/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/matutils/ |
H A D | convert_z2d.F | 9 subroutine convert_z2d (g_z, g_a, g_b) argument 18 integer, intent(in) :: g_z ! complex valued GA 40 call ga_check_handle (g_z, 42 call ga_inquire (g_z, dtype, dim1, dim2) 95 call convert_z2d_parallel (dim1, dim2, g_z, g_a, g_b) !XXXASB 107 subroutine convert_z2d_serial (n, g_z, g_a, g_b) argument 116 integer, intent(in) :: g_z 139 call ga_get (g_z, i, i, j, j, val_z, 1) 234 subroutine convert_z2d_parallel (n1, n2, g_z, g_a, g_b) !XXXASB argument 243 integer, intent(in) :: g_z [all …]
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H A D | convert_d2z.F | 11 subroutine convert_d2z (aa, g_a, bb, g_b, g_z) argument 26 integer, intent(in) :: g_z ! complex valued GA 79 call ga_check_handle (g_z, 81 call ga_inquire (g_z, dtype, dim1, dim2) 120 call convert_d2z_parallel (dim1, dim2, g_ascal, g_bscal, g_z) !XXXASB 142 subroutine convert_d2z_serial (n, g_a, g_b, g_z) argument 157 integer, intent(in) :: g_z 179 call ga_put (g_z, i, i, j, j, val_z, 1) 194 subroutine convert_d2z_parallel (n1, n2, g_a, g_b, g_z) !XXXASB argument 210 integer, intent(in) :: g_z [all …]
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H A D | matutils.F | 190 call ga_check_handle (g_z, 192 call ga_inquire (g_z, dtype, n1, n2) 205 call convert_z2d (g_z, g_re, g_im) 362 subroutine mat_ztrace (g_z, ztr) argument 390 call ga_check_handle (g_z, 408 ztr = ga_zdot (g_z, g_ident) 828 integer, intent(in) :: g_z 849 call ga_check_handle (g_z, 867 call ga_transpose (g_z, g_zhc) 911 call ga_check_handle (g_z, [all …]
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H A D | zmat_checksum.F | 8 double precision function zmat_checksum (g_z) 18 integer, intent(in) :: g_z ! matrix to output 35 call ga_check_handle (g_z, 38 call ga_inquire (g_z, dtype, n1, n2) 57 call convert_z2d (g_z, g_re, g_im)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/matutils/ |
H A D | convert_z2d.F | 9 subroutine convert_z2d (g_z, g_a, g_b) argument 18 integer, intent(in) :: g_z ! complex valued GA 40 call ga_check_handle (g_z, 42 call ga_inquire (g_z, dtype, dim1, dim2) 95 call convert_z2d_parallel (dim1, dim2, g_z, g_a, g_b) !XXXASB 107 subroutine convert_z2d_serial (n, g_z, g_a, g_b) argument 116 integer, intent(in) :: g_z 139 call ga_get (g_z, i, i, j, j, val_z, 1) 234 subroutine convert_z2d_parallel (n1, n2, g_z, g_a, g_b) !XXXASB argument 243 integer, intent(in) :: g_z [all …]
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H A D | convert_d2z.F | 11 subroutine convert_d2z (aa, g_a, bb, g_b, g_z) argument 26 integer, intent(in) :: g_z ! complex valued GA 79 call ga_check_handle (g_z, 81 call ga_inquire (g_z, dtype, dim1, dim2) 120 call convert_d2z_parallel (dim1, dim2, g_ascal, g_bscal, g_z) !XXXASB 142 subroutine convert_d2z_serial (n, g_a, g_b, g_z) argument 157 integer, intent(in) :: g_z 179 call ga_put (g_z, i, i, j, j, val_z, 1) 194 subroutine convert_d2z_parallel (n1, n2, g_a, g_b, g_z) !XXXASB argument 210 integer, intent(in) :: g_z [all …]
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H A D | matutils.F | 190 call ga_check_handle (g_z, 192 call ga_inquire (g_z, dtype, n1, n2) 205 call convert_z2d (g_z, g_re, g_im) 362 subroutine mat_ztrace (g_z, ztr) argument 390 call ga_check_handle (g_z, 408 ztr = ga_zdot (g_z, g_ident) 828 integer, intent(in) :: g_z 849 call ga_check_handle (g_z, 867 call ga_transpose (g_z, g_zhc) 911 call ga_check_handle (g_z, [all …]
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H A D | zmat_checksum.F | 8 double precision function zmat_checksum (g_z) 18 integer, intent(in) :: g_z ! matrix to output 35 call ga_check_handle (g_z, 38 call ga_inquire (g_z, dtype, n1, n2) 57 call convert_z2d (g_z, g_re, g_im)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/cphf/ |
H A D | cphf_int_dbg.F | 10 integer g_x, g_y, g_z 16 g_z = ga_create_atom_blocked(geom, basis, 'cphf: dip z') 18 call int_dip_ga(basis, basis, g_x, g_y, g_z) 22 write(6,*) ga_ddot(g_dens, g_z) 26 if (.not. ga_destroy(g_z)) call errquit('cphf',0, GA_ERR)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cphf/ |
H A D | cphf_int_dbg.F | 10 integer g_x, g_y, g_z 16 g_z = ga_create_atom_blocked(geom, basis, 'cphf: dip z') 18 call int_dip_ga(basis, basis, g_x, g_y, g_z) 22 write(6,*) ga_ddot(g_dens, g_z) 26 if (.not. ga_destroy(g_z)) call errquit('cphf',0, GA_ERR)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
H A D | ga_lkain_2cpl3_ext.F | 778 $ 0, 0, g_z(ipm))) 3421 & g_z,g_a,type 3503 & g_z,type 3597 & g_z,type 3700 & g_z,type 3804 & g_z,type 3930 & g_z,g_a,type 4036 & g_z,type 4897 & g_z(ncomp), 5121 & g_z(ncomp) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/ |
H A D | ga_lkain_2cpl3_ext.F | 778 $ 0, 0, g_z(ipm))) 3421 & g_z,g_a,type 3503 & g_z,type 3597 & g_z,type 3700 & g_z,type 3804 & g_z,type 3930 & g_z,g_a,type 4036 & g_z,type 4897 & g_z(ncomp), 5121 & g_z(ncomp) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/ |
H A D | mp2_make_dip_mom.F | 19 integer g_x, g_y, g_z 42 $ 0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR) 45 call int_dip_ga(basis, basis, g_x, g_y, g_z) 60 scfz = -ga_ddot(g_dens, g_z) 78 mp2z = -ga_ddot(g_dens, g_z) 84 if(.not.ga_destroy(g_z))call errquit('mp2_grad: ga destroy?',0,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/ |
H A D | mp2_make_dip_mom.F | 19 integer g_x, g_y, g_z 42 $ 0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR) 45 call int_dip_ga(basis, basis, g_x, g_y, g_z) 60 scfz = -ga_ddot(g_dens, g_z) 78 mp2z = -ga_ddot(g_dens, g_z) 84 if(.not.ga_destroy(g_z))call errquit('mp2_grad: ga destroy?',0,
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/dports/science/frontistr/FrontISTR-c66bdc397de319ca59a0565b3f3b1a3b33f0c50c/hecmw1/src/couple/ |
H A D | hecmw_couple_judge.c | 33 double *g_z) { in calc_gravity_tri() argument 36 *g_z = (p1_z + p2_z + p3_z) * FRAC_1_3; in calc_gravity_tri() 43 double *g_x, double *g_y, double *g_z) { in calc_gravity_quad() argument 46 *g_z = (p1_z + p2_z + p3_z + p4_z) * FRAC_1_4; in calc_gravity_quad() 101 double g_x, g_y, g_z; in calc_dot_product_tri() local 107 &g_y, &g_z); in calc_dot_product_tri() 111 vp_z = p_z - g_z; in calc_dot_product_tri() 128 double g_x, g_y, g_z; in calc_dot_product_quad() local 135 p4_y, p4_z, &g_x, &g_y, &g_z); in calc_dot_product_quad() 139 vp_z = p_z - g_z; in calc_dot_product_quad()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft_grad/ |
H A D | tddft_grad_compute_p.F | 6 subroutine tddft_grad_compute_p(ipol,naoc,nav,nroots,g_tp,g_z) argument 40 integer g_z(2) ! the global arrays holding Z 74 call nga_copy_patch('n',g_z(ip),alo,ahi,g_tp(ip),blo,bhi) 97 call nga_copy_patch('t',g_z(ip),alo,ahi,g_tp(ip),blo,bhi)
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H A D | tddft_grad_solve.F | 8 + solve_maxit,fn_solve,solve_when,tol2e,g_r,g_z) 101 integer g_z(2) ! linear system solutions 246 call tddft_grad_vec_to_mat(g_z(ip),alo,ahi,g_x,klo,col) 257 call tddft_grad_print_array(ipol,nroots,g_z,dble(ipol))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft_grad/ |
H A D | tddft_grad_compute_p.F | 6 subroutine tddft_grad_compute_p(ipol,naoc,nav,nroots,g_tp,g_z) argument 40 integer g_z(2) ! the global arrays holding Z 74 call nga_copy_patch('n',g_z(ip),alo,ahi,g_tp(ip),blo,bhi) 97 call nga_copy_patch('t',g_z(ip),alo,ahi,g_tp(ip),blo,bhi)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/dk/ |
H A D | int_pxvp_ga.F | 9 subroutine int_pxvp_ga(ibas, g_x, g_y, g_z, oskel) argument 32 integer g_z !< [Output] The \f$z\f$ components 48 call ga_zero(g_z) 93 call ga_acc(g_z, ilo, ihi, jlo, jhi,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/dk/ |
H A D | int_pxvp_ga.F | 9 subroutine int_pxvp_ga(ibas, g_x, g_y, g_z, oskel) argument 32 integer g_z !< [Output] The \f$z\f$ components local 48 call ga_zero(g_z) 93 call ga_acc(g_z, ilo, ihi, jlo, jhi,
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/dports/science/py-esda/esda-2.4.1/esda/tests/ |
H A D | test_gamma.py | 21 self.assertAlmostEqual(g.g_z, 3.1879280354548638) 29 self.assertAlmostEqual(g1.g_z, -3.7057554345954791) 37 self.assertAlmostEqual(g2.g_z, -3.7057554345954791) 45 self.assertAlmostEqual(g3.g_z, 3.7057554345954791) 58 self.assertAlmostEqual(g4.g_z, 3.1879280354548638)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | rohf_hessv3_ext.F | 344 & g_z, ! in : z argument 398 call ga_inquire(g_z(1),gtype,grow,gcol) 418 & g_z, ! in : 467 & g_z, ! in : argument 506 integer g_z(ncompmx), ! [input] A-matrix elements local 594 call ga_copy_patch('n',g_z(ipm),1 ,n ,1 ,nvec, 618 call ga_inquire(g_z(1),gtype,n,nvec) ! get (n,nvec) 684 & g_z, ! in : 701 & g_z(1), ! in : 796 & g_z, argument [all …]
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H A D | int_dip_ga.F | 1 subroutine int_dip_ga(ibas, jbas, g_x, g_y, g_z) argument 15 integer g_x, g_y, g_z local 29 call ga_zero(g_z) 75 call int_dip_put_in_g(g_x, g_y, g_z, ilo,ihi,jlo,jhi, 92 call ga_print(g_z) 99 subroutine int_dip_put_in_g(g_x, g_y, g_z, argument 103 integer g_x, g_y, g_z, ilo, ihi, jlo, jhi local 110 call ga_put(g_z,i,i,j,j,buf(j,3,i),1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | rohf_hessv3_ext.F | 344 & g_z, ! in : z 398 call ga_inquire(g_z(1),gtype,grow,gcol) 418 & g_z, ! in : 467 & g_z, ! in : 506 integer g_z(ncompmx), ! [input] A-matrix elements 594 call ga_copy_patch('n',g_z(ipm),1 ,n ,1 ,nvec, 618 call ga_inquire(g_z(1),gtype,n,nvec) ! get (n,nvec) 684 & g_z, ! in : 701 & g_z(1), ! in : 796 & g_z, [all …]
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H A D | int_dip_ga.F | 1 subroutine int_dip_ga(ibas, jbas, g_x, g_y, g_z) argument 15 integer g_x, g_y, g_z local 29 call ga_zero(g_z) 75 call int_dip_put_in_g(g_x, g_y, g_z, ilo,ihi,jlo,jhi, 92 call ga_print(g_z) 99 subroutine int_dip_put_in_g(g_x, g_y, g_z, argument 103 integer g_x, g_y, g_z, ilo, ihi, jlo, jhi 110 call ga_put(g_z,i,i,j,j,buf(j,3,i),1)
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