_failed):
+                print "* %s"%name
+            sys.exit(1)
+        else:
+            def unlink(x):
+                try:
+                    os.unlink(os.path.join(qp_root_src,x))
+                except OSError:
+                    print "%s is a core module which can not be renmoved"%x
+            map(unlink,l_name) 

src/DensityFit/.gitignore

@@ -1,5 +0,0 @@
-IRPF90_temp/
-IRPF90_man/
-irpf90.make
-irpf90_entities
-tags

src/DensityFit/NEEDED_CHILDREN_MODULES

@@ -1 +0,0 @@
-AOs Pseudo

src/DensityFit/README.rst

@@ -1,82 +0,0 @@
-=================
-DensityFit Module
-=================
-
-In this module, the basis of all the products of atomic orbitals is built.
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-`aux_basis_coef <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L94>`_
-  Exponents and coefficients of the auxiliary basis
-
-
-`aux_basis_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L37>`_
-  Exponents of the auxiliary basis
-
-
-`aux_basis_expo <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L93>`_
-  Exponents and coefficients of the auxiliary basis
-
-
-`aux_basis_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L36>`_
-  Exponents of the auxiliary basis
-
-
-`aux_basis_four_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/overlap.irp.f#L1>`_
-  \int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
-
-
-`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
-  aux_basis_idx(k) -> i,j
-
-
-`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
-  Exponents of the auxiliary basis
-
-
-`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
-  Number of auxiliary basis functions
-
-
-`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
-  Number of auxiliary basis functions
-
-
-`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
-  Number of auxiliary basis functions
-
-
-`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
-  Auxiliary basis set
-
-
-`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
-  Exponents of the auxiliary basis
-
-
-`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
-  Exponents of the auxiliary basis
-
-
-`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
-  = ao_prim_num_max
-
-
-`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
-  Undocumented
-
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-.. image:: tree_dependency.png
-
-* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
-* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
-

src/DensityFit/aux_basis.ezfio_config

@@ -1,12 +0,0 @@
-aux_basis
-  aux_basis_num             integer
-  aux_basis_num_sqrt        integer
-  aux_basis_idx             integer       (2,aux_basis_aux_basis_num)
-  aux_basis_prim_num        integer       (aux_basis_aux_basis_num_sqrt)
-  aux_basis_nucl            integer       (aux_basis_aux_basis_num_sqrt)
-  aux_basis_power           integer       (aux_basis_aux_basis_num_sqrt,3)
-  aux_basis_prim_num_max    integer       = maxval(aux_basis_aux_basis_prim_num)
-  aux_basis_coef            double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
-  aux_basis_expo            double precision (aux_basis_aux_basis_num_sqrt,aux_basis_aux_basis_prim_num_max)
-
-

src/DensityFit/aux_basis.irp.f

@@ -1,130 +0,0 @@
- BEGIN_PROVIDER [ integer, aux_basis_num_sqrt ]
-&BEGIN_PROVIDER [ integer, aux_basis_num ]
-&BEGIN_PROVIDER [ integer, aux_basis_num_8 ]
- implicit none
- BEGIN_DOC
- ! Number of auxiliary basis functions
- END_DOC
- integer :: align_double
-
- if (do_pseudo) then
-!   aux_basis_num_sqrt = ao_num + ao_pseudo_num
-   aux_basis_num_sqrt = ao_num 
- else
- endif
-
- aux_basis_num = aux_basis_num_sqrt * (aux_basis_num_sqrt+1)/2 
- aux_basis_num_8 = align_double(aux_basis_num)
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, aux_basis_idx, (2,aux_basis_num) ]
- implicit none
- BEGIN_DOC
-! aux_basis_idx(k) -> i,j
- END_DOC
- integer :: i,j,k
- k=0
- do j=1,aux_basis_num_sqrt
-   do i=1,j
-     k = k+1
-     aux_basis_idx(1,k) = i
-     aux_basis_idx(2,k) = j
-   enddo
- enddo
-END_PROVIDER
-
- BEGIN_PROVIDER [ double precision, aux_basis_expo_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
-&BEGIN_PROVIDER [ double precision, aux_basis_coef_transp, (ao_prim_num_max_align,aux_basis_num_sqrt) ]
-&BEGIN_PROVIDER [ integer, aux_basis_prim_num, (aux_basis_num_sqrt) ]
-&BEGIN_PROVIDER [ integer, aux_basis_power, (aux_basis_num_sqrt,3) ]
-&BEGIN_PROVIDER [ integer, aux_basis_nucl, (aux_basis_num_sqrt) ]
- implicit none
- BEGIN_DOC
- ! Exponents of the auxiliary basis
- END_DOC
- integer                        :: i,j
- do j=1,ao_num
-   do i=1,ao_prim_num_max
-     aux_basis_expo_transp(i,j) = ao_expo_ordered_transp(i,j)
-     aux_basis_coef_transp(i,j) = ao_coef_normalized_ordered_transp(i,j)
-   enddo
- enddo
- do i=1,ao_num
-   aux_basis_prim_num(i) = ao_prim_num(i)
-   aux_basis_nucl(i) = ao_nucl(i)
-   aux_basis_power(i,1:3) = ao_power(i,1:3)
- enddo
-
-! do j=1,ao_pseudo_num
-!   aux_basis_expo_transp(1,ao_num+j) = 0.5d0*pseudo_ao_expo(j)
-!   aux_basis_coef_transp(1,ao_num+j) = 1.d0
-!   aux_basis_power(ao_num+j,1:3) = 0
-!   aux_basis_prim_num(ao_num+j) = 1
-!   aux_basis_nucl(ao_num+j) = pseudo_ao_nucl(j)
-! enddo
-  
-END_PROVIDER
-
-
-BEGIN_PROVIDER [ double precision, aux_basis_overlap_matrix, (aux_basis_num_8,aux_basis_num) ]
- implicit none
- BEGIN_DOC  
-! Auxiliary basis set
- END_DOC
- integer :: m,n,i,j,k,l
- double precision :: aux_basis_four_overlap
-
- aux_basis_overlap_matrix(1,1) = aux_basis_four_overlap(1,1,1,1)
- !$OMP PARALLEL DO PRIVATE(i,j,k,l,m,n) SCHEDULE(GUIDED)
- do m=1,aux_basis_num
-   i = aux_basis_idx(1,m)
-   j = aux_basis_idx(2,m)
-   do n=1,m
-     k = aux_basis_idx(1,n)
-     l = aux_basis_idx(2,n)
-     aux_basis_overlap_matrix(m,n) = aux_basis_four_overlap(i,j,k,l)
-     aux_basis_overlap_matrix(n,m) = aux_basis_overlap_matrix(m,n) 
-   enddo
- enddo
- !$OMP END PARALLEL DO
-
-END_PROVIDER
-
- BEGIN_PROVIDER [ double precision, aux_basis_expo, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
-&BEGIN_PROVIDER [ double precision, aux_basis_coef, (aux_basis_num_sqrt,aux_basis_prim_num_max) ]
- implicit none
- BEGIN_DOC
- ! Exponents and coefficients of the auxiliary basis
- END_DOC
- integer :: i,j
- aux_basis_expo = 0.d0
- aux_basis_coef = 0.d0
- do j=1,aux_basis_num_sqrt
-   do i=1,aux_basis_prim_num(j)
-     aux_basis_expo(j,i) = aux_basis_expo_transp(i,j)
-     aux_basis_coef(j,i) = aux_basis_coef_transp(i,j)
-   enddo
- enddo
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, aux_basis_prim_num_max ]
- implicit none
- BEGIN_DOC
- ! = ao_prim_num_max
- END_DOC
- aux_basis_prim_num_max = ao_prim_num_max
-END_PROVIDER
-
-
-subroutine save_aux_basis
- implicit none
- call ezfio_set_aux_basis_aux_basis_num(aux_basis_num)
- call ezfio_set_aux_basis_aux_basis_num_sqrt(aux_basis_num_sqrt)
- call ezfio_set_aux_basis_aux_basis_idx(aux_basis_idx)
- call ezfio_set_aux_basis_aux_basis_prim_num(aux_basis_prim_num)
- call ezfio_set_aux_basis_aux_basis_nucl(aux_basis_nucl)
- call ezfio_set_aux_basis_aux_basis_power(aux_basis_power)
- call ezfio_set_aux_basis_aux_basis_coef(aux_basis_coef)
- call ezfio_set_aux_basis_aux_basis_expo(aux_basis_expo)
-end

src/DensityFit/overlap.irp.f

@@ -1,66 +0,0 @@
-double precision function aux_basis_four_overlap(i,j,k,l)
-  implicit none
-  BEGIN_DOC
-! \int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr
-  END_DOC
-  integer,intent(in)             :: i,j,k,l
-  integer                        :: p,q,r,s
-  double precision               :: I_center(3),J_center(3),K_center(3),L_center(3)
-  integer                        :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
-  double precision               :: overlap_x,overlap_y,overlap_z, overlap
-  include 'Utils/constants.include.F'
-  double precision               :: P_new(0:max_dim,3),P_center(3),fact_p,pp
-  double precision               :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
-  integer                        :: iorder_p(3), iorder_q(3)
-  
-  dim1 = n_pt_max_integrals
-  
-  num_i = aux_basis_nucl(i)
-  num_j = aux_basis_nucl(j)
-  num_k = aux_basis_nucl(k)
-  num_l = aux_basis_nucl(l)
-  aux_basis_four_overlap = 0.d0
-  
-  do p = 1, 3
-    I_power(p) = aux_basis_power(i,p)
-    J_power(p) = aux_basis_power(j,p)
-    K_power(p) = aux_basis_power(k,p)
-    L_power(p) = aux_basis_power(l,p)
-    I_center(p) = nucl_coord(num_i,p)
-    J_center(p) = nucl_coord(num_j,p)
-    K_center(p) = nucl_coord(num_k,p)
-    L_center(p) = nucl_coord(num_l,p)
-  enddo
-  
-  do p = 1, aux_basis_prim_num(i)
-    double precision               :: coef1
-    coef1 = aux_basis_coef_transp(p,i)
-    do q = 1, aux_basis_prim_num(j)
-      call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
-          aux_basis_expo_transp(p,i),aux_basis_expo_transp(q,j),                 &
-          I_power,J_power,I_center,J_center,dim1)
-      double precision               :: coef2
-      coef2 = coef1*aux_basis_coef_transp(q,j)*fact_p
-      do r = 1, aux_basis_prim_num(k)
-        double precision               :: coef3
-        coef3 = coef2*aux_basis_coef_transp(r,k)
-        do s = 1, aux_basis_prim_num(l)
-          double precision               :: general_primitive_integral
-          call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,    &
-              aux_basis_expo_transp(r,k),aux_basis_expo_transp(s,l),             &
-              K_power,L_power,K_center,L_center,dim1)
-          double precision               :: coef4
-          coef4 = coef3*aux_basis_coef_transp(s,l)*fact_q
-          call overlap_gaussian_xyz(P_center,Q_center,pp,qq,iorder_p,iorder_q,overlap_x,overlap_y,overlap_z,overlap,dim1)
-          aux_basis_four_overlap +=  coef4 * overlap 
-        enddo ! s
-      enddo  ! r
-    enddo   ! q
-  enddo    ! p
-    
-end
-
-! TODO : Schwartz acceleration
-
-
-

src/Pseudo/EZFIO.cfg

@@ -79,10 +79,4 @@ doc: QMC grid
 interface: ezfio
 size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
 
-[pseudo_matrix]
-type: double precision
-doc: QMC grid 
-interface: ezfio
-size: (aux_basis.aux_basis_num_sqrt,aux_basis.aux_basis_num_sqrt)
-