/dports/math/py-PyWavelets/pywt-1.2.0/pywt/_extensions/ |
H A D | _cwt.pyx | 14 cdef np.ndarray psi, psi_r, psi_i 44 psi_r = np.zeros(output_len, np.float64) 49 return (psi_r, psi_i) 51 psi_r = np.zeros(output_len, np.float64) 57 return (psi_r, psi_i) 66 return (psi_r, psi_i) 74 return (psi_r, psi_i) 99 return (psi_r, psi_i) 107 return (psi_r, psi_i) 116 return (psi_r, psi_i) [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | psi_dmatrix.F | 25 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local 54 > psi_r,psi_r2) 85 > psi_r,psi_r2) argument 89 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local 142 call Dneall_gmg_Multiply(0,psi_r,n2ft3d, 208 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local 251 real*8 psi_r(n2ft3d,nn) local 276 tsum = tsum + psi_r(k,j)**2 318 real*8 psi_r(n2ft3d,nn) local 345 dbl_mb(v0(1)+i-1) = psi_r(k0,i) [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
H A D | psi_dmatrix.F | 25 real*8 psi_r(n2ft3d,neq(1)+neq(2)) local 54 > psi_r,psi_r2) 85 > psi_r,psi_r2) 89 real*8 psi_r(n2ft3d,neq(1)+neq(2)) 142 call Dneall_gmg_Multiply(0,psi_r,n2ft3d, 208 real*8 psi_r(n2ft3d,neq(1)+neq(2)) 251 real*8 psi_r(n2ft3d,nn) local 276 tsum = tsum + psi_r(k,j)**2 318 real*8 psi_r(n2ft3d,nn) 345 dbl_mb(v0(1)+i-1) = psi_r(k0,i) [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | o_1psi.f90 | 540 psic(1:dffts%nnr)=cmplx(psi_r(1:dffts%nnr,1),psi_r(1:dffts%nnr,2)) 618 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv) 621 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv) 626 psic(:)=cmplx(psi_r(:,1),psi_r(:,2)) 659 psic(1:dffts%nnr)=cmplx(psi_r(1:dffts%nnr,1),psi_r(1:dffts%nnr,2)) 714 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv) 717 psi_r(1:dffts%nnr,1)=psi_r(1:dffts%nnr,1)*v_states(1:dffts%nnr,iv) 724 psic(:)=cmplx(psi_r(:,1),psi_r(:,2)) 742 psi_r(:,1)=0.d0 762 psi_r(:,1)=0.d0 [all …]
|
H A D | energies_xc.f90 | 228 REAL(kind=DP), ALLOCATABLE :: psi_r(:),psi_rs(:) local 348 allocate(psi_r(dfftp%nnr),psi_rs(dfftp%nnr)) 410 call fft_interpolate(dffts, psi_rs, dfftp, psi_r) ! interpolate from smooth to dense 412 psi_r(:)=psi_rs(:) 416 psi_r(ir)=psi_r(ir)**2.d0 423 e_xc(ibnd)=e_xc(ibnd)+psi_r(ir)*vr(ir,ispin)!the 1 is for the spin NOT IMPLEMENTED YET 460 call fft_interpolate(dffts, psi_rs, dfftp, psi_r) ! interpolate from smooth to dense 462 psi_r(:)=psi_rs(:) 466 psi_r(ir)=psi_r(ir)**2.d0 473 e_h(ibnd)=e_h(ibnd)+psi_r(ir)*vr(ir,ispin) [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/ |
H A D | silvestrelli_overlap.F | 26 subroutine silvestrelli_overlap(b,ms,ne,neq,psi_r,psi_r2,W) argument 30 real*8 psi_r(*) local 83 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d), 86 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2,n2ft3d,dbl_mb(Wc(1))) 90 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d), 151 subroutine silvestrelli_overlap2cs(b,ms,ne,neq,psi_r, argument 156 real*8 psi_r(*) 209 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d), 212 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2c,n2ft3d, 217 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d), [all …]
|
H A D | silvestrelli_overlap_old.F | 25 subroutine silvestrelli_overlap_old(b,n,psi_r,W) argument 29 real*8 psi_r(*) local 76 > psi_r(1+(j-1)*n2ft3d), 79 > psi_r(1+(j-1)*n2ft3d), 83 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d), 86 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d),
|
H A D | pspw_wannier_old.F | 24 integer psi(2),psi2(2),psi_r(2) 199 > 'psi_r',psi_r(2),psi_r(1)) 245 > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) 247 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 248 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1))) 278 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)), 286 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)), 294 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)), 429 value = value.and.BA_free_heap(psi_r(2))
|
H A D | pspw_wannier2.F | 38 integer psi(2),psi_r(2),psi_r2(2),Rwav(2) 167 > 'psi_r',psi_r(2),psi_r(1)) 222 > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) 224 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 225 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1))) 231 > dbl_mb(psi_r(1)), 233 call dcopy(n2ft3d*nemaxq,dbl_mb(psi_r2(1)),1,dbl_mb(psi_r(1)),1) 234 call Grsm_hg_fftf0(nfft3d,nemaxq,dbl_mb(psi_r(1))) 236 call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), 408 value = value.and.BA_free_heap(psi_r(2))
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/hfx/ |
H A D | pspw_hfx.F | 676 real*8 psi_r(*) local 709 real*8 psi_r(*) local 970 real*8 psi_r(*) local 1343 call D3dB_rr_Mul(1,psi_r(index2),psi_r(index1), 1436 real*8 psi_r(*) local 1498 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2), 1574 real*8 psi_r(*) local 1629 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2), 2051 call D3dB_rr_Mul(1,psi_r(1,j1),psi_r(1,i1), 2376 real*8 psi_r(*) local [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/hfx/ |
H A D | pspw_shfx.F | 10 real psi_r(*) local 166 real psi_r(*) local 223 real psi_r(*) local 337 real psi_r(*) local 666 call D3dBs_rr_Mul(1,psi_r(index2),psi_r(index1), 754 real psi_r(*) local 825 call D3dBs_rr_Mul(1,psi_r(index1),psi_r(index2), 911 real psi_r(*) local 1064 real psi_r(n2ft3d,*) local 1272 call D3dBs_rr_Mul(1,psi_r(1,j1),psi_r(1,i1), [all …]
|
H A D | pspw_hfx.F | 787 real*8 psi_r(*) local 820 real*8 psi_r(*) local 1097 real*8 psi_r(*) local 1460 call D3dB_rr_Mul(1,psi_r(index2),psi_r(index1), 1546 real*8 psi_r(*) local 1610 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2), 1689 real*8 psi_r(*) local 1744 call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2), 2167 call D3dB_rr_Mul(1,psi_r(1,j1),psi_r(1,i1), 3352 real*8 psi_r(*) local [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/electron/ |
H A D | psi_H.F | 28 > psi_k,psi_r, argument 37 real*8 psi_r(*) local 300 > psi_k,psi_r, argument 306 real*8 psi_r(*) local 531 > psi_r, argument 538 real*8 psi_r(*) local 634 > psi_r, 702 > psi_r, argument 709 real*8 psi_r(*) local 875 > psi_k,psi_r, argument [all …]
|
H A D | psi_Hv4.F | 33 > psi_k,psi_r, argument 42 real*8 psi_r(*) local 326 > psi_k,psi_r, argument 332 real*8 psi_r(*) local 557 > psi_r, argument 564 real*8 psi_r(*) local 657 > psi_r, 727 > psi_r, argument 734 real*8 psi_r(*) local 905 > psi_k,psi_r, argument [all …]
|
H A D | electron.F | 63 > 'psi_r',psi_r(2),psi_r(1)) 142 > BA_free_heap(psi_r(2)) 992 electron_psi_r_ptr = psi_r(1) 1645 > dbl_mb(psi_r(1)), 1657 > dbl_mb(psi_r(1)), 1705 > dbl_mb(psi_r(1)), 1711 > dbl_mb(psi_r(1)), 1761 > dbl_mb(psi_r(1)), 1769 > dbl_mb(psi_r(1)), 1829 > dbl_mb(psi_r(1)), [all …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/ |
H A D | silvestrelli_overlap_old.F | 25 subroutine silvestrelli_overlap_old(b,n,psi_r,W) argument 29 real*8 psi_r(*) local 76 > psi_r(1+(j-1)*n2ft3d), 79 > psi_r(1+(j-1)*n2ft3d), 83 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d), 86 call D3dB_rr_dot(1,psi_r(1+(i-1)*n2ft3d),
|
H A D | silvestrelli_overlap.F | 26 subroutine silvestrelli_overlap(b,ms,ne,neq,psi_r,psi_r2,W) argument 30 real*8 psi_r(*) local 83 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d), 86 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2,n2ft3d,dbl_mb(Wc(1))) 90 > psi_r(1+(j-1+(ms-1)*neq(1))*n2ft3d), 93 call Dneall_ggm_sym_Multiply(ms,psi_r,psi_r2,n2ft3d,dbl_mb(Ws(1)))
|
H A D | pspw_wannier_old.F | 24 integer psi(2),psi2(2),psi_r(2) 199 > 'psi_r',psi_r(2),psi_r(1)) 245 > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) 247 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 248 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1))) 278 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)), 286 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)), 294 > dbl_mb(psi_r(1)+(ms-1)*n2ft3d*ne(1)), 429 value = value.and.BA_free_heap(psi_r(2))
|
H A D | pspw_wannier2.F | 38 integer psi(2),psi_r(2),psi_r2(2),Rwav(2) 167 > 'psi_r',psi_r(2),psi_r(1)) 222 > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) 224 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 225 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1))) 231 > dbl_mb(psi_r(1)), 233 call dcopy(n2ft3d*nemaxq,dbl_mb(psi_r2(1)),1,dbl_mb(psi_r(1)),1) 234 call Grsm_hg_fftf0(nfft3d,nemaxq,dbl_mb(psi_r(1))) 236 call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), 408 value = value.and.BA_free_heap(psi_r(2))
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/electron/ |
H A D | psi_H.F | 28 > psi_k,psi_r, 37 real*8 psi_r(*) 221 call D3dB_rr_Mul2(1,psi_r(1+(indx1-1)*n2ft3d), 287 > psi_r, 294 real*8 psi_r(*) 389 > psi_r, 457 > psi_r, 464 real*8 psi_r(*) 566 > psi_r, 628 > psi_k,psi_r, [all …]
|
H A D | psi_Hv4.F | 33 > psi_k,psi_r, 42 real*8 psi_r(*) 252 call D3dB_rr_Mul2(1,psi_r(1+(indx1-1)*n2ft3d), 323 > psi_r, 330 real*8 psi_r(*) 423 > psi_r, 493 > psi_r, 500 real*8 psi_r(*) 601 > psi_r, 672 > psi_k,psi_r, [all …]
|
H A D | electron.F | 59 > 'psi_r',psi_r(2),psi_r(1)) 125 > BA_free_heap(psi_r(2)) 478 call pspw_energy_SIC(ispin,dbl_mb(psi_r(1)), 1478 > dbl_mb(psi_r(1)), 1490 > dbl_mb(psi_r(1)), 1546 > dbl_mb(psi_r(1)), 1549 > dbl_mb( psi_r(1)+index1r), 1554 > dbl_mb(psi_r(1)), 1557 > dbl_mb( psi_r(1)+index1r), 1614 > dbl_mb(psi_r(1)), [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/ |
H A D | paw_psi_H.F | 27 > psi_k,psi_r, argument 34 real*8 psi_r(*) local 125 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d), 175 > psi_k,psi_r, argument 182 real*8 psi_r(*) local 274 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d),
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/ |
H A D | paw_psi_H.F | 27 > psi_k,psi_r, 34 real*8 psi_r(*) 125 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d), 175 > psi_k,psi_r, 182 real*8 psi_r(*) 274 call D3dB_rr_Mul2(1,psi_r(1+(n-1)*n2ft3d),
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
H A D | inner_loop_qmmm_step.F | 11 > Hpsi,psi_r, argument 26 real*8 psi_r(2*nfft3d,nemax) local 203 call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) 204 call Pack_c_unpack(1,psi_r(1,n)) 205 call D3dB_cr_fft3b(1,psi_r(1,n)) 206 call D3dB_r_Zero_Ends(1,psi_r(1,n)) 229 dn(i,ms) = dn(i,ms) + scal2*(psi_r(i,n)**2) 340 > call psi_H(ispin,ne,psi1,psi_r, 347 > call psi_Hv4(ispin,ne,psi1,psi_r, 488 call dplot_iteration((it+it_sum),ispin,ne,psi1,dn,psi_r) [all …]
|