Changed pseudo_ao in EZFIO

2024-06-20 12:12:13 +02:00 · 2015-05-26 21:37:17 +02:00 · 2015-05-26 21:37:17 +02:00 · 1e12737e0e
commit 1e12737e0e
parent 2138113a95
7 changed files with 172 additions and 19 deletions
--- a/scripts/get_basis.sh
+++ b/scripts/get_basis.sh
@ -51,5 +51,7 @@ then
    ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
 else
    ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
+#    echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
+#    echo $PWD/BASIS
 fi

--- a/src/MRCC/README.rst
+++ b/src/MRCC/README.rst
@ -20,6 +20,51 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.

+`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L51>`_
+  Davidson diagonalization with specific diagonal elements of the H matrix
+  .br
+  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L1>`_
+  Davidson diagonalization.
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit number for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L355>`_
+  Computes v_0 = H|u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+
 `mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
  Undocumented

--- a/src/Pseudo/EZFIO.cfg
+++ b/src/Pseudo/EZFIO.cfg
@ -59,19 +59,25 @@ default: False
 type: integer
 doc: Nb of points of the QMC grid 
 interface: input
-default: 100
+default: 1000

 [pseudo_grid_rmax]
 type: double precision
 doc: R_maxof the QMC grid 
 interface: input
-default: 4.0
+default: 10.0

-[pseudo_grid]
+[ao_pseudo_grid]
 type: double precision
 doc: QMC grid 
 interface: output
-size: (pseudo.pseudo_grid_size,ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num)
+size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
+
+[mo_pseudo_grid]
+type: double precision
+doc: QMC grid 
+interface: output
+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
--- a/src/QmcChem/README.rst
+++ b/src/QmcChem/README.rst
@ -8,6 +8,39 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.

+`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L225>`_
+  Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
+  .br
+  <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
+  title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
+
+`aux_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L1>`_
+  Pseudo-potential
+
+`aux_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L15>`_
+  Local pseudo-potential
+
+`aux_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L121>`_
+  Local pseudo-potential
+
+`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L276>`_
+  Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
+  .br
+  <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
+  title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
+
+`test_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
+  Undocumented
+
+`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L11>`_
+  Pseudo-potential expressed in the basis of ao products
+
+`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L1>`_
+  Write the pseudo_potential into the EZFIO file
+
+`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/save_for_qmcchem.irp.f#L1>`_
+  Undocumented
+


 Needed Modules
--- a/src/QmcChem/pot_ao_pseudo_ints.irp.f
+++ b/src/QmcChem/pot_ao_pseudo_ints.irp.f
@ -220,9 +220,9 @@ END_PROVIDER
  deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)


- END_PROVIDER
+END_PROVIDER

-BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num)  ]
+BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size)  ]
 implicit none
 BEGIN_DOC
 ! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
@ -249,19 +249,19 @@ BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo
   r(j) = r(j-1) + dr
 enddo

- pseudo_grid = 0.d0
- do k=1,nucl_num
-   c(1:3) = nucl_coord(k,1:3)
-   do l=0,pseudo_lmax
-     do i=1,ao_num
-       a(1:3) = nucl_coord(ao_nucl(i),1:3)
-       n_a(1:3) = ao_power(i,1:3)
-       do j=1,pseudo_grid_size
+ ao_pseudo_grid = 0.d0
+ do j=1,pseudo_grid_size
+   do k=1,nucl_num
+     c(1:3) = nucl_coord(k,1:3)
+     do l=0,pseudo_lmax
+       do i=1,ao_num
+         a(1:3) = nucl_coord(ao_nucl(i),1:3)
+         n_a(1:3) = ao_power(i,1:3)
         do p=1,ao_prim_num(i)
           g_a = ao_expo_ordered_transp(p,i)
           do m=-l,l
             y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
-             pseudo_grid(j,i,m,l,k) = pseudo_grid(j,i,m,l,k) +           &
+             ao_pseudo_grid(i,m,l,k,j) = ao_pseudo_grid(i,m,l,k,j) + &
                 ao_coef_normalized_ordered_transp(p,i)*y
           enddo
         enddo
@ -273,3 +273,70 @@ BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo
 END_PROVIDER


+BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (mo_tot_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size)  ]
+ implicit none
+ BEGIN_DOC
+! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
+!
+! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
+! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
+ END_DOC
+ ! l,m    : Y(l,m) parameters
+ ! c(3)   : pseudopotential center
+ ! a(3)   : Atomic Orbital center
+ ! n_a(3) : Powers of x,y,z in the Atomic Orbital
+ ! g_a    : Atomic Orbital exponent      
+ ! r      : Distance between the Atomic Orbital center and the considered point
+ double precision, external :: ylm_orb
+ 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 :: y
+
+ dr = pseudo_grid_rmax/dble(pseudo_grid_size)
+ r(1) = 0.d0
+ do j=2,pseudo_grid_size
+   r(j) = r(j-1) + dr
+ enddo
+
+ mo_pseudo_grid = 0.d0
+ do n=1,pseudo_grid_size
+   do k=1,nucl_num
+     do l=0,pseudo_lmax
+       do m=-l,l
+         do j=1,mo_tot_num
+           do i=1,ao_num
+!             mo_pseudo_grid(
+!         ao_pseudo_grid(j,i,m,l,k) = ao_pseudo_grid(j,i,m,l,k) +           &
+           enddo
+         enddo
+       enddo
+     enddo
+   enddo
+ enddo
+
+END_PROVIDER
+
+double precision function test_pseudo_grid(i,j)
+  implicit none
+  integer, intent(in) :: i,j
+  integer :: k,l,m,n
+  double precision :: r, dr,u
+  dr = pseudo_grid_rmax/dble(pseudo_grid_size)
+
+  test_pseudo_grid = 0.d0
+  r = 0.d0
+  do k=1,pseudo_grid_size
+    do n=1,nucl_num
+      do l = 0,pseudo_lmax
+        u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
+        do m=-l,l
+          test_pseudo_grid +=  ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u 
+        enddo
+      enddo
+    enddo
+    r = r+dr
+  enddo
+end
+!
--- a/src/QmcChem/pseudo.irp.f
+++ b/src/QmcChem/pseudo.irp.f
@ -4,7 +4,7 @@ subroutine write_pseudopotential
 !  Write the pseudo_potential into the EZFIO file
  END_DOC
 !  call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
-  call ezfio_set_pseudo_pseudo_grid(pseudo_grid)
+  call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
 end


--- a/src/QmcChem/save_for_qmcchem.irp.f
+++ b/src/QmcChem/save_for_qmcchem.irp.f
@ -1,8 +1,8 @@
 program save_for_qmc
 read_wf = .True.
 TOUCH read_wf
-!  call save_dets_qmcchem
 call write_spindeterminants 
-! call write_pseudopotential
-! call save_aux_basis
+ if (do_pseudo) then
+   call write_pseudopotential
+ endif
 end