diff --git a/plugins/local/jastrow/EZFIO.cfg b/plugins/local/jastrow/EZFIO.cfg
index 2eac6aa2..8728916d 100644
--- a/plugins/local/jastrow/EZFIO.cfg
+++ b/plugins/local/jastrow/EZFIO.cfg
@@ -89,6 +89,12 @@ doc: linear coef of functions in 1e-Jastrow
interface: ezfio
size: (jastrow.j1e_size,nuclei.nucl_num)
+[j1e_coef_ao]
+type: double precision
+doc: coefficients of the 1-body Jastrow in AOs
+interface: ezfio
+size: (nuclei.nucl_num)
+
[j1e_expo]
type: double precision
doc: exponenets of functions in 1e-Jastrow
diff --git a/plugins/local/jastrow/README.md b/plugins/local/jastrow/README.md
index f7ea8e02..22486edd 100644
--- a/plugins/local/jastrow/README.md
+++ b/plugins/local/jastrow/README.md
@@ -9,7 +9,7 @@ The main keywords are:
## j2e_type Options
-1. **none:** No 2e-Jastrow is used.
+1. **None:** No 2e-Jastrow is used.
2. **Mu:** 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape:
@@ -28,7 +28,7 @@ The 2-electron Jastrow is multiplied by an envelope \(v\):
-- if `env_type` is **none**: No envelope is used.
+- if `env_type` is **None**: No envelope is used.
- if `env_type` is **Prod_Gauss**:
@@ -50,7 +50,7 @@ The 1-electron Jastrow used is:
-- if `j1e_type` is **none**: No one-electron Jastrow is used.
+- if `j1e_type` is **None**: No one-electron Jastrow is used.
- if `j1e_type` is **Gauss**: We use
@@ -65,4 +65,5 @@ are defined by the tables `j1e_coef` and `j1e_expo`, respectively.
+- if `j1e_type` is **Charge_Harmonizer_AO**: The one-electron Jastrow factor **Charge_Harmonizer** is fitted by the atomic orbitals
diff --git a/plugins/local/ao_many_one_e_ints/listj1b.irp.f b/plugins/local/jastrow/listj1b.irp.f
similarity index 92%
rename from plugins/local/ao_many_one_e_ints/listj1b.irp.f
rename to plugins/local/jastrow/listj1b.irp.f
index 2b049943..49954d47 100644
--- a/plugins/local/ao_many_one_e_ints/listj1b.irp.f
+++ b/plugins/local/jastrow/listj1b.irp.f
@@ -7,7 +7,11 @@ BEGIN_PROVIDER [integer, List_env1s_size]
PROVIDE env_type
- if(env_type .eq. "Prod_Gauss") then
+ if(env_type .eq. "None") then
+
+ List_env1s_size = 1
+
+ elseif(env_type .eq. "Prod_Gauss") then
List_env1s_size = 2**nucl_num
@@ -63,11 +67,17 @@ END_PROVIDER
provide env_type env_expo env_coef
- List_env1s_coef = 0.d0
- List_env1s_expo = 0.d0
- List_env1s_cent = 0.d0
+ if(env_type .eq. "None") then
- if(env_type .eq. "Prod_Gauss") then
+ List_env1s_coef( 1) = 1.d0
+ List_env1s_expo( 1) = 0.d0
+ List_env1s_cent(1:3,1) = 0.d0
+
+ elseif(env_type .eq. "Prod_Gauss") then
+
+ List_env1s_coef = 0.d0
+ List_env1s_expo = 0.d0
+ List_env1s_cent = 0.d0
do i = 1, List_env1s_size
@@ -150,7 +160,11 @@ BEGIN_PROVIDER [integer, List_env1s_square_size]
implicit none
double precision :: tmp
- if(env_type .eq. "Prod_Gauss") then
+ if(env_type .eq. "None") then
+
+ List_env1s_square_size = 1
+
+ elseif(env_type .eq. "Prod_Gauss") then
List_env1s_square_size = 3**nucl_num
@@ -220,11 +234,17 @@ END_PROVIDER
provide env_type env_expo env_coef
- List_env1s_square_coef = 0.d0
- List_env1s_square_expo = 0.d0
- List_env1s_square_cent = 0.d0
+ if(env_type .eq. "None") then
- if(env_type .eq. "Prod_Gauss") then
+ List_env1s_square_coef( 1) = 1.d0
+ List_env1s_square_expo( 1) = 0.d0
+ List_env1s_square_cent(1:3,1) = 0.d0
+
+ elseif(env_type .eq. "Prod_Gauss") then
+
+ List_env1s_square_coef = 0.d0
+ List_env1s_square_expo = 0.d0
+ List_env1s_square_cent = 0.d0
do i = 1, List_env1s_square_size
diff --git a/plugins/local/non_h_ints_mu/jast_1e.irp.f b/plugins/local/non_h_ints_mu/jast_1e.irp.f
index 96275887..c8da0680 100644
--- a/plugins/local/non_h_ints_mu/jast_1e.irp.f
+++ b/plugins/local/non_h_ints_mu/jast_1e.irp.f
@@ -75,6 +75,7 @@ END_PROVIDER
double precision :: a, c, g, tmp_x, tmp_y, tmp_z
double precision :: time0, time1
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
+ double precision, allocatable :: coef_fit(:)
PROVIDE j1e_type
@@ -133,7 +134,7 @@ END_PROVIDER
PROVIDE elec_alpha_num elec_beta_num elec_num
PROVIDE mo_coef
- PROVIDE int2_grad1_u2b_ao
+ PROVIDE int2_grad1_u2e_ao
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
@@ -152,12 +153,59 @@ END_PROVIDER
g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
- call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1)
- call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1)
- call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2b_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1)
+ call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradx, 1)
+ call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, j1e_grady, 1)
+ call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, j1e_gradz, 1)
+
+ FREE int2_grad1_u2e_ao
deallocate(Pa, Pb, Pt)
+ elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
+
+ ! \grad_1 \sum_{\eta} C_{\eta} \chi_{\eta}
+ ! where
+ ! \chi_{\eta} are the AOs
+ ! C_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
+ !
+ ! The - sign is in the parameters C_{\eta}
+
+ PROVIDE aos_grad_in_r_array
+
+ allocate(coef_fit(ao_num))
+
+ call get_j1e_coef_fit_ao(ao_num, coef_fit)
+ call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
+
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i, ipoint, tmp_x, tmp_y, tmp_z, &
+ !$OMP c) &
+ !$OMP SHARED (n_points_final_grid, ao_num, &
+ !$OMP aos_grad_in_r_array, coef_fit, &
+ !$OMP j1e_gradx, j1e_grady, j1e_gradz)
+ !$OMP DO SCHEDULE (static)
+ do ipoint = 1, n_points_final_grid
+
+ tmp_x = 0.d0
+ tmp_y = 0.d0
+ tmp_z = 0.d0
+ do i = 1, ao_num
+ c = coef_fit(i)
+ tmp_x = tmp_x + c * aos_grad_in_r_array(i,ipoint,1)
+ tmp_y = tmp_y + c * aos_grad_in_r_array(i,ipoint,2)
+ tmp_z = tmp_z + c * aos_grad_in_r_array(i,ipoint,3)
+ enddo
+
+ j1e_gradx(ipoint) = tmp_x
+ j1e_grady(ipoint) = tmp_y
+ j1e_gradz(ipoint) = tmp_z
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+ deallocate(coef_fit)
+
else
print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
diff --git a/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f b/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
index 1e95f80a..defe8897 100644
--- a/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
+++ b/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
@@ -1,11 +1,106 @@
! ---
-BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_final_grid, 3)]
+BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
- ! int2_grad1_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(r1,r2)] \phi_i(r2) \phi_j(r2)
+ ! int2_u2e_ao(i,j,ipoint,:) = \int dr2 J_2e(r1,r2) \phi_i(r2) \phi_j(r2)
+ !
+ ! where r1 = r(ipoint)
+ !
+ END_DOC
+
+ implicit none
+ integer :: ipoint, i, j, jpoint
+ double precision :: time0, time1
+ double precision :: x, y, z, r2
+ double precision :: dx, dy, dz
+ double precision :: tmp_ct
+ double precision :: tmp0, tmp1, tmp2, tmp3
+
+ PROVIDE j2e_type
+ PROVIDE Env_type
+
+ call wall_time(time0)
+ print*, ' providing int2_u2e_ao ...'
+
+ if(tc_integ_type .eq. "semi-analytic") then
+
+ if( (j2e_type .eq. "Mu") .and. &
+ ( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
+
+ PROVIDE mu_erf
+ PROVIDE env_type env_val
+ PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
+ PROVIDE Ir2_Mu_gauss_Du
+
+ tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
+
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
+ !$OMP tmp0, tmp1, tmp2, tmp3) &
+ !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
+ !$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
+ !$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
+ !$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
+ !$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
+ !$OMP DO SCHEDULE (static)
+ do ipoint = 1, n_points_final_grid
+
+ x = final_grid_points(1,ipoint)
+ y = final_grid_points(2,ipoint)
+ z = final_grid_points(3,ipoint)
+ r2 = x*x + y*y + z*z
+
+ dx = x * env_val(ipoint)
+ dy = y * env_val(ipoint)
+ dz = z * env_val(ipoint)
+
+ tmp1 = 0.5d0 * env_val(ipoint)
+ tmp0 = tmp1 * r2
+ tmp3 = tmp_ct * env_val(ipoint)
+
+ do j = 1, ao_num
+ do i = 1, ao_num
+
+ tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
+
+ int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
+ enddo
+ enddo
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+ else
+
+ print *, ' Error in int2_u2e_ao: Unknown Jastrow'
+ stop
+
+ endif ! j2e_type
+
+ else
+
+ write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
+ stop
+
+ endif ! tc_integ_type
+
+ call wall_time(time1)
+ print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
+ call print_memory_usage()
+
+END_PROVIDER
+
+! ---
+
+BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_final_grid, 3)]
+
+ BEGIN_DOC
+ !
+ ! int2_grad1_u2e_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2e(r1,r2)] \phi_i(r2) \phi_j(r2)
!
! where r1 = r(ipoint)
!
@@ -22,35 +117,23 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
double precision :: tmp1_x, tmp1_y, tmp1_z
PROVIDE j2e_type
+ PROVIDE Env_type
call wall_time(time0)
+ print*, ' providing int2_grad1_u2e_ao ...'
- print*, ' providing int2_grad1_u2b_ao ...'
-
- if(tc_integ_type .eq. "numeric") then
-
- ! TODO combine 1shot & int2_grad1_u12_ao_num
-
- PROVIDE int2_grad1_u12_ao_num
- int2_grad1_u2b_ao = int2_grad1_u12_ao_num
-
- !PROVIDE int2_grad1_u12_ao_num_1shot
- !int2_grad1_u2b_ao = int2_grad1_u12_ao_num_1shot
-
- elseif(tc_integ_type .eq. "semi-analytic") then
-
- ! ---
+ if(tc_integ_type .eq. "semi-analytic") then
if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
- int2_grad1_u2b_ao = 0.d0
+ int2_grad1_u2e_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
- !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2b_ao)
+ !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@@ -59,9 +142,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
do j = 1, ao_num
do i = 1, ao_num
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
- int2_grad1_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
- int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
- int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
+ int2_grad1_u2e_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
+ int2_grad1_u2e_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
+ int2_grad1_u2e_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
enddo
enddo
enddo
@@ -73,12 +156,12 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
PROVIDE env_type env_val env_grad
PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
- int2_grad1_u2b_ao = 0.d0
+ int2_grad1_u2e_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
- !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2b_ao)
+ !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
@@ -92,9 +175,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
do i = 1, ao_num
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
- int2_grad1_u2b_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
- int2_grad1_u2b_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
- int2_grad1_u2b_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
+ int2_grad1_u2e_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
+ int2_grad1_u2e_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
+ int2_grad1_u2e_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
enddo
enddo
enddo
@@ -110,7 +193,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
- int2_grad1_u2b_ao = 0.d0
+ int2_grad1_u2e_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@@ -120,7 +203,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
- !$OMP Ir2_Mu_long_Du_2, int2_grad1_u2b_ao)
+ !$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
@@ -148,9 +231,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
- int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
- int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
- int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
+ int2_grad1_u2e_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
+ int2_grad1_u2e_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
+ int2_grad1_u2e_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
@@ -159,7 +242,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
else
- print *, ' Error in int2_grad1_u2b_ao: Unknown Jastrow'
+ print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
stop
endif ! j2e_type
@@ -172,10 +255,97 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_f
endif ! tc_integ_type
call wall_time(time1)
- print*, ' wall time for int2_grad1_u2b_ao (min) =', (time1-time0)/60.d0
+ print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
+subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
+
+ implicit none
+ integer , intent(in) :: dim_fit
+ double precision, intent(out) :: coef_fit(dim_fit)
+
+ integer :: i, ipoint
+ double precision :: g
+ double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
+ double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
+ double precision, allocatable :: u1e_tmp(:)
+
+ PROVIDE j1e_type
+ PROVIDE int2_u2e_ao
+ PROVIDE elec_alpha_num elec_beta_num elec_num
+ PROVIDE mo_coef
+ PROVIDE ao_overlap
+
+ ! --- --- ---
+ ! get u1e(r)
+
+ allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
+
+ call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
+ , mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
+ , 0.d0, Pa, size(Pa, 1))
+
+ if(elec_alpha_num .eq. elec_beta_num) then
+ Pb = Pa
+ else
+ call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
+ , mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
+ , 0.d0, Pb, size(Pb, 1))
+ endif
+ Pt = Pa + Pb
+
+ allocate(u1e_tmp(n_points_final_grid))
+
+ g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
+ call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao(1,1,1), ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
+
+ FREE int2_u2e_ao
+
+ deallocate(Pa, Pb, Pt)
+
+ ! --- --- ---
+ ! get A & b
+
+ allocate(A(ao_num,ao_num), b(ao_num))
+
+ A(1:ao_num,1:ao_num) = ao_overlap(1:ao_num,1:ao_num)
+
+ !$OMP PARALLEL &
+ !$OMP DEFAULT (NONE) &
+ !$OMP PRIVATE (i, ipoint) &
+ !$OMP SHARED (n_points_final_grid, ao_num, &
+ !$OMP final_weight_at_r_vector, aos_in_r_array_transp, u1e_tmp, b)
+ !$OMP DO SCHEDULE (static)
+ do i = 1, ao_num
+ b(i) = 0.d0
+ do ipoint = 1, n_points_final_grid
+ b(i) = b(i) + final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * u1e_tmp(ipoint)
+ enddo
+ enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+ deallocate(u1e_tmp)
+
+ ! --- --- ---
+ ! solve Ax = b
+
+ allocate(A_inv(ao_num,ao_num))
+ call get_inverse(A, ao_num, ao_num, A_inv, ao_num)
+ deallocate(A)
+
+ ! coef_fit = A_inv x b
+ call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
+ deallocate(A_inv, b)
+
+ return
+end
+
+! ---
+
+
+
diff --git a/plugins/local/non_h_ints_mu/tc_integ.irp.f b/plugins/local/non_h_ints_mu/tc_integ.irp.f
index 88336485..ed0f8f6b 100644
--- a/plugins/local/non_h_ints_mu/tc_integ.irp.f
+++ b/plugins/local/non_h_ints_mu/tc_integ.irp.f
@@ -63,67 +63,70 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
int2_grad1_u12_ao = 0.d0
- elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
+ !elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
- PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
+ ! PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
- int2_grad1_u12_ao = 0.d0
- !$OMP PARALLEL &
- !$OMP DEFAULT (NONE) &
- !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
- !$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
- !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u12_ao)
- !$OMP DO SCHEDULE (static)
- do ipoint = 1, n_points_final_grid
- x = final_grid_points(1,ipoint)
- y = final_grid_points(2,ipoint)
- z = final_grid_points(3,ipoint)
- do j = 1, ao_num
- do i = 1, ao_num
- tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
- int2_grad1_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
- int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
- int2_grad1_u12_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
- enddo
- enddo
- enddo
- !$OMP END DO
- !$OMP END PARALLEL
+ ! int2_grad1_u12_ao = 0.d0
+ ! !$OMP PARALLEL &
+ ! !$OMP DEFAULT (NONE) &
+ ! !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
+ ! !$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
+ ! !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u12_ao)
+ ! !$OMP DO SCHEDULE (static)
+ ! do ipoint = 1, n_points_final_grid
+ ! x = final_grid_points(1,ipoint)
+ ! y = final_grid_points(2,ipoint)
+ ! z = final_grid_points(3,ipoint)
+ ! do j = 1, ao_num
+ ! do i = 1, ao_num
+ ! tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
+ ! int2_grad1_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
+ ! int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
+ ! int2_grad1_u12_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
+ ! enddo
+ ! enddo
+ ! enddo
+ ! !$OMP END DO
+ ! !$OMP END PARALLEL
- elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
+ !elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
- PROVIDE env_type env_val env_grad
- PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
+ ! PROVIDE env_type env_val env_grad
+ ! PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
- int2_grad1_u12_ao = 0.d0
- !$OMP PARALLEL &
- !$OMP DEFAULT (NONE) &
- !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
- !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
- !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u12_ao)
- !$OMP DO SCHEDULE (static)
- do ipoint = 1, n_points_final_grid
- x = final_grid_points(1,ipoint)
- y = final_grid_points(2,ipoint)
- z = final_grid_points(3,ipoint)
- tmp0 = 0.5d0 * env_val(ipoint)
- tmp0_x = env_grad(1,ipoint)
- tmp0_y = env_grad(2,ipoint)
- tmp0_z = env_grad(3,ipoint)
- do j = 1, ao_num
- do i = 1, ao_num
- tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
- tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
- int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
- int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
- int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
- enddo
- enddo
- enddo
- !$OMP END DO
- !$OMP END PARALLEL
+ ! int2_grad1_u12_ao = 0.d0
+ ! !$OMP PARALLEL &
+ ! !$OMP DEFAULT (NONE) &
+ ! !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
+ ! !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
+ ! !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u12_ao)
+ ! !$OMP DO SCHEDULE (static)
+ ! do ipoint = 1, n_points_final_grid
+ ! x = final_grid_points(1,ipoint)
+ ! y = final_grid_points(2,ipoint)
+ ! z = final_grid_points(3,ipoint)
+ ! tmp0 = 0.5d0 * env_val(ipoint)
+ ! tmp0_x = env_grad(1,ipoint)
+ ! tmp0_y = env_grad(2,ipoint)
+ ! tmp0_z = env_grad(3,ipoint)
+ ! do j = 1, ao_num
+ ! do i = 1, ao_num
+ ! tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
+ ! tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
+ ! int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
+ ! int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
+ ! int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
+ ! enddo
+ ! enddo
+ ! enddo
+ ! !$OMP END DO
+ ! !$OMP END PARALLEL
- elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
+ !elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
+
+ elseif( (j2e_type .eq. "Mu") .and. &
+ ( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
PROVIDE mu_erf
PROVIDE env_type env_val env_grad
@@ -132,8 +135,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
- int2_grad1_u12_ao = 0.d0
-
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
@@ -220,11 +221,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
else
- if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
- FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
- elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
- FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
- elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
+ !if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
+ ! FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
+ !elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
+ ! FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
+ !elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
+
+ if( (j2e_type .eq. "Mu") .and. &
+ ( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2
endif
diff --git a/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f b/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
index 6a30d909..4ace5d1c 100644
--- a/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
+++ b/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
@@ -623,7 +623,7 @@ subroutine test_j1e_grad()
double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: x(:), y(:), z(:)
- PROVIDE int2_grad1_u2b_ao
+ PROVIDE int2_grad1_u2e_ao
PROVIDE mo_coef
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
@@ -652,9 +652,9 @@ subroutine test_j1e_grad()
z(ipoint) = 0.d0
do i = 1, ao_num
do j = 1, ao_num
- x(ipoint) = x(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,1)
- y(ipoint) = y(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,2)
- z(ipoint) = z(ipoint) + g * Pt(i,j) * int2_grad1_u2b_ao(i,j,ipoint,3)
+ x(ipoint) = x(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,1)
+ y(ipoint) = y(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,2)
+ z(ipoint) = z(ipoint) + g * Pt(i,j) * int2_grad1_u2e_ao(i,j,ipoint,3)
enddo
enddo
enddo
diff --git a/plugins/local/non_hermit_dav/biorthog.irp.f b/plugins/local/non_hermit_dav/biorthog.irp.f
index ab12150f..2229e17d 100644
--- a/plugins/local/non_hermit_dav/biorthog.irp.f
+++ b/plugins/local/non_hermit_dav/biorthog.irp.f
@@ -142,7 +142,7 @@ subroutine non_hrmt_diag_split_degen(n, A, leigvec, reigvec, n_real_eigv, eigval
enddo
enddo
-end subroutine non_hrmt_diag_split_degen
+end
! ---
@@ -248,7 +248,7 @@ subroutine non_hrmt_real_diag_new(n, A, leigvec, reigvec, n_real_eigv, eigval)
print*,'Your matrix intrinsically contains complex eigenvalues'
endif
-end subroutine non_hrmt_real_diag_new
+end
! ---
@@ -519,7 +519,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
return
-end subroutine non_hrmt_bieig
+end
! ---
@@ -692,7 +692,7 @@ subroutine non_hrmt_bieig_random_diag(n, A, leigvec, reigvec, n_real_eigv, eigva
return
-end subroutine non_hrmt_bieig_random_diag
+end
! ---
@@ -801,7 +801,7 @@ subroutine non_hrmt_real_im(n, A, leigvec, reigvec, n_real_eigv, eigval)
deallocate( S )
-end subroutine non_hrmt_real_im
+end
! ---
@@ -906,7 +906,7 @@ subroutine non_hrmt_generalized_real_im(n, A, B, leigvec, reigvec, n_real_eigv,
deallocate( S )
-end subroutine non_hrmt_generalized_real_im
+end
! ---
@@ -1042,7 +1042,7 @@ subroutine non_hrmt_bieig_fullvect(n, A, leigvec, reigvec, n_real_eigv, eigval)
return
-end subroutine non_hrmt_bieig_fullvect
+end
! ---
diff --git a/plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f b/plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f
index 4d51b79e..cb38347e 100644
--- a/plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f
+++ b/plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f
@@ -54,7 +54,7 @@ subroutine lapack_diag_non_sym(n, A, WR, WI, VL, VR)
deallocate(Atmp, WORK)
-end subroutine lapack_diag_non_sym
+end
subroutine non_sym_diag_inv_right(n,A,leigvec,reigvec,n_real_eigv,eigval)
@@ -269,7 +269,7 @@ subroutine lapack_diag_non_sym_new(n, A, WR, WI, VL, VR)
deallocate( Atmp )
deallocate( WORK, SCALE_array, RCONDE, RCONDV, IWORK )
-end subroutine lapack_diag_non_sym_new
+end
! ---
@@ -323,7 +323,7 @@ subroutine lapack_diag_non_sym_right(n, A, WR, WI, VR)
! write(*, '(1000(F16.10,X))') VR(:,i)
! enddo
-end subroutine lapack_diag_non_sym_right
+end
! ---
@@ -437,7 +437,7 @@ subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
print*, ' Notice that if you are interested in ground state it is not a problem :)'
endif
-end subroutine non_hrmt_real_diag
+end
! ---
@@ -495,7 +495,7 @@ subroutine lapack_diag_general_non_sym(n, A, B, WR, WI, VL, VR)
deallocate( WORK, Atmp )
-end subroutine lapack_diag_general_non_sym
+end
! ---
@@ -570,7 +570,7 @@ subroutine non_hrmt_general_real_diag(n, A, B, reigvec, leigvec, n_real_eigv, ei
enddo
enddo
-end subroutine non_hrmt_general_real_diag
+end
! ---
@@ -727,7 +727,7 @@ subroutine impose_biorthog_qr(m, n, thr_d, thr_nd, Vl, Vr)
deallocate(tmp)
return
-end subroutine impose_biorthog_qr
+end
! ---
@@ -890,7 +890,7 @@ subroutine impose_biorthog_lu(m, n, Vl, Vr, S)
!stop
return
-end subroutine impose_biorthog_lu
+end
! ---
@@ -996,7 +996,7 @@ subroutine check_EIGVEC(n, m, A, eigval, leigvec, reigvec, thr_diag, thr_norm, s
deallocate( Mtmp )
-end subroutine check_EIGVEC
+end
! ---
@@ -1066,7 +1066,7 @@ subroutine check_degen(n, m, eigval, leigvec, reigvec)
stop
endif
-end subroutine check_degen
+end
! ---
@@ -1169,7 +1169,7 @@ subroutine impose_weighted_orthog_svd(n, m, W, C)
! ---
-end subroutine impose_weighted_orthog_svd
+end
! ---
@@ -1266,7 +1266,7 @@ subroutine impose_orthog_svd(n, m, C)
! ---
-end subroutine impose_orthog_svd
+end
! ---
@@ -1365,7 +1365,7 @@ subroutine impose_orthog_svd_overlap(n, m, C, overlap)
!enddo
deallocate(S)
-end subroutine impose_orthog_svd_overlap
+end
! ---
@@ -1442,7 +1442,7 @@ subroutine impose_orthog_GramSchmidt(n, m, C)
! ---
-end subroutine impose_orthog_GramSchmidt
+end
! ---
@@ -1484,7 +1484,7 @@ subroutine impose_orthog_ones(n, deg_num, C)
endif
enddo
-end subroutine impose_orthog_ones
+end
! ---
@@ -1577,7 +1577,7 @@ subroutine impose_orthog_degen_eigvec(n, e0, C0)
endif
enddo
-end subroutine impose_orthog_degen_eigvec
+end
! ---
@@ -1661,7 +1661,7 @@ subroutine get_halfinv_svd(n, S)
deallocate(S0, Stmp, Stmp2)
-end subroutine get_halfinv_svd
+end
! ---
@@ -1776,7 +1776,7 @@ subroutine check_biorthog_binormalize(n, m, Vl, Vr, thr_d, thr_nd, stop_ifnot)
stop
endif
-end subroutine check_biorthog_binormalize
+end
! ---
@@ -1840,7 +1840,7 @@ subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_
stop
endif
-end subroutine check_weighted_biorthog
+end
! ---
@@ -1907,7 +1907,7 @@ subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_
stop
endif
-end subroutine check_biorthog
+end
! ---
@@ -1949,7 +1949,7 @@ subroutine check_orthog(n, m, V, accu_d, accu_nd, S)
!print*, ' diag acc: ', accu_d
!print*, ' nondiag acc: ', accu_nd
-end subroutine check_orthog
+end
! ---
@@ -2067,7 +2067,7 @@ subroutine reorder_degen_eigvec(n, deg_num, e0, L0, R0)
! endif
! enddo
!
-end subroutine reorder_degen_eigvec
+end
! ---
@@ -2188,7 +2188,7 @@ subroutine impose_biorthog_degen_eigvec(n, deg_num, e0, L0, R0)
endif
enddo
-end subroutine impose_biorthog_degen_eigvec
+end
! ---
@@ -2282,7 +2282,7 @@ subroutine impose_orthog_biorthog_degen_eigvec(n, thr_d, thr_nd, e0, L0, R0)
endif
enddo
-end subroutine impose_orthog_biorthog_degen_eigvec
+end
! ---
@@ -2420,7 +2420,7 @@ subroutine impose_unique_biorthog_degen_eigvec(n, thr_d, thr_nd, e0, C0, W0, L0,
endif
enddo
-end subroutine impose_unique_biorthog_degen_eigvec
+end
! ---
@@ -2503,7 +2503,7 @@ subroutine max_overlap_qr(m, n, S0, V)
! ---
return
-end subroutine max_overlap_qr
+end
! ---
@@ -2538,7 +2538,7 @@ subroutine max_overlap_invprod(n, m, S, V)
deallocate(tmp, invS)
return
-end subroutine max_overlap_invprod
+end
! ---
@@ -2623,7 +2623,7 @@ subroutine impose_biorthog_svd(n, m, L, R)
deallocate(tmp, U, V, D)
-end subroutine impose_biorthog_svd
+end
! ---
@@ -2668,8 +2668,7 @@ subroutine impose_biorthog_inverse(n, m, L, R)
deallocate(S,Lt)
-end subroutine impose_biorthog_inverse
-
+end
! ---
@@ -2831,7 +2830,7 @@ subroutine impose_weighted_biorthog_qr(m, n, thr_d, thr_nd, Vl, W, Vr)
call check_weighted_biorthog_binormalize(m, n, Vl, W, Vr, thr_d, thr_nd, .false.)
return
-end subroutine impose_weighted_biorthog_qr
+end
! ---
@@ -2948,7 +2947,7 @@ subroutine check_weighted_biorthog_binormalize(n, m, Vl, W, Vr, thr_d, thr_nd, s
stop
endif
-end subroutine check_weighted_biorthog_binormalize
+end
! ---
@@ -3066,7 +3065,7 @@ subroutine impose_weighted_biorthog_svd(n, m, overlap, L, R)
deallocate(S)
return
-end subroutine impose_weighted_biorthog_svd
+end
! ---